A0A3Q0KU16_SCHMA Loading...

Wd40 protein, putative

AlphaFold DB , UniProt , Accession A0A3Q0KU16, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 182 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
1M85.3Confident92.8Very high75 Ų75115.5 Ų115.537%0.36954%0.535SS..  0148.50178.5172.844.200109I15 I18 C26 V35 T37M1-I15 HydrophobicContact CE-CB 4.29Å; M1-I15 HydrophobicContact CE-CD1 3.61Å; M1-I15 PolarHBondContact O-N 3.1Å; M1-I15 HydrophobicContact SD-CD1 4.48Å; M1-I18 HydrophobicContact CE-CD1 3.2Å; M1-C26 HydrophobicContact SD-CB 3.57Å; M1-C26 VanDerWaalsContact SD-CB 3.57Å; M1-V35 HydrophobicContact CE-CG2 4.07Å; M1-T37 HydrophobicContact CE-CG2 3.17Å; M1-T37 HydrophobicContact SD-CG2 3.82Å
2N91.2Very high92.6Very high73 Ų73112.8 Ų112.839%0.3953%0.532SS..EExtended strand (participates in β ladder)trans-126.1139-177.2-64.6-52.5000110.1W4 K11 S14N2-W4 HydrophobicContact CB-CZ2 4.12Å; N2-K11 HydrophobicContact CB-CD 4.11Å; N2-K11 HydrophobicContact CB-CG 4.31Å; N2-K11 WeakPolarHBondContact OD1-CD 3.07Å; N2-S14 WeakPolarHBondContact OD1-CB 3.36Å; N2-S14 PolarHBondContact OD1-OG 2.69Å
3L91.1Very high92.3Very high39 Ų39107.5 Ų107.520%0.20451%0.506CS..EExtended strand (participates in β ladder)trans-97.5133.8167.7-176.566.2000109.1K11 V12 F13 F28L3-K11 CarbonylContact O-C 3.57Å; L3-K11 WeakPolarHBondContact O-CA 3.28Å; L3-V12 HydrophobicContact CD2-CB 4.35Å; L3-V12 HydrophobicContact CG-CB 4.36Å; L3-V12 HydrophobicContact CG-CG2 4.31Å; L3-V12 PolarHBondContact O-N 3.46Å; L3-F13 HydrophobicContact CB-CD2 4.15Å; L3-F13 HydrophobicContact CB-CE2 3.86Å; L3-F13 HydrophobicContact CB-CZ 4.15Å; L3-F13 HydrophobicContact CD2-CD1 4.48Å; L3-F13 HydrophobicContact CD2-CE1 3.64Å; L3-F13 HydrophobicContact CD2-CE2 3.88Å; L3-F13 HydrophobicContact CD2-CZ 3.29Å; L3-F13 HydrophobicContact CG-CZ 4.35Å; L3-F13 PolarHBondContact N-O 3.21Å; L3-F28 HydrophobicContact CD1-CE1 4.05Å; L3-F28 HydrophobicContact CD1-CZ 3.68Å
4W93.7Very high92Very high146 Ų146103.5 Ų103.555%0.55350%0.496SS*.EExtended strand (participates in β ladder)trans-121.6136.4-177.3-56.685.5000110.4N2 K10 K11N2-W4 HydrophobicContact CB-CZ2 4.12Å; W4-K10 CarbonylContact C-O 3.59Å; W4-K10 WeakPolarHBondContact CA-O 3.42Å; W4-K11 HydrophobicContact CD2-CB 4.27Å; W4-K11 HydrophobicContact CE3-CB 3.84Å; W4-K11 VanDerWaalsContact CE3-N 3.34Å; W4-K11 HydrophobicContact CH2-CB 4.17Å; W4-K11 HydrophobicContact CZ3-CB 3.79Å
5D92.8Very high91.3Very high49 Ų4997.2 Ų97.226%0.26247%0.466SS..EExtended strand (participates in β ladder)trans-88.6113.7166.7-176.3-31.5000107.8R7 C8 Q9 K10 V12D5-R7 VanDerWaalsContact C-N 3.34Å; D5-R7 WeakPolarHBondContact OD1-CA 3.34Å; D5-R7 VanDerWaalsContact OD1-CB 3.28Å; D5-R7 WeakPolarHBondContact OD1-CB 3.07Å; D5-R7 PolarHBondContact OD1-N 2.86Å; D5-C8 HydrophobicContact CB-CB 4.46Å; D5-C8 PolarHBondContact OD1-N 2.73Å; D5-Q9 VanDerWaalsContact O-CA 3.29Å; D5-Q9 WeakPolarHBondContact O-CA 3.47Å; D5-Q9 PolarHBondContact O-N 3.27Å; D5-K10 PolarHBondContact N-O 2.78Å; D5-K10 PolarHBondContact O-N 2.9Å; D5-V12 HydrophobicContact CB-CG2 3.74Å
6L93.3Very high90.2Very high154 Ų15496.6 Ų96.681%0.80647%0.472SS*.THydrogen-bonded Turntrans-71.5-27.3-178.5-58.7-178.7000113C8L6-C8 VanDerWaalsContact C-N 3.34Å
7R95.7Very high88.7Confident231 Ų231100.3 Ų100.387%0.87250%0.495SS*.THydrogen-bonded Turntrans-68.9-39.8178.2-51.2-177.9-155.6130.62110.3D5D5-R7 VanDerWaalsContact C-N 3.34Å; D5-R7 WeakPolarHBondContact OD1-CA 3.34Å; D5-R7 VanDerWaalsContact OD1-CB 3.28Å; D5-R7 WeakPolarHBondContact OD1-CB 3.07Å; D5-R7 PolarHBondContact OD1-N 2.86Å
8C95.1Very high88.1Confident76 Ų7695.5 Ų95.551%0.51447%0.471SS..THydrogen-bonded Turntrans-97.2-7.1-178.7-59.20000113.9D5 L6 K10D5-C8 HydrophobicContact CB-CB 4.46Å; D5-C8 PolarHBondContact OD1-N 2.73Å; L6-C8 VanDerWaalsContact C-N 3.34Å; C8-K10 HydrophobicContact CB-CB 4.37Å; C8-K10 HydrophobicContact CB-CD 4.47Å; C8-K10 WeakPolarHBondContact O-CG 3.29Å; C8-K10 PolarHBondContact O-N 3.36Å
9Q94.8Very high88.3Confident173 Ų17391.7 Ų91.781%0.80845%0.452SS*.THydrogen-bonded Turntrans52.237.8-173.1-56.5179.116.200113.1D5D5-Q9 VanDerWaalsContact O-CA 3.29Å; D5-Q9 WeakPolarHBondContact O-CA 3.47Å; D5-Q9 PolarHBondContact O-N 3.27Å
10K94.6Very high88.5Confident147 Ų14795.1 Ų95.164%0.63947%0.467SS*.EExtended strand (participates in β ladder)trans-123.6145.2-175.2-77.7176.6-175.8-178.80111.1W4 D5 C8 V12W4-K10 CarbonylContact C-O 3.59Å; W4-K10 WeakPolarHBondContact CA-O 3.42Å; D5-K10 PolarHBondContact N-O 2.78Å; D5-K10 PolarHBondContact O-N 2.9Å; C8-K10 HydrophobicContact CB-CB 4.37Å; C8-K10 HydrophobicContact CB-CD 4.47Å; C8-K10 WeakPolarHBondContact O-CG 3.29Å; C8-K10 PolarHBondContact O-N 3.36Å; K10-V12 PolarHBondContact O-N 2.81Å
11K92.9Very high88.8Confident107 Ų10797 Ų9747%0.46547%0.472SS..EExtended strand (participates in β ladder)trans-64.7122.8165.4-174.5178.267.2168.90108.3N2 L3 W4 S14N2-K11 HydrophobicContact CB-CD 4.11Å; N2-K11 HydrophobicContact CB-CG 4.31Å; N2-K11 WeakPolarHBondContact OD1-CD 3.07Å; L3-K11 CarbonylContact O-C 3.57Å; L3-K11 WeakPolarHBondContact O-CA 3.28Å; W4-K11 HydrophobicContact CD2-CB 4.27Å; W4-K11 HydrophobicContact CE3-CB 3.84Å; W4-K11 VanDerWaalsContact CE3-N 3.34Å; W4-K11 HydrophobicContact CH2-CB 4.17Å; W4-K11 HydrophobicContact CZ3-CB 3.79Å; K11-S14 PolarHBondContact NZ-OG 3.07Å
12V90.3Very high89.2Confident83 Ų8398.1 Ų98.150%0.50348%0.484SS..EExtended strand (participates in β ladder)trans-74.7-56.4173.7-169.10000108.8L3 D5 K10L3-V12 HydrophobicContact CD2-CB 4.35Å; L3-V12 HydrophobicContact CG-CB 4.36Å; L3-V12 HydrophobicContact CG-CG2 4.31Å; L3-V12 PolarHBondContact O-N 3.46Å; D5-V12 HydrophobicContact CB-CG2 3.74Å; K10-V12 PolarHBondContact O-N 2.81Å
13F88.8Confident89.4Confident45 Ų4598.4 Ų98.420%0.19749%0.489CS..EExtended strand (participates in β ladder)trans-156.8161.7173.650.2-103.3000111.6L3 I15 L49 L52L3-F13 HydrophobicContact CB-CD2 4.15Å; L3-F13 HydrophobicContact CB-CE2 3.86Å; L3-F13 HydrophobicContact CB-CZ 4.15Å; L3-F13 HydrophobicContact CD2-CD1 4.48Å; L3-F13 HydrophobicContact CD2-CE1 3.64Å; L3-F13 HydrophobicContact CD2-CE2 3.88Å; L3-F13 HydrophobicContact CD2-CZ 3.29Å; L3-F13 HydrophobicContact CG-CZ 4.35Å; L3-F13 PolarHBondContact N-O 3.21Å; F13-I15 HydrophobicContact CD2-CG1 3.81Å; F13-I15 HydrophobicContact CE2-CD1 4.08Å; F13-I15 HydrophobicContact CE2-CG1 3.61Å; F13-L49 HydrophobicContact CE2-CD2 3.98Å; F13-L49 HydrophobicContact CZ-CB 4.26Å; F13-L49 HydrophobicContact CZ-CD2 3.9Å; F13-L52 HydrophobicContact CD1-CD2 4.42Å; F13-L52 HydrophobicContact CD2-CD1 4.4Å; F13-L52 HydrophobicContact CD2-CD2 3.64Å; F13-L52 HydrophobicContact CE1-CD2 4.14Å; F13-L52 HydrophobicContact CE2-CD2 3.31Å; F13-L52 HydrophobicContact CG-CD1 4.39Å; F13-L52 HydrophobicContact CG-CD2 4.2Å; F13-L52 HydrophobicContact CZ-CD2 3.58Å
14S88Confident89.6Confident51 Ų5199.2 Ų99.236%0.35750%0.496SS..EExtended strand (participates in β ladder)trans-92.5134.7165-63.80000108N2 K11 P16N2-S14 WeakPolarHBondContact OD1-CB 3.36Å; N2-S14 PolarHBondContact OD1-OG 2.69Å; K11-S14 PolarHBondContact NZ-OG 3.07Å; S14-P16 WeakPolarHBondContact O-CD 3.2Å
15I82.7Confident89.8Confident9 Ų993.8 Ų93.85%0.04648%0.48CS..  trans-87.7110.6175.3-56.2168.2000106.5M1 F13 I18 V35 T47 L49M1-I15 HydrophobicContact CE-CB 4.29Å; M1-I15 HydrophobicContact CE-CD1 3.61Å; M1-I15 PolarHBondContact O-N 3.1Å; M1-I15 HydrophobicContact SD-CD1 4.48Å; F13-I15 HydrophobicContact CD2-CG1 3.81Å; F13-I15 HydrophobicContact CE2-CD1 4.08Å; F13-I15 HydrophobicContact CE2-CG1 3.61Å; I15-I18 HydrophobicContact CB-CD1 3.89Å; I15-I18 HydrophobicContact CB-CG1 4.39Å; I15-I18 HydrophobicContact CG2-CD1 3.32Å; I15-I18 HydrophobicContact CG2-CG1 3.59Å; I15-V35 HydrophobicContact CD1-CG2 3.82Å; I15-T47 HydrophobicContact CG2-CG2 4.14Å; I15-L49 HydrophobicContact CD1-CD2 3.9Å
16P72.4Confident89.9Confident87 Ų8795.2 Ų95.257%0.56549%0.493SS*.  trans-72.7141.9-168.228-33.1000112.3S14 I18S14-P16 WeakPolarHBondContact O-CD 3.2Å; P16-I18 VanDerWaalsContact C-N 3.29Å; P16-I18 PolarHBondContact O-N 2.73Å
17D65.3Low90.1Very high160 Ų16089.6 Ų89.686%0.85646%0.464SS*.  trans24.957.5166.1-71.7-15.8000116.5H19D17-H19 VanDerWaalsContact C-N 3.29Å; D17-H19 PolarHBondContact O-N 2.65Å
18I77.6Confident90.1Very high14 Ų1483.8 Ų83.87%0.07245%0.445CS..  trans-67.5-37.4-177.5-50.2172.4000109.8M1 I15 P16 T37 K45M1-I18 HydrophobicContact CE-CD1 3.2Å; I15-I18 HydrophobicContact CB-CD1 3.89Å; I15-I18 HydrophobicContact CB-CG1 4.39Å; I15-I18 HydrophobicContact CG2-CD1 3.32Å; I15-I18 HydrophobicContact CG2-CG1 3.59Å; P16-I18 VanDerWaalsContact C-N 3.29Å; P16-I18 PolarHBondContact O-N 2.73Å; I18-T37 HydrophobicContact CD1-CG2 4.11Å; I18-T37 VanDerWaalsContact CG2-OG1 3.3Å; I18-T37 WeakPolarHBondContact CG2-OG1 3.29Å; I18-K45 HydrophobicContact CG2-CB 3.83Å; I18-K45 HydrophobicContact CG2-CD 3.54Å; I18-K45 HydrophobicContact CG2-CG 4.3Å; I18-K45 WeakPolarHBondContact O-CD 3.46Å; I18-K45 WeakPolarHBondContact O-CE 3.2Å; I18-K45 PolarHBondContact O-NZ 3.32Å
19H92.2Very high90.1Very high24 Ų2480.9 Ų80.911%0.11143%0.425CS..  trans-130.6154.4-172.8-64.5-75.3000112.1D17 K21 T37 S39 D41 S43D17-H19 VanDerWaalsContact C-N 3.29Å; D17-H19 PolarHBondContact O-N 2.65Å; H19-K21 VanDerWaalsContact C-N 3.3Å; H19-K21 WeakPolarHBondContact CB-O 3.34Å; H19-T37 VanDerWaalsContact NE2-CB 3.33Å; H19-T37 WeakPolarHBondContact NE2-CB 3.46Å; H19-T37 PolarHBondContact NE2-O 2.97Å; H19-T37 PolarHBondContact NE2-OG1 3.41Å; H19-S39 WeakPolarHBondContact CB-OG 3.47Å; H19-S39 VanDerWaalsContact ND1-CB 3.32Å; H19-S39 WeakPolarHBondContact ND1-CB 3.4Å; H19-D41 WeakPolarHBondContact CB-OD2 3.4Å; H19-D41 IonicContact CG-OD2 2.9Å; H19-D41 IonicContact ND1-OD1 2.92Å; H19-D41 IonicContact ND1-OD2 3.42Å; H19-S43 PolarHBondContact CE1-O 3.17Å; H19-S43 VanDerWaalsContact CE1-O 3.31Å; H19-S43 PolarHBondContact CE1-OG 2.93Å; H19-S43 PolarHBondContact ND1-OG 2.95Å
20Q91.9Very high90.2Very high159 Ų15975.9 Ų75.974%0.74341%0.407SS*.SBendtrans-78.2-18.8176.7-66.1175.2-1.100112.3D41Q20-D41 HydrophobicContact CB-CB 4.21Å; Q20-D41 PolarHBondContact N-OD2 3.27Å
21K94.4Very high90.2Very high134 Ų13474 Ų7458%0.58340%0.404SS*.SBendtrans-134.7179176.3-57.7-175.1-179176.60111.2H19 S39 T40 D41H19-K21 VanDerWaalsContact C-N 3.3Å; H19-K21 WeakPolarHBondContact CB-O 3.34Å; K21-S39 PolarHBondContact O-OG 3.26Å; K21-T40 WeakPolarHBondContact CB-OG1 3.44Å; K21-D41 HydrophobicContact CB-CB 3.88Å; K21-D41 HydrophobicContact CD-CB 4.2Å; K21-D41 HydrophobicContact CG-CB 3.87Å
22T93.9Very high90.3Very high99 Ų9970.7 Ų70.761%0.60740%0.401SS*.  trans-49.1121.6-176.2-48.40000112.4S39 T40T22-S39 WeakPolarHBondContact O-CA 3.43Å; T22-S39 PolarHBondContact O-OG 3.09Å; T22-S39 VanDerWaalsContact O-OG 3.04Å; T22-T40 PolarHBondContact N-OG1 3.44Å; T22-T40 PolarHBondContact O-N 3.25Å; T22-T40 PolarHBondContact O-OG1 3.3Å; T22-T40 VanDerWaalsContact O-OG1 3.05Å
23P95.1Very high90.5Very high79 Ų7971.2 Ų71.251%0.51340%0.401SS..EExtended strand (participates in β ladder)trans-62.1143168.5-19.632000111.2T38P23-T38 CarbonylContact C-O 3.58Å; P23-T38 VanDerWaalsContact CA-O 3.25Å; P23-T38 WeakPolarHBondContact CA-O 3.1Å
24T96.7Very high90.7Very high56 Ų5669.7 Ų69.734%0.34440%0.395SS..EExtended strand (participates in β ladder)trans-113.8-36.8-174.5480000113.1T38 S39 T40 V65 S66T24-T38 PolarHBondContact N-O 2.97Å; T24-T38 VanDerWaalsContact OG1-C 3.25Å; T24-T38 WeakPolarHBondContact OG1-CB 3.45Å; T24-T38 PolarHBondContact OG1-O 3.09Å; T24-T38 PolarHBondContact OG1-OG1 2.88Å; T24-S39 PolarHBondContact OG1-N 3.01Å; T24-T40 HydrophobicContact CG2-CG2 3.57Å; T24-V65 WeakPolarHBondContact CB-O 3.42Å; T24-V65 WeakPolarHBondContact CG2-O 3.49Å; T24-V65 PolarHBondContact OG1-O 2.86Å; T24-S66 WeakPolarHBondContact CB-O 3.25Å
25C96.4Very high91.1Very high33 Ų3367.5 Ų67.522%0.22338%0.38CS..EExtended strand (participates in β ladder)trans-142154.1175.9-1770000110.1T37 T38C25-T37 WeakPolarHBondContact O-CA 3.41Å; C25-T38 VanDerWaalsContact CB-OG1 3.25Å; C25-T38 WeakPolarHBondContact CB-OG1 3.5Å; C25-T38 PolarHBondContact N-OG1 3.17Å; C25-T38 PolarHBondContact O-N 2.77Å; C25-T38 VanDerWaalsContact O-N 3.11Å
26C95.8Very high91.7Very high79 Ų7967.3 Ų67.353%0.53438%0.379SS..EExtended strand (participates in β ladder)trans-142.6140167.363.10000111.5M1 I36 T37M1-C26 HydrophobicContact SD-CB 3.57Å; M1-C26 VanDerWaalsContact SD-CB 3.57Å; C26-I36 VanDerWaalsContact CA-O 3.28Å; C26-I36 WeakPolarHBondContact CA-O 3.44Å; C26-T37 HydrophobicContact CB-CG2 3.93Å
27L96.6Very high92.9Very high35 Ų3563.3 Ų63.318%0.18335%0.353CS..EExtended strand (participates in β ladder)trans-144.2157.2174.462.5144.3000111V35 I36 A68 I70L27-V35 CarbonylContact O-C 3.51Å; L27-V35 VanDerWaalsContact O-CA 3.3Å; L27-V35 WeakPolarHBondContact O-CA 3.3Å; L27-I36 HydrophobicContact CD1-CD1 4.47Å; L27-I36 HydrophobicContact CD2-CB 3.97Å; L27-I36 HydrophobicContact CD2-CG2 4.15Å; L27-I36 HydrophobicContact CG-CB 4.02Å; L27-I36 PolarHBondContact N-O 3.18Å; L27-I36 PolarHBondContact O-N 2.93Å; L27-A68 HydrophobicContact CD2-CB 3.88Å; L27-I70 HydrophobicContact CD1-CB 3.98Å; L27-I70 HydrophobicContact CD1-CG2 3.45Å; L27-I70 VanDerWaalsContact CD1-CG2 3.45Å
28F96.2Very high94.4Very high109 Ų10955.7 Ų55.748%0.47831%0.312SS..EExtended strand (participates in β ladder)trans-82.5148.4167.6-69.1-79000110.3L3 C34 V35 L49L3-F28 HydrophobicContact CD1-CE1 4.05Å; L3-F28 HydrophobicContact CD1-CZ 3.68Å; F28-C34 WeakPolarHBondContact CA-O 3.39Å; F28-V35 HydrophobicContact CD1-CG1 3.65Å; F28-V35 HydrophobicContact CE1-CG1 3.67Å; F28-V35 HydrophobicContact CG-CG1 4.44Å; F28-V35 HydrophobicContact CZ-CG1 4.47Å; F28-L49 HydrophobicContact CD1-CD1 3.88Å; F28-L49 HydrophobicContact CE1-CD1 3.62Å
29T96.2Very high95.4Very high16 Ų1655 Ų5510%0.09831%0.309CS..  trans-64.8152.1160.852.60000109.8N31 G32 C34 I36 I70T29-N31 WeakPolarHBondContact CB-OD1 3.21Å; T29-N31 PolarHBondContact O-N 2.8Å; T29-N31 VanDerWaalsContact O-N 3.1Å; T29-N31 PolarHBondContact OG1-OD1 2.91Å; T29-G32 WeakPolarHBondContact O-CA 3.14Å; T29-G32 PolarHBondContact O-N 2.81Å; T29-C34 HydrophobicContact CG2-CB 3.68Å; T29-C34 PolarHBondContact N-O 2.85Å; T29-C34 PolarHBondContact OG1-N 2.88Å; T29-C34 VanDerWaalsContact OG1-N 3.09Å; T29-C34 PolarHBondContact OG1-O 3.42Å; T29-I36 HydrophobicContact CG2-CD1 4.16Å; T29-I36 HydrophobicContact CG2-CG1 4.22Å; T29-I70 HydrophobicContact CG2-CD1 4.4Å
30P96.3Very high95.6Very high67 Ų6755.5 Ų55.544%0.43531%0.314SS..THydrogen-bonded Turntrans-57.4-30.6-175.7-28.836000114.7G32 I70 A71 R72P30-G32 VanDerWaalsContact C-N 3.25Å; P30-G32 PolarHBondContact O-N 3.22Å; P30-I70 HydrophobicContact CG-CG2 4.14Å; P30-A71 WeakPolarHBondContact CG-O 3.25Å; P30-R72 WeakPolarHBondContact CB-O 3.2Å; P30-R72 WeakPolarHBondContact CG-O 3.01Å
31N95Very high95.9Very high108 Ų10849.1 Ų49.158%0.57829%0.285SS*.THydrogen-bonded Turntrans-77.9-3.6174.965.410.8000114.3T29 N33T29-N31 WeakPolarHBondContact CB-OD1 3.21Å; T29-N31 PolarHBondContact O-N 2.8Å; T29-N31 VanDerWaalsContact O-N 3.1Å; T29-N31 PolarHBondContact OG1-OD1 2.91Å; N31-N33 PolarHBondContact O-N 3.17Å; N31-N33 PolarHBondContact OD1-N 3.49Å
32G94.5Very high96Very high38 Ų3843.2 Ų43.239%0.39226%0.261SS..SBendtrans71.63.1179.100000115.7T29 P30T29-G32 WeakPolarHBondContact O-CA 3.14Å; T29-G32 PolarHBondContact O-N 2.81Å; P30-G32 VanDerWaalsContact C-N 3.25Å; P30-G32 PolarHBondContact O-N 3.22Å
33N94.2Very high96.2Very high93 Ų9338.5 Ų38.550%0.49723%0.232SC..SBendtrans-84.3-25-173-67.3-32.5000113.4N31 L49N31-N33 PolarHBondContact O-N 3.17Å; N31-N33 PolarHBondContact OD1-N 3.49Å; N33-L49 WeakPolarHBondContact O-CB 3.3Å; N33-L49 PolarHBondContact O-N 3.27Å
34C94.3Very high96.3Very high13 Ų1334.8 Ų34.89%0.08821%0.208CC..EExtended strand (participates in β ladder)trans-129.1160.4-176.4-64.30000111.2F28 T29 C46 T47F28-C34 WeakPolarHBondContact CA-O 3.39Å; T29-C34 HydrophobicContact CG2-CB 3.68Å; T29-C34 PolarHBondContact N-O 2.85Å; T29-C34 PolarHBondContact OG1-N 2.88Å; T29-C34 VanDerWaalsContact OG1-N 3.09Å; T29-C34 PolarHBondContact OG1-O 3.42Å; C34-C46 VanDerWaalsContact CB-SG 3.55Å; C34-T47 CarbonylContact C-O 3.57Å; C34-T47 WeakPolarHBondContact CA-O 3.44Å; C34-T47 WeakPolarHBondContact CB-O 3.07Å
35V95.1Very high96.2Very high6 Ų633.7 Ų33.74%0.03620%0.199CC..EExtended strand (participates in β ladder)trans-114.2140164.6-69.60000110.4M1 I15 L27 F28 C46 T47 L49M1-V35 HydrophobicContact CE-CG2 4.07Å; I15-V35 HydrophobicContact CD1-CG2 3.82Å; L27-V35 CarbonylContact O-C 3.51Å; L27-V35 VanDerWaalsContact O-CA 3.3Å; L27-V35 WeakPolarHBondContact O-CA 3.3Å; F28-V35 HydrophobicContact CD1-CG1 3.65Å; F28-V35 HydrophobicContact CE1-CG1 3.67Å; F28-V35 HydrophobicContact CG-CG1 4.44Å; F28-V35 HydrophobicContact CZ-CG1 4.47Å; V35-C46 CarbonylContact O-C 3.47Å; V35-C46 WeakPolarHBondContact O-CA 3.47Å; V35-T47 PolarHBondContact N-O 3.49Å; V35-T47 PolarHBondContact O-N 3.44Å; V35-L49 HydrophobicContact CB-CD2 4.46Å; V35-L49 HydrophobicContact CG1-CD1 4.06Å; V35-L49 HydrophobicContact CG1-CD2 3.78Å; V35-L49 HydrophobicContact CG1-CG 4.19Å; V35-L49 HydrophobicContact CG2-CD2 3.98Å
36I96.1Very high96.2Very high5 Ų533 Ų333%0.02619%0.194CC..EExtended strand (participates in β ladder)trans-102.5133.1169.1-58.9174.5000107.7C26 L27 T29 T44 K45 C46 A68 I70 L77C26-I36 VanDerWaalsContact CA-O 3.28Å; C26-I36 WeakPolarHBondContact CA-O 3.44Å; L27-I36 HydrophobicContact CD1-CD1 4.47Å; L27-I36 HydrophobicContact CD2-CB 3.97Å; L27-I36 HydrophobicContact CD2-CG2 4.15Å; L27-I36 HydrophobicContact CG-CB 4.02Å; L27-I36 PolarHBondContact N-O 3.18Å; L27-I36 PolarHBondContact O-N 2.93Å; T29-I36 HydrophobicContact CG2-CD1 4.16Å; T29-I36 HydrophobicContact CG2-CG1 4.22Å; I36-T44 HydrophobicContact CG2-CG2 3.66Å; I36-K45 CarbonylContact C-O 3.59Å; I36-K45 VanDerWaalsContact CA-O 3.25Å; I36-K45 WeakPolarHBondContact CA-O 3.42Å; I36-C46 HydrophobicContact CG1-CB 4.43Å; I36-A68 HydrophobicContact CG2-CB 4.48Å; I36-I70 HydrophobicContact CD1-CD1 3.86Å; I36-L77 HydrophobicContact CD1-CD1 3.73Å; I36-L77 HydrophobicContact CD1-CD2 4.18Å; I36-L77 HydrophobicContact CD1-CG 4.49Å; I36-L77 HydrophobicContact CG2-CD1 4.19Å
37T96.8Very high96.1Very high2 Ų229.3 Ų29.31%0.01217%0.169CC..EExtended strand (participates in β ladder)trans-132144.8175.154.30000111.5M1 I18 H19 C25 C26 T44 K45M1-T37 HydrophobicContact CE-CG2 3.17Å; M1-T37 HydrophobicContact SD-CG2 3.82Å; I18-T37 HydrophobicContact CD1-CG2 4.11Å; I18-T37 VanDerWaalsContact CG2-OG1 3.3Å; I18-T37 WeakPolarHBondContact CG2-OG1 3.29Å; H19-T37 VanDerWaalsContact NE2-CB 3.33Å; H19-T37 WeakPolarHBondContact NE2-CB 3.46Å; H19-T37 PolarHBondContact NE2-O 2.97Å; H19-T37 PolarHBondContact NE2-OG1 3.41Å; C25-T37 WeakPolarHBondContact O-CA 3.41Å; C26-T37 HydrophobicContact CB-CG2 3.93Å; T37-T44 CarbonylContact O-C 3.55Å; T37-T44 VanDerWaalsContact O-CA 3.24Å; T37-T44 WeakPolarHBondContact O-CA 3.38Å; T37-K45 PolarHBondContact N-O 2.79Å; T37-K45 PolarHBondContact O-N 2.93Å
38T97.7Very high95.9Very high0 Ų029.2 Ų29.20%017%0.169CC..EExtended strand (participates in β ladder)trans-116.2159.317558.60000110P23 T24 C25 S43 T44 V65 A68P23-T38 CarbonylContact C-O 3.58Å; P23-T38 VanDerWaalsContact CA-O 3.25Å; P23-T38 WeakPolarHBondContact CA-O 3.1Å; T24-T38 PolarHBondContact N-O 2.97Å; T24-T38 VanDerWaalsContact OG1-C 3.25Å; T24-T38 WeakPolarHBondContact OG1-CB 3.45Å; T24-T38 PolarHBondContact OG1-O 3.09Å; T24-T38 PolarHBondContact OG1-OG1 2.88Å; C25-T38 VanDerWaalsContact CB-OG1 3.25Å; C25-T38 WeakPolarHBondContact CB-OG1 3.5Å; C25-T38 PolarHBondContact N-OG1 3.17Å; C25-T38 PolarHBondContact O-N 2.77Å; C25-T38 VanDerWaalsContact O-N 3.11Å; T38-S43 WeakPolarHBondContact CA-O 3.46Å; T38-T44 HydrophobicContact CG2-CG2 4.01Å; T38-V65 HydrophobicContact CG2-CB 4.32Å; T38-V65 HydrophobicContact CG2-CG1 3.53Å; T38-A68 HydrophobicContact CG2-CB 3.55Å
39S97.8Very high95.7Very high0 Ų025.1 Ų25.10%015%0.152CC..EExtended strand (participates in β ladder)trans-148.2157.8-179.5173.30000114H19 K21 T22 T24 D41 G42 S43 V65H19-S39 WeakPolarHBondContact CB-OG 3.47Å; H19-S39 VanDerWaalsContact ND1-CB 3.32Å; H19-S39 WeakPolarHBondContact ND1-CB 3.4Å; K21-S39 PolarHBondContact O-OG 3.26Å; T22-S39 WeakPolarHBondContact O-CA 3.43Å; T22-S39 PolarHBondContact O-OG 3.09Å; T22-S39 VanDerWaalsContact O-OG 3.04Å; T24-S39 PolarHBondContact OG1-N 3.01Å; S39-D41 VanDerWaalsContact CB-OD1 3.29Å; S39-D41 WeakPolarHBondContact CB-OD1 3.36Å; S39-D41 PolarHBondContact O-N 3.21Å; S39-D41 VanDerWaalsContact O-N 3.15Å; S39-D41 PolarHBondContact OG-N 2.94Å; S39-D41 VanDerWaalsContact OG-N 3.07Å; S39-D41 PolarHBondContact OG-OD1 3.25Å; S39-G42 PolarHBondContact O-N 3.23Å; S39-S43 PolarHBondContact N-O 2.99Å; S39-V65 PolarHBondContact O-N 3.13Å
40T97.6Very high95.5Very high35 Ų3535.5 Ų35.522%0.21519%0.189CC..THydrogen-bonded Turntrans-62.2-8.616756.50000114.1K21 T22 T24 G42 A64K21-T40 WeakPolarHBondContact CB-OG1 3.44Å; T22-T40 PolarHBondContact N-OG1 3.44Å; T22-T40 PolarHBondContact O-N 3.25Å; T22-T40 PolarHBondContact O-OG1 3.3Å; T22-T40 VanDerWaalsContact O-OG1 3.05Å; T24-T40 HydrophobicContact CG2-CG2 3.57Å; T40-G42 PolarHBondContact O-N 2.83Å; T40-A64 HydrophobicContact CG2-CB 4.3Å
41D97Very high95.3Very high25 Ų2535 Ų3513%0.13419%0.187CC..THydrogen-bonded Turntrans-79.51.8169.374.25.2000114.1H19 Q20 K21 S39 S43H19-D41 WeakPolarHBondContact CB-OD2 3.4Å; H19-D41 IonicContact CG-OD2 2.9Å; H19-D41 IonicContact ND1-OD1 2.92Å; H19-D41 IonicContact ND1-OD2 3.42Å; Q20-D41 HydrophobicContact CB-CB 4.21Å; Q20-D41 PolarHBondContact N-OD2 3.27Å; K21-D41 HydrophobicContact CB-CB 3.88Å; K21-D41 HydrophobicContact CD-CB 4.2Å; K21-D41 HydrophobicContact CG-CB 3.87Å; S39-D41 VanDerWaalsContact CB-OD1 3.29Å; S39-D41 WeakPolarHBondContact CB-OD1 3.36Å; S39-D41 PolarHBondContact O-N 3.21Å; S39-D41 VanDerWaalsContact O-N 3.15Å; S39-D41 PolarHBondContact OG-N 2.94Å; S39-D41 VanDerWaalsContact OG-N 3.07Å; S39-D41 PolarHBondContact OG-OD1 3.25Å; D41-S43 VanDerWaalsContact C-N 3.32Å; D41-S43 VanDerWaalsContact CG-OG 3.27Å; D41-S43 VanDerWaalsContact OD1-CB 3.28Å; D41-S43 WeakPolarHBondContact OD1-CB 3.34Å; D41-S43 PolarHBondContact OD1-N 2.68Å; D41-S43 PolarHBondContact OD1-OG 3.5Å; D41-S43 PolarHBondContact OD2-OG 2.85Å
42G97.1Very high95.1Very high9 Ų932.9 Ų32.99%0.09318%0.176CC..SBendtrans81.68.6179.500000113.8S39 T40 N63S39-G42 PolarHBondContact O-N 3.23Å; T40-G42 PolarHBondContact O-N 2.83Å; G42-N63 WeakPolarHBondContact CA-O 3.29Å
43S97.1Very high94.9Very high0 Ų039.9 Ų39.90%019%0.19CC..  trans-108.5147.6-179.8710000114.2H19 T38 S39 D41 L58H19-S43 PolarHBondContact CE1-O 3.17Å; H19-S43 VanDerWaalsContact CE1-O 3.31Å; H19-S43 PolarHBondContact CE1-OG 2.93Å; H19-S43 PolarHBondContact ND1-OG 2.95Å; T38-S43 WeakPolarHBondContact CA-O 3.46Å; S39-S43 PolarHBondContact N-O 2.99Å; D41-S43 VanDerWaalsContact C-N 3.32Å; D41-S43 VanDerWaalsContact CG-OG 3.27Å; D41-S43 VanDerWaalsContact OD1-CB 3.28Å; D41-S43 WeakPolarHBondContact OD1-CB 3.34Å; D41-S43 PolarHBondContact OD1-N 2.68Å; D41-S43 PolarHBondContact OD1-OG 3.5Å; D41-S43 PolarHBondContact OD2-OG 2.85Å; S43-L58 WeakPolarHBondContact CA-O 3.49Å; S43-L58 WeakPolarHBondContact CB-O 3.38Å
44T97.5Very high94.8Very high2 Ų238.4 Ų38.41%0.01218%0.184CC..EExtended strand (participates in β ladder)trans-116.3133.6166.5-56.90000108.7I36 T37 T38 T57 L58 L77 T79I36-T44 HydrophobicContact CG2-CG2 3.66Å; T37-T44 CarbonylContact O-C 3.55Å; T37-T44 VanDerWaalsContact O-CA 3.24Å; T37-T44 WeakPolarHBondContact O-CA 3.38Å; T38-T44 HydrophobicContact CG2-CG2 4.01Å; T44-T57 CarbonylContact O-C 3.57Å; T44-T57 WeakPolarHBondContact O-CA 3.39Å; T44-L58 HydrophobicContact CG2-CD1 4.35Å; T44-L58 PolarHBondContact N-O 2.81Å; T44-L58 PolarHBondContact O-N 2.99Å; T44-L77 HydrophobicContact CG2-CD2 4.43Å; T44-T79 HydrophobicContact CG2-CG2 3.89Å; T44-T79 WeakPolarHBondContact OG1-CG2 3.27Å
45K95.7Very high94.7Very high33 Ų3342.6 Ų42.614%0.14321%0.205CC..EExtended strand (participates in β ladder)trans-129.8139.7-176.6-73.3-177.3169.2-159.40111.8I18 I36 T37 T54 L56 T57I18-K45 HydrophobicContact CG2-CB 3.83Å; I18-K45 HydrophobicContact CG2-CD 3.54Å; I18-K45 HydrophobicContact CG2-CG 4.3Å; I18-K45 WeakPolarHBondContact O-CD 3.46Å; I18-K45 WeakPolarHBondContact O-CE 3.2Å; I18-K45 PolarHBondContact O-NZ 3.32Å; I36-K45 CarbonylContact C-O 3.59Å; I36-K45 VanDerWaalsContact CA-O 3.25Å; I36-K45 WeakPolarHBondContact CA-O 3.42Å; T37-K45 PolarHBondContact N-O 2.79Å; T37-K45 PolarHBondContact O-N 2.93Å; K45-T54 HydrophobicContact CB-CG2 4.16Å; K45-T54 HydrophobicContact CD-CG2 4.17Å; K45-T54 HydrophobicContact CG-CG2 4.18Å; K45-L56 VanDerWaalsContact CA-O 3.29Å; K45-L56 WeakPolarHBondContact CA-O 3.34Å; K45-T57 WeakPolarHBondContact CE-OG1 3.46Å; K45-T57 HydrophobicContact CG-CG2 4.06Å
46C94.7Very high94.6Very high19 Ų1943.4 Ų43.413%0.12821%0.209CC..EExtended strand (participates in β ladder)trans-107.8123.5169.4-172.20000108.8C34 V35 I36 T54 L55 L56C34-C46 VanDerWaalsContact CB-SG 3.55Å; V35-C46 CarbonylContact O-C 3.47Å; V35-C46 WeakPolarHBondContact O-CA 3.47Å; I36-C46 HydrophobicContact CG1-CB 4.43Å; C46-T54 CarbonylContact O-C 3.57Å; C46-T54 WeakPolarHBondContact O-CA 3.33Å; C46-L55 PolarHBondContact O-N 2.7Å; C46-L56 HydrophobicContact CB-CB 3.83Å; C46-L56 PolarHBondContact N-O 3.23Å; C46-L56 PolarHBondContact O-N 2.94Å
47T94.5Very high94.5Very high1 Ų146.1 Ų46.11%0.00623%0.226CC..EExtended strand (participates in β ladder)trans-121.8125.7-177.4-59.90000110.1I15 C34 V35 L49 R53 T54I15-T47 HydrophobicContact CG2-CG2 4.14Å; C34-T47 CarbonylContact C-O 3.57Å; C34-T47 WeakPolarHBondContact CA-O 3.44Å; C34-T47 WeakPolarHBondContact CB-O 3.07Å; V35-T47 PolarHBondContact N-O 3.49Å; V35-T47 PolarHBondContact O-N 3.44Å; T47-L49 PolarHBondContact O-N 2.97Å; T47-R53 WeakPolarHBondContact CA-O 3.43Å; T47-T54 PolarHBondContact OG1-OG1 2.57Å
48D93.4Very high94.5Very high32 Ų3246.3 Ų46.317%0.17123%0.227CC..EExtended strand (participates in β ladder)trans-70.3125.8174.4176.6-104.7000110.1R50 S51 L52 R53 L55D48-R50 VanDerWaalsContact C-N 3.33Å; D48-R50 PolarHBondContact O-N 3.28Å; D48-R50 PolarHBondContact OD1-N 3.09Å; D48-S51 VanDerWaalsContact OD1-CB 3.25Å; D48-S51 WeakPolarHBondContact OD1-CB 3.47Å; D48-S51 PolarHBondContact OD1-N 2.98Å; D48-S51 PolarHBondContact OD1-OG 2.95Å; D48-L52 WeakPolarHBondContact O-CA 3.4Å; D48-L52 PolarHBondContact O-N 3.19Å; D48-R53 PolarHBondContact N-O 2.94Å; D48-L55 HydrophobicContact CB-CD1 3.89Å; D48-L55 HydrophobicContact CB-CD2 4.11Å; D48-L55 HydrophobicContact CB-CG 3.9Å
49L91.8Very high94.4Very high23 Ų2352.2 Ų52.212%0.1225%0.249CC..THydrogen-bonded Turntrans-77.4-20.9-174.2-69.2173.4000113.2F13 I15 F28 N33 V35 T47 L52F13-L49 HydrophobicContact CE2-CD2 3.98Å; F13-L49 HydrophobicContact CZ-CB 4.26Å; F13-L49 HydrophobicContact CZ-CD2 3.9Å; I15-L49 HydrophobicContact CD1-CD2 3.9Å; F28-L49 HydrophobicContact CD1-CD1 3.88Å; F28-L49 HydrophobicContact CE1-CD1 3.62Å; N33-L49 WeakPolarHBondContact O-CB 3.3Å; N33-L49 PolarHBondContact O-N 3.27Å; V35-L49 HydrophobicContact CB-CD2 4.46Å; V35-L49 HydrophobicContact CG1-CD1 4.06Å; V35-L49 HydrophobicContact CG1-CD2 3.78Å; V35-L49 HydrophobicContact CG1-CG 4.19Å; V35-L49 HydrophobicContact CG2-CD2 3.98Å; T47-L49 PolarHBondContact O-N 2.97Å; L49-L52 WeakPolarHBondContact O-CD2 3.13Å
50R91.5Very high94.4Very high235 Ų23555.6 Ų55.689%0.88727%0.267SS*.THydrogen-bonded Turntrans-78.2-44.5179.1177.3178.6143.2170.7-5.7111.6D48D48-R50 VanDerWaalsContact C-N 3.33Å; D48-R50 PolarHBondContact O-N 3.28Å; D48-R50 PolarHBondContact OD1-N 3.09Å
51S92.3Very high94.4Very high55 Ų5554.5 Ų54.539%0.38526%0.26SS..THydrogen-bonded Turntrans-96.9-13.5-177.7660000113.7D48 R53D48-S51 VanDerWaalsContact OD1-CB 3.25Å; D48-S51 WeakPolarHBondContact OD1-CB 3.47Å; D48-S51 PolarHBondContact OD1-N 2.98Å; D48-S51 PolarHBondContact OD1-OG 2.95Å; S51-R53 PolarHBondContact O-N 2.75Å; S51-R53 PolarHBondContact OG-N 2.88Å
52L90.1Very high94.4Very high65 Ų6564.6 Ų64.634%0.3430%0.296SS..  trans57.225.9-172.6-54-179.5000113.5F13 D48 L49F13-L52 HydrophobicContact CD1-CD2 4.42Å; F13-L52 HydrophobicContact CD2-CD1 4.4Å; F13-L52 HydrophobicContact CD2-CD2 3.64Å; F13-L52 HydrophobicContact CE1-CD2 4.14Å; F13-L52 HydrophobicContact CE2-CD2 3.31Å; F13-L52 HydrophobicContact CG-CD1 4.39Å; F13-L52 HydrophobicContact CG-CD2 4.2Å; F13-L52 HydrophobicContact CZ-CD2 3.58Å; D48-L52 WeakPolarHBondContact O-CA 3.4Å; D48-L52 PolarHBondContact O-N 3.19Å; L49-L52 WeakPolarHBondContact O-CD2 3.13Å
53R91.3Very high94.5Very high185 Ų18568 Ų6870%0.69831%0.312SS*.  trans-99.2135.8178-65.1-176.6179.7-171.9-0.5110.6T47 D48 S51 L55T47-R53 WeakPolarHBondContact CA-O 3.43Å; D48-R53 PolarHBondContact N-O 2.94Å; S51-R53 PolarHBondContact O-N 2.75Å; S51-R53 PolarHBondContact OG-N 2.88Å; R53-L55 PolarHBondContact O-N 3.1Å
54T92.5Very high94.5Very high61 Ų6168.1 Ų68.137%0.37431%0.313SS..EExtended strand (participates in β ladder)trans-68.6114.9168.8-58.20000109.3K45 C46 T47 L56 T57K45-T54 HydrophobicContact CB-CG2 4.16Å; K45-T54 HydrophobicContact CD-CG2 4.17Å; K45-T54 HydrophobicContact CG-CG2 4.18Å; C46-T54 CarbonylContact O-C 3.57Å; C46-T54 WeakPolarHBondContact O-CA 3.33Å; T47-T54 PolarHBondContact OG1-OG1 2.57Å; T54-L56 WeakPolarHBondContact CG2-O 3.49Å; T54-T57 WeakPolarHBondContact CG2-OG1 3.5Å
55L91.7Very high94.6Very high102 Ų10268 Ų6853%0.53431%0.313SS..EExtended strand (participates in β ladder)trans-84.7-27.8177.9-59.5-173.9000112.5C46 D48 R53C46-L55 PolarHBondContact O-N 2.7Å; D48-L55 HydrophobicContact CB-CD1 3.89Å; D48-L55 HydrophobicContact CB-CD2 4.11Å; D48-L55 HydrophobicContact CB-CG 3.9Å; R53-L55 PolarHBondContact O-N 3.1Å
56L92.2Very high94.7Very high23 Ų2367 Ų6712%0.1231%0.31CS..EExtended strand (participates in β ladder)trans-144.3140.5-176.3-177.264000110.6K45 C46 T54 L58 I91 Y96K45-L56 VanDerWaalsContact CA-O 3.29Å; K45-L56 WeakPolarHBondContact CA-O 3.34Å; C46-L56 HydrophobicContact CB-CB 3.83Å; C46-L56 PolarHBondContact N-O 3.23Å; C46-L56 PolarHBondContact O-N 2.94Å; T54-L56 WeakPolarHBondContact CG2-O 3.49Å; L56-L58 HydrophobicContact CD1-CD2 3.83Å; L56-L58 HydrophobicContact CD1-CG 4.45Å; L56-L58 HydrophobicContact CD2-CD1 4.08Å; L56-L58 HydrophobicContact CD2-CD2 3.95Å; L56-L58 HydrophobicContact CD2-CG 4.01Å; L56-L58 HydrophobicContact CG-CD2 3.92Å; L56-L58 HydrophobicContact CG-CG 4.01Å; L56-I91 HydrophobicContact CD2-CD1 4.29Å; L56-Y96 HydrophobicContact CD1-CE2 4.01Å; L56-Y96 VanDerWaalsContact CD1-OH 3.29Å; L56-Y96 WeakPolarHBondContact CD1-OH 3.46Å; L56-Y96 WeakPolarHBondContact CD2-OH 3.44Å
57T94.6Very high94.9Very high62 Ų6266.6 Ų66.638%0.3831%0.307SS..EExtended strand (participates in β ladder)trans-133.4122.1167.4-62.30000108.1T44 K45 T54 R59T44-T57 CarbonylContact O-C 3.57Å; T44-T57 WeakPolarHBondContact O-CA 3.39Å; K45-T57 WeakPolarHBondContact CE-OG1 3.46Å; K45-T57 HydrophobicContact CG-CG2 4.06Å; T54-T57 WeakPolarHBondContact CG2-OG1 3.5Å; T57-R59 HydrophobicContact CG2-CG 4.12Å
58L96.7Very high95.1Very high6 Ų666.9 Ų66.93%0.03131%0.309CS..EExtended strand (participates in β ladder)trans-107.7136.7177-53.5171.4000108.1S43 T44 L56 L77 Y89 Y96S43-L58 WeakPolarHBondContact CA-O 3.49Å; S43-L58 WeakPolarHBondContact CB-O 3.38Å; T44-L58 HydrophobicContact CG2-CD1 4.35Å; T44-L58 PolarHBondContact N-O 2.81Å; T44-L58 PolarHBondContact O-N 2.99Å; L56-L58 HydrophobicContact CD1-CD2 3.83Å; L56-L58 HydrophobicContact CD1-CG 4.45Å; L56-L58 HydrophobicContact CD2-CD1 4.08Å; L56-L58 HydrophobicContact CD2-CD2 3.95Å; L56-L58 HydrophobicContact CD2-CG 4.01Å; L56-L58 HydrophobicContact CG-CD2 3.92Å; L56-L58 HydrophobicContact CG-CG 4.01Å; L58-L77 HydrophobicContact CD1-CD2 3.88Å; L58-Y89 HydrophobicContact CB-CE1 4.24Å; L58-Y89 HydrophobicContact CD1-CD1 3.79Å; L58-Y89 HydrophobicContact CD1-CD2 3.97Å; L58-Y89 HydrophobicContact CD1-CE1 3.68Å; L58-Y89 HydrophobicContact CD1-CE2 3.88Å; L58-Y89 HydrophobicContact CD1-CG 3.94Å; L58-Y89 HydrophobicContact CD2-CD1 3.9Å; L58-Y89 HydrophobicContact CD2-CE1 3.75Å; L58-Y89 HydrophobicContact CG-CD1 4.41Å; L58-Y89 HydrophobicContact CG-CE1 4.08Å; L58-Y96 HydrophobicContact CD2-CD2 3.98Å; L58-Y96 HydrophobicContact CD2-CE2 3.55Å
59R96.1Very high95.3Very high123 Ų12365.6 Ų65.646%0.46430%0.304SS..  trans-142.431.2-175.5-72.7-172.4177.5-87.11.8112.1T57T57-R59 HydrophobicContact CG2-CG 4.12Å
60D97Very high95.6Very high71 Ų7165.6 Ų65.638%0.3830%0.304SS..  trans-82.7-25.2-171.6-55.1-81.2000112.2Y89 P101D60-Y89 PolarHBondContact OD2-OH 3.24Å; D60-P101 HydrophobicContact CB-CG 3.79Å
61H97.9Very high95.9Very high13 Ų1354.5 Ų54.56%0.0626%0.262CS..  trans-67.7142.5174.5-80.8-59.2000112.4N63 V65 T79 S81 D83 T85 H87H61-N63 VanDerWaalsContact C-N 3.33Å; H61-V65 HydrophobicContact CB-CG2 4.09Å; H61-T79 PolarHBondContact CD2-OG1 2.85Å; H61-T79 PolarHBondContact NE2-O 2.82Å; H61-T79 PolarHBondContact NE2-OG1 2.93Å; H61-S81 VanDerWaalsContact CE1-CB 3.42Å; H61-S81 WeakPolarHBondContact CE1-CB 3.4Å; H61-S81 VanDerWaalsContact CG-CB 3.46Å; H61-S81 WeakPolarHBondContact ND1-CB 3.22Å; H61-D83 WeakPolarHBondContact CA-OD2 3.32Å; H61-D83 WeakPolarHBondContact CB-OD2 3.05Å; H61-D83 IonicContact CE1-OD1 3.49Å; H61-D83 IonicContact CG-OD2 3.83Å; H61-D83 IonicContact ND1-OD1 2.76Å; H61-D83 PolarHBondContact ND1-OD1 2.9Å; H61-D83 IonicContact ND1-OD2 3.54Å; H61-D83 PolarHBondContact ND1-OD2 2.94Å; H61-T85 PolarHBondContact CE1-O 3.29Å; H61-T85 PolarHBondContact CE1-OG1 3.16Å; H61-T85 PolarHBondContact ND1-OG1 2.99Å; H61-H87 AromaticContact CE1-CD2 3.7Å; H61-H87 AromaticContact CE1-CE1 3.62Å; H61-H87 AromaticContact CE1-CG 3.48Å; H61-H87 VanDerWaalsContact CE1-CG 3.48Å; H61-H87 AromaticContact CE1-ND1 3.42Å; H61-H87 PolarHBondContact CE1-ND1 3.38Å; H61-H87 AromaticContact CE1-NE2 3.81Å; H61-H87 AromaticContact ND1-CD2 3.81Å; H61-H87 AromaticContact ND1-CE1 3.62Å; H61-H87 AromaticContact ND1-ND1 3.91Å; H61-H87 AromaticContact ND1-NE2 3.57Å; H61-H87 AromaticContact NE2-CD2 3.9Å; H61-H87 AromaticContact NE2-CG 3.71Å
62R97.6Very high96.2Very high237 Ų23759.9 Ų59.989%0.89427%0.274SS*.SBendtrans-86.9-7.4-179.9-61.2-178.7-175.6177.82.1113.3D83R62-D83 HydrophobicContact CB-CB 4.19Å; R62-D83 PolarHBondContact N-OD2 3.14Å
63N98Very high96.5Very high79 Ų7961.1 Ų61.142%0.42228%0.281SS..SBendtrans-146.9-178.3-179.9-151-20.2000110.2G42 H61 V65 S81 W82 D83G42-N63 WeakPolarHBondContact CA-O 3.29Å; H61-N63 VanDerWaalsContact C-N 3.33Å; N63-V65 PolarHBondContact O-N 3.03Å; N63-S81 PolarHBondContact O-OG 3.43Å; N63-W82 HydrophobicContact CB-CB 4.17Å; N63-D83 HydrophobicContact CB-CB 3.96Å
64A98.4Very high96.7Very high3 Ų353.3 Ų53.33%0.02526%0.257CS..  trans-46.7126.4177.900000112.6T40 S66 S81 W82T40-A64 HydrophobicContact CG2-CB 4.3Å; A64-S66 PolarHBondContact O-N 2.84Å; A64-S81 VanDerWaalsContact O-CA 3.29Å; A64-S81 WeakPolarHBondContact O-CA 3.37Å; A64-S81 WeakPolarHBondContact O-CB 3.28Å; A64-S81 PolarHBondContact O-OG 3.25Å; A64-W82 HydrophobicContact CB-CB 4.43Å; A64-W82 HydrophobicContact CB-CD2 3.67Å; A64-W82 HydrophobicContact CB-CE3 3.65Å; A64-W82 HydrophobicContact CB-CG 4.04Å; A64-W82 HydrophobicContact CB-CZ3 4.15Å; A64-W82 PolarHBondContact O-N 2.82Å
65V98.8Very high96.8Very high0 Ų053.9 Ų53.90%026%0.255CS..EExtended strand (participates in β ladder)trans-77.7120.2170.2-169.90000107.3T24 T38 S39 H61 N63 T80T24-V65 WeakPolarHBondContact CB-O 3.42Å; T24-V65 WeakPolarHBondContact CG2-O 3.49Å; T24-V65 PolarHBondContact OG1-O 2.86Å; T38-V65 HydrophobicContact CG2-CB 4.32Å; T38-V65 HydrophobicContact CG2-CG1 3.53Å; S39-V65 PolarHBondContact O-N 3.13Å; H61-V65 HydrophobicContact CB-CG2 4.09Å; N63-V65 PolarHBondContact O-N 3.03Å; V65-T80 CarbonylContact C-O 3.58Å; V65-T80 WeakPolarHBondContact CA-O 3.44Å; V65-T80 VanDerWaalsContact CG1-O 3.26Å; V65-T80 WeakPolarHBondContact CG1-O 3.48Å
66S98.6Very high97.1Very high12 Ų1250.6 Ų50.68%0.08424%0.237CC..EExtended strand (participates in β ladder)trans-89.6-40.2-17451.50000112.9T24 A64 T80 I112T24-S66 WeakPolarHBondContact CB-O 3.25Å; A64-S66 PolarHBondContact O-N 2.84Å; S66-T80 PolarHBondContact N-O 3Å; S66-T80 PolarHBondContact OG-O 3.1Å; S66-T80 VanDerWaalsContact OG-O 3.1Å; S66-T80 PolarHBondContact OG-OG1 3.4Å; S66-T80 VanDerWaalsContact OG-OG1 3.12Å; S66-I112 WeakPolarHBondContact CB-O 3.46Å; S66-I112 PolarHBondContact OG-O 3.01Å
67S98.6Very high97.4Very high11 Ų1149.6 Ų49.68%0.07723%0.232CC..EExtended strand (participates in β ladder)trans-150.9168.1-178.7-164.20000111.9T79 T80S67-T79 WeakPolarHBondContact O-CA 3.26Å; S67-T80 PolarHBondContact N-OG1 2.95Å; S67-T80 PolarHBondContact O-N 2.68Å
68A98.4Very high97.5Very high6 Ų646.7 Ų46.75%0.0521%0.214CC..EExtended strand (participates in β ladder)trans-146.9151.317200000110.9L27 I36 T38 L77 V78 T79L27-A68 HydrophobicContact CD2-CB 3.88Å; I36-A68 HydrophobicContact CG2-CB 4.48Å; T38-A68 HydrophobicContact CG2-CB 3.55Å; A68-L77 HydrophobicContact CB-CD1 4.3Å; A68-V78 CarbonylContact C-O 3.53Å; A68-V78 WeakPolarHBondContact CA-O 3.25Å; A68-V78 WeakPolarHBondContact CB-O 3.12Å; A68-T79 HydrophobicContact CB-CG2 4.12Å
69A98.3Very high97.6Very high6 Ų646.4 Ų46.45%0.0521%0.213CC..EExtended strand (participates in β ladder)trans-139.7157.5170.700000110.3L77 V78 I117A69-L77 WeakPolarHBondContact O-CD1 3.34Å; A69-V78 HydrophobicContact CB-CG2 3.68Å; A69-V78 PolarHBondContact N-O 2.86Å; A69-V78 WeakPolarHBondContact O-CG2 3.32Å; A69-V78 PolarHBondContact O-N 2.97Å; A69-I117 HydrophobicContact CB-CB 4.2Å; A69-I117 HydrophobicContact CB-CG2 3.85Å
70I97.8Very high97.8Very high23 Ų2340.5 Ų40.512%0.11819%0.191CC..EExtended strand (participates in β ladder)trans-133.5134.4178.7-165169.3000109.8L27 T29 P30 I36 L76L27-I70 HydrophobicContact CD1-CB 3.98Å; L27-I70 HydrophobicContact CD1-CG2 3.45Å; L27-I70 VanDerWaalsContact CD1-CG2 3.45Å; T29-I70 HydrophobicContact CG2-CD1 4.4Å; P30-I70 HydrophobicContact CG-CG2 4.14Å; I36-I70 HydrophobicContact CD1-CD1 3.86Å; I70-L76 CarbonylContact C-O 3.55Å; I70-L76 WeakPolarHBondContact CA-O 3.43Å; I70-L76 WeakPolarHBondContact CG1-O 3.43Å
71A97.6Very high97.9Very high1 Ų137.1 Ų37.11%0.00817%0.173CC..  trans-61.8157.3173.700000110.7P30 D73 G74 L76P30-A71 WeakPolarHBondContact CG-O 3.25Å; A71-D73 VanDerWaalsContact C-N 3.26Å; A71-D73 PolarHBondContact O-N 2.78Å; A71-G74 WeakPolarHBondContact O-CA 3.49Å; A71-G74 PolarHBondContact O-N 3.42Å; A71-L76 HydrophobicContact CB-CB 3.95Å; A71-L76 PolarHBondContact N-O 2.92Å
72R97.3Very high97.9Very high168 Ų16841.7 Ų41.763%0.63419%0.189SC*.THydrogen-bonded Turntrans-66.1-29.6-170.4-178.3168.3175.8-175.6-0.3113.4P30 G74 D119P30-R72 WeakPolarHBondContact CB-O 3.2Å; P30-R72 WeakPolarHBondContact CG-O 3.01Å; R72-G74 PolarHBondContact O-N 3.09Å; R72-D119 HydrophobicContact CB-CB 4.01Å; R72-D119 WeakPolarHBondContact CB-O 3.42Å; R72-D119 WeakPolarHBondContact CD-OD2 3.4Å; R72-D119 IonicContact CZ-OD2 3.71Å; R72-D119 PolarHBondContact N-O 2.79Å; R72-D119 VanDerWaalsContact N-O 3.13Å; R72-D119 IonicContact NE-OD2 4Å; R72-D119 IonicContact NH1-OD2 3.63Å; R72-D119 PolarHBondContact NH1-OD2 2.97Å
73D96.3Very high97.9Very high92 Ų9231.9 Ų31.949%0.49216%0.155SC..THydrogen-bonded Turntrans-72.5-10173.965.34.1000113.4A71 K75A71-D73 VanDerWaalsContact C-N 3.26Å; A71-D73 PolarHBondContact O-N 2.78Å; D73-K75 VanDerWaalsContact C-N 3.26Å; D73-K75 HydrophobicContact CB-CD 4.39Å; D73-K75 HydrophobicContact CB-CG 4.11Å; D73-K75 VanDerWaalsContact CG-CG 3.48Å; D73-K75 PolarHBondContact O-N 3Å; D73-K75 WeakPolarHBondContact OD1-CB 3.2Å; D73-K75 PolarHBondContact OD1-N 2.88Å; D73-K75 VanDerWaalsContact OD2-CD 3.29Å; D73-K75 WeakPolarHBondContact OD2-CD 3.36Å
74G95.9Very high98Very high20 Ų2032.6 Ų32.621%0.20615%0.154CC..SBendtrans76.58.1-178.900000114.3A71 R72A71-G74 WeakPolarHBondContact O-CA 3.49Å; A71-G74 PolarHBondContact O-N 3.42Å; R72-G74 PolarHBondContact O-N 3.09Å
75K95.5Very high98Very high74 Ų7433.7 Ų33.732%0.32216%0.16SC..  trans-90.5-36.7-173.1-58.9-174.7-178.4-166.40113D73 I91 E92D73-K75 VanDerWaalsContact C-N 3.26Å; D73-K75 HydrophobicContact CB-CD 4.39Å; D73-K75 HydrophobicContact CB-CG 4.11Å; D73-K75 VanDerWaalsContact CG-CG 3.48Å; D73-K75 PolarHBondContact O-N 3Å; D73-K75 WeakPolarHBondContact OD1-CB 3.2Å; D73-K75 PolarHBondContact OD1-N 2.88Å; D73-K75 VanDerWaalsContact OD2-CD 3.29Å; D73-K75 WeakPolarHBondContact OD2-CD 3.36Å; K75-I91 WeakPolarHBondContact O-CB 3.28Å; K75-I91 PolarHBondContact O-N 3.34Å; K75-E92 HydrophobicContact CB-CB 4.14Å; K75-E92 HydrophobicContact CD-CB 4.04Å; K75-E92 HydrophobicContact CD-CG 4.4Å; K75-E92 WeakPolarHBondContact CD-OE2 3.42Å; K75-E92 VanDerWaalsContact CE-CD 3.47Å; K75-E92 WeakPolarHBondContact CE-OE1 3.37Å; K75-E92 WeakPolarHBondContact CE-OE2 3.46Å; K75-E92 HydrophobicContact CG-CB 4.01Å; K75-E92 IonicContact NZ-OE1 2.73Å; K75-E92 PolarHBondContact NZ-OE1 2.86Å; K75-E92 IonicContact NZ-OE2 2.86Å; K75-E92 PolarHBondContact NZ-OE2 3.15Å
76L97.2Very high98Very high32 Ų3233.7 Ų33.717%0.16816%0.16CC..EExtended strand (participates in β ladder)trans-103.8111.1179.8-178.861000110.5I70 A71 V78 L88 I117 G121 T138I70-L76 CarbonylContact C-O 3.55Å; I70-L76 WeakPolarHBondContact CA-O 3.43Å; I70-L76 WeakPolarHBondContact CG1-O 3.43Å; A71-L76 HydrophobicContact CB-CB 3.95Å; A71-L76 PolarHBondContact N-O 2.92Å; L76-V78 HydrophobicContact CD1-CG1 4.4Å; L76-V78 HydrophobicContact CD2-CG1 4.42Å; L76-V78 HydrophobicContact CG-CG1 4.07Å; L76-L88 HydrophobicContact CD1-CB 4.04Å; L76-I117 HydrophobicContact CD2-CD1 3.66Å; L76-I117 HydrophobicContact CG-CD1 4.2Å; L76-G121 VanDerWaalsContact CD2-O 3.25Å; L76-G121 WeakPolarHBondContact CD2-O 3.5Å; L76-T138 HydrophobicContact CD2-CG2 4.43Å
77L98.1Very high98Very high3 Ų333.4 Ų33.42%0.01616%0.158CC..EExtended strand (participates in β ladder)trans-97.6133.6167.3170.462000108.9I36 T44 L58 A68 A69 T79 Y89 I91I36-L77 HydrophobicContact CD1-CD1 3.73Å; I36-L77 HydrophobicContact CD1-CD2 4.18Å; I36-L77 HydrophobicContact CD1-CG 4.49Å; I36-L77 HydrophobicContact CG2-CD1 4.19Å; T44-L77 HydrophobicContact CG2-CD2 4.43Å; L58-L77 HydrophobicContact CD1-CD2 3.88Å; A68-L77 HydrophobicContact CB-CD1 4.3Å; A69-L77 WeakPolarHBondContact O-CD1 3.34Å; L77-T79 HydrophobicContact CG-CG2 4.42Å; L77-Y89 HydrophobicContact CD2-CD2 4.49Å; L77-Y89 HydrophobicContact CG-CD2 4.3Å; L77-Y89 PolarHBondContact N-O 3.42Å; L77-Y89 PolarHBondContact O-N 2.82Å; L77-I91 HydrophobicContact CB-CD1 4.01Å; L77-I91 HydrophobicContact CB-CG1 3.89Å; L77-I91 HydrophobicContact CD2-CD1 4.27Å
78V98.5Very high97.9Very high0 Ų033.2 Ų33.20%016%0.156CC..EExtended strand (participates in β ladder)trans-118.9143.1173.3-520000110.3A68 A69 L76 H87 L88 I117 L124A68-V78 CarbonylContact C-O 3.53Å; A68-V78 WeakPolarHBondContact CA-O 3.25Å; A68-V78 WeakPolarHBondContact CB-O 3.12Å; A69-V78 HydrophobicContact CB-CG2 3.68Å; A69-V78 PolarHBondContact N-O 2.86Å; A69-V78 WeakPolarHBondContact O-CG2 3.32Å; A69-V78 PolarHBondContact O-N 2.97Å; L76-V78 HydrophobicContact CD1-CG1 4.4Å; L76-V78 HydrophobicContact CD2-CG1 4.42Å; L76-V78 HydrophobicContact CG-CG1 4.07Å; V78-H87 CarbonylContact C-O 3.54Å; V78-H87 VanDerWaalsContact CA-O 3.3Å; V78-H87 WeakPolarHBondContact CA-O 3.19Å; V78-L88 HydrophobicContact CB-CD2 4.02Å; V78-L88 HydrophobicContact CG1-CD2 3.35Å; V78-I117 HydrophobicContact CG1-CD1 3.81Å; V78-L124 HydrophobicContact CB-CD2 4.46Å; V78-L124 HydrophobicContact CG2-CD1 3.82Å
79T98.7Very high97.9Very high0 Ų033 Ų330%015%0.153CC..EExtended strand (participates in β ladder)trans-133144.2174.565.60000110.2T44 H61 S67 A68 L77 V86 H87 Y89T44-T79 HydrophobicContact CG2-CG2 3.89Å; T44-T79 WeakPolarHBondContact OG1-CG2 3.27Å; H61-T79 PolarHBondContact CD2-OG1 2.85Å; H61-T79 PolarHBondContact NE2-O 2.82Å; H61-T79 PolarHBondContact NE2-OG1 2.93Å; S67-T79 WeakPolarHBondContact O-CA 3.26Å; A68-T79 HydrophobicContact CB-CG2 4.12Å; L77-T79 HydrophobicContact CG-CG2 4.42Å; T79-V86 CarbonylContact O-C 3.49Å; T79-V86 WeakPolarHBondContact O-CA 3.31Å; T79-H87 PolarHBondContact N-O 3.11Å; T79-H87 PolarHBondContact O-N 3.01Å; T79-Y89 HydrophobicContact CG2-CE2 3.97Å; T79-Y89 WeakPolarHBondContact OG1-CE2 3.23Å
80T98.8Very high97.7Very high0 Ų035.4 Ų35.40%017%0.166CC..EExtended strand (participates in β ladder)trans-120.8154.2177.158.90000111.4V65 S66 S67 V86 I112 C115 T126V65-T80 CarbonylContact C-O 3.58Å; V65-T80 WeakPolarHBondContact CA-O 3.44Å; V65-T80 VanDerWaalsContact CG1-O 3.26Å; V65-T80 WeakPolarHBondContact CG1-O 3.48Å; S66-T80 PolarHBondContact N-O 3Å; S66-T80 PolarHBondContact OG-O 3.1Å; S66-T80 VanDerWaalsContact OG-O 3.1Å; S66-T80 PolarHBondContact OG-OG1 3.4Å; S66-T80 VanDerWaalsContact OG-OG1 3.12Å; S67-T80 PolarHBondContact N-OG1 2.95Å; S67-T80 PolarHBondContact O-N 2.68Å; T80-V86 HydrophobicContact CG2-CB 4.48Å; T80-V86 HydrophobicContact CG2-CG1 4.21Å; T80-V86 HydrophobicContact CG2-CG2 4.04Å; T80-I112 HydrophobicContact CG2-CD1 4.34Å; T80-I112 HydrophobicContact CG2-CG2 3.87Å; T80-C115 HydrophobicContact CG2-CB 3.5Å; T80-C115 VanDerWaalsContact CG2-CB 3.5Å; T80-T126 HydrophobicContact CG2-CG2 3.99Å
81S98.8Very high97.6Very high0 Ų037.2 Ų37.20%018%0.175CC..EExtended strand (participates in β ladder)trans-143.5161.7-172.31730000114.1H61 N63 A64 D83 K84 T85 I112H61-S81 VanDerWaalsContact CE1-CB 3.42Å; H61-S81 WeakPolarHBondContact CE1-CB 3.4Å; H61-S81 VanDerWaalsContact CG-CB 3.46Å; H61-S81 WeakPolarHBondContact ND1-CB 3.22Å; N63-S81 PolarHBondContact O-OG 3.43Å; A64-S81 VanDerWaalsContact O-CA 3.29Å; A64-S81 WeakPolarHBondContact O-CA 3.37Å; A64-S81 WeakPolarHBondContact O-CB 3.28Å; A64-S81 PolarHBondContact O-OG 3.25Å; S81-D83 VanDerWaalsContact CB-OD1 3.26Å; S81-D83 WeakPolarHBondContact CB-OD1 3.38Å; S81-D83 PolarHBondContact O-N 3.04Å; S81-D83 PolarHBondContact OG-N 3.42Å; S81-D83 PolarHBondContact OG-OD1 2.79Å; S81-D83 PolarHBondContact OG-OD2 2.94Å; S81-K84 PolarHBondContact O-N 2.79Å; S81-K84 VanDerWaalsContact O-N 3.1Å; S81-T85 PolarHBondContact N-O 2.7Å; S81-I112 PolarHBondContact O-N 2.94Å
82W98.6Very high97.3Very high108 Ų10843.1 Ų43.141%0.40920%0.203SC..THydrogen-bonded Turntrans-67.3-8.6167.9-652.2000113.3N63 A64 K84 S111N63-W82 HydrophobicContact CB-CB 4.17Å; A64-W82 HydrophobicContact CB-CB 4.43Å; A64-W82 HydrophobicContact CB-CD2 3.67Å; A64-W82 HydrophobicContact CB-CE3 3.65Å; A64-W82 HydrophobicContact CB-CG 4.04Å; A64-W82 HydrophobicContact CB-CZ3 4.15Å; A64-W82 PolarHBondContact O-N 2.82Å; W82-K84 PolarHBondContact O-N 2.83Å; W82-S111 PolarHBondContact O-OG 3.04Å
83D98.5Very high97.1Very high31 Ų3138.4 Ų38.417%0.16619%0.193CC..THydrogen-bonded Turntrans-76.93.1167.569.321000113.8H61 R62 N63 S81 T85H61-D83 WeakPolarHBondContact CA-OD2 3.32Å; H61-D83 WeakPolarHBondContact CB-OD2 3.05Å; H61-D83 IonicContact CE1-OD1 3.49Å; H61-D83 IonicContact CG-OD2 3.83Å; H61-D83 IonicContact ND1-OD1 2.76Å; H61-D83 PolarHBondContact ND1-OD1 2.9Å; H61-D83 IonicContact ND1-OD2 3.54Å; H61-D83 PolarHBondContact ND1-OD2 2.94Å; R62-D83 HydrophobicContact CB-CB 4.19Å; R62-D83 PolarHBondContact N-OD2 3.14Å; N63-D83 HydrophobicContact CB-CB 3.96Å; S81-D83 VanDerWaalsContact CB-OD1 3.26Å; S81-D83 WeakPolarHBondContact CB-OD1 3.38Å; S81-D83 PolarHBondContact O-N 3.04Å; S81-D83 PolarHBondContact OG-N 3.42Å; S81-D83 PolarHBondContact OG-OD1 2.79Å; S81-D83 PolarHBondContact OG-OD2 2.94Å; D83-T85 VanDerWaalsContact C-N 3.26Å; D83-T85 PolarHBondContact O-N 3.22Å; D83-T85 WeakPolarHBondContact OD1-CB 3.46Å; D83-T85 PolarHBondContact OD1-N 2.81Å; D83-T85 PolarHBondContact OD1-OG1 2.71Å
84K98.5Very high96.9Very high95 Ų9534.9 Ų34.941%0.41318%0.178SC..SBendtrans73.510.9176.2-39.1178-174.6-176.80114.6S81 W82 T109 G110S81-K84 PolarHBondContact O-N 2.79Å; S81-K84 VanDerWaalsContact O-N 3.1Å; W82-K84 PolarHBondContact O-N 2.83Å; K84-T109 WeakPolarHBondContact CD-O 3.18Å; K84-T109 VanDerWaalsContact CE-O 3.31Å; K84-T109 WeakPolarHBondContact CE-O 3.25Å; K84-T109 PolarHBondContact NZ-O 2.76Å; K84-G110 WeakPolarHBondContact CG-O 3.37Å
85T98.5Very high96.6Very high25 Ų2538.1 Ų38.115%0.15319%0.191CC..  trans-110.5155.4-179.970.20000112H61 S81 D83 H87 I103 A105H61-T85 PolarHBondContact CE1-O 3.29Å; H61-T85 PolarHBondContact CE1-OG1 3.16Å; H61-T85 PolarHBondContact ND1-OG1 2.99Å; S81-T85 PolarHBondContact N-O 2.7Å; D83-T85 VanDerWaalsContact C-N 3.26Å; D83-T85 PolarHBondContact O-N 3.22Å; D83-T85 WeakPolarHBondContact OD1-CB 3.46Å; D83-T85 PolarHBondContact OD1-N 2.81Å; D83-T85 PolarHBondContact OD1-OG1 2.71Å; T85-H87 PolarHBondContact OG1-CE1 2.91Å; T85-H87 PolarHBondContact OG1-ND1 2.76Å; T85-I103 HydrophobicContact CG2-CG2 4.21Å; T85-A105 HydrophobicContact CG2-CB 4.27Å
86V98.8Very high96.6Very high0 Ų035.7 Ų35.70%018%0.179CC..EExtended strand (participates in β ladder)trans-105.3139.1164.9-172.60000107.7T79 T80 L88 I103 L104 I112 L124 T126 W136T79-V86 CarbonylContact O-C 3.49Å; T79-V86 WeakPolarHBondContact O-CA 3.31Å; T80-V86 HydrophobicContact CG2-CB 4.48Å; T80-V86 HydrophobicContact CG2-CG1 4.21Å; T80-V86 HydrophobicContact CG2-CG2 4.04Å; V86-L88 HydrophobicContact CG1-CD2 3.95Å; V86-I103 WeakPolarHBondContact O-CA 3.11Å; V86-L104 HydrophobicContact CB-CB 4.04Å; V86-L104 HydrophobicContact CB-CD1 4.38Å; V86-L104 HydrophobicContact CB-CG 4.39Å; V86-L104 HydrophobicContact CG1-CD1 4.44Å; V86-L104 HydrophobicContact CG2-CB 4.45Å; V86-L104 PolarHBondContact N-O 2.88Å; V86-L104 PolarHBondContact O-N 3Å; V86-I112 HydrophobicContact CG2-CD1 3.88Å; V86-L124 HydrophobicContact CB-CD2 4.46Å; V86-L124 HydrophobicContact CG1-CD2 3.45Å; V86-L124 VanDerWaalsContact CG1-CD2 3.45Å; V86-L124 HydrophobicContact CG2-CD2 4.38Å; V86-T126 HydrophobicContact CG2-CG2 3.95Å; V86-W136 HydrophobicContact CG2-CZ2 4.38Å
87H98.5Very high96.4Very high6 Ų642.5 Ų42.53%0.02820%0.203CC..EExtended strand (participates in β ladder)trans-116.4131.8171.8-70.212.8000109.7H61 V78 T79 T85 Y89 P101 Q102H61-H87 AromaticContact CE1-CD2 3.7Å; H61-H87 AromaticContact CE1-CE1 3.62Å; H61-H87 AromaticContact CE1-CG 3.48Å; H61-H87 VanDerWaalsContact CE1-CG 3.48Å; H61-H87 AromaticContact CE1-ND1 3.42Å; H61-H87 PolarHBondContact CE1-ND1 3.38Å; H61-H87 AromaticContact CE1-NE2 3.81Å; H61-H87 AromaticContact ND1-CD2 3.81Å; H61-H87 AromaticContact ND1-CE1 3.62Å; H61-H87 AromaticContact ND1-ND1 3.91Å; H61-H87 AromaticContact ND1-NE2 3.57Å; H61-H87 AromaticContact NE2-CD2 3.9Å; H61-H87 AromaticContact NE2-CG 3.71Å; V78-H87 CarbonylContact C-O 3.54Å; V78-H87 VanDerWaalsContact CA-O 3.3Å; V78-H87 WeakPolarHBondContact CA-O 3.19Å; T79-H87 PolarHBondContact N-O 3.11Å; T79-H87 PolarHBondContact O-N 3.01Å; T85-H87 PolarHBondContact OG1-CE1 2.91Å; T85-H87 PolarHBondContact OG1-ND1 2.76Å; H87-Y89 HydrophobicContact CB-CD2 4.5Å; H87-Y89 HydrophobicContact CB-CE2 3.57Å; H87-P101 HydrophobicContact CB-CB 3.83Å; H87-P101 HydrophobicContact CB-CG 3.98Å; H87-P101 VanDerWaalsContact CD2-CG 3.42Å; H87-P101 WeakPolarHBondContact CD2-CG 3.29Å; H87-Q102 WeakPolarHBondContact CA-O 3.01Å
88L98.2Very high96.1Very high7 Ų752 Ų524%0.03724%0.239CC..EExtended strand (participates in β ladder)trans-107.9128.1177.1-47.4-177.8000108.9L76 V78 V86 P101 Q102 L104 L124 T138L76-L88 HydrophobicContact CD1-CB 4.04Å; V78-L88 HydrophobicContact CB-CD2 4.02Å; V78-L88 HydrophobicContact CG1-CD2 3.35Å; V86-L88 HydrophobicContact CG1-CD2 3.95Å; L88-P101 WeakPolarHBondContact O-CA 3.14Å; L88-P101 WeakPolarHBondContact O-CB 3.24Å; L88-Q102 HydrophobicContact CB-CB 4.21Å; L88-Q102 PolarHBondContact N-O 3.5Å; L88-Q102 PolarHBondContact O-N 3.46Å; L88-L104 HydrophobicContact CD1-CD1 4.16Å; L88-L104 HydrophobicContact CD1-CD2 4.18Å; L88-L104 HydrophobicContact CD1-CG 4.16Å; L88-L104 HydrophobicContact CD2-CD1 4.24Å; L88-L104 HydrophobicContact CG-CD1 4.41Å; L88-L104 HydrophobicContact CG-CG 4.31Å; L88-L124 HydrophobicContact CD2-CD2 4.38Å; L88-T138 HydrophobicContact CD1-CG2 4.49Å
89Y97.7Very high95.9Very high1 Ų158.3 Ų58.30%0.00427%0.268CS..EExtended strand (participates in β ladder)trans-120.1114.1178.3-53-96.1000109L58 D60 L77 T79 H87 I91 Y96 P101L58-Y89 HydrophobicContact CB-CE1 4.24Å; L58-Y89 HydrophobicContact CD1-CD1 3.79Å; L58-Y89 HydrophobicContact CD1-CD2 3.97Å; L58-Y89 HydrophobicContact CD1-CE1 3.68Å; L58-Y89 HydrophobicContact CD1-CE2 3.88Å; L58-Y89 HydrophobicContact CD1-CG 3.94Å; L58-Y89 HydrophobicContact CD2-CD1 3.9Å; L58-Y89 HydrophobicContact CD2-CE1 3.75Å; L58-Y89 HydrophobicContact CG-CD1 4.41Å; L58-Y89 HydrophobicContact CG-CE1 4.08Å; D60-Y89 PolarHBondContact OD2-OH 3.24Å; L77-Y89 HydrophobicContact CD2-CD2 4.49Å; L77-Y89 HydrophobicContact CG-CD2 4.3Å; L77-Y89 PolarHBondContact N-O 3.42Å; L77-Y89 PolarHBondContact O-N 2.82Å; T79-Y89 HydrophobicContact CG2-CE2 3.97Å; T79-Y89 WeakPolarHBondContact OG1-CE2 3.23Å; H87-Y89 HydrophobicContact CB-CD2 4.5Å; H87-Y89 HydrophobicContact CB-CE2 3.57Å; Y89-I91 PolarHBondContact O-N 2.91Å; Y89-Y96 HydrophobicContact CD1-CD1 4.45Å; Y89-Y96 AromaticContact CD1-CD2 3.72Å; Y89-Y96 HydrophobicContact CD1-CD2 3.72Å; Y89-Y96 HydrophobicContact CD1-CE2 4.34Å; Y89-Y96 AromaticContact CD1-CG 3.8Å; Y89-Y96 HydrophobicContact CD1-CG 3.8Å; Y89-Y96 HydrophobicContact CE1-CD2 4.43Å; Y89-P101 HydrophobicContact CD1-CB 3.86Å; Y89-P101 HydrophobicContact CE1-CB 3.53Å; Y89-P101 HydrophobicContact CE1-CG 3.81Å; Y89-P101 HydrophobicContact CE2-CB 4.33Å; Y89-P101 HydrophobicContact CG-CB 4.4Å
90D94.9Very high95.7Very high58 Ų5859.5 Ų59.531%0.3128%0.281SS..EExtended strand (participates in β ladder)trans-76.798.5165.8179.7-10.4000109E92 T93 G94 Y96D90-E92 VanDerWaalsContact C-N 3.3Å; D90-E92 WeakPolarHBondContact OD1-CA 3.41Å; D90-E92 WeakPolarHBondContact OD1-CB 3.49Å; D90-E92 PolarHBondContact OD1-N 3.49Å; D90-T93 PolarHBondContact OD1-N 3.44Å; D90-T93 PolarHBondContact OD1-OG1 2.76Å; D90-T93 WeakPolarHBondContact OD2-CB 3.3Å; D90-T93 WeakPolarHBondContact OD2-CG2 3.45Å; D90-T93 PolarHBondContact OD2-OG1 2.67Å; D90-G94 WeakPolarHBondContact O-CA 3.45Å; D90-G94 PolarHBondContact O-N 2.85Å; D90-Y96 VanDerWaalsContact O-CD1 3.22Å; D90-Y96 WeakPolarHBondContact O-CD1 3.26Å; D90-Y96 WeakPolarHBondContact O-CE1 3.36Å
91I94.1Very high95.6Very high60 Ų6060.4 Ų60.431%0.30829%0.286SS..THydrogen-bonded Turntrans-70.8-28.3179.2-54.9-56.2000111.4L56 K75 L77 Y89 Y96L56-I91 HydrophobicContact CD2-CD1 4.29Å; K75-I91 WeakPolarHBondContact O-CB 3.28Å; K75-I91 PolarHBondContact O-N 3.34Å; L77-I91 HydrophobicContact CB-CD1 4.01Å; L77-I91 HydrophobicContact CB-CG1 3.89Å; L77-I91 HydrophobicContact CD2-CD1 4.27Å; Y89-I91 PolarHBondContact O-N 2.91Å; I91-Y96 HydrophobicContact CD1-CE1 3.95Å
92E92.7Very high95.6Very high126 Ų12665.1 Ų65.159%0.58931%0.308SS*.THydrogen-bonded Turntrans-67.5-52.7178.9174.1168.8-114.200110.9K75 D90K75-E92 HydrophobicContact CB-CB 4.14Å; K75-E92 HydrophobicContact CD-CB 4.04Å; K75-E92 HydrophobicContact CD-CG 4.4Å; K75-E92 WeakPolarHBondContact CD-OE2 3.42Å; K75-E92 VanDerWaalsContact CE-CD 3.47Å; K75-E92 WeakPolarHBondContact CE-OE1 3.37Å; K75-E92 WeakPolarHBondContact CE-OE2 3.46Å; K75-E92 HydrophobicContact CG-CB 4.01Å; K75-E92 IonicContact NZ-OE1 2.73Å; K75-E92 PolarHBondContact NZ-OE1 2.86Å; K75-E92 IonicContact NZ-OE2 2.86Å; K75-E92 PolarHBondContact NZ-OE2 3.15Å; D90-E92 VanDerWaalsContact C-N 3.3Å; D90-E92 WeakPolarHBondContact OD1-CA 3.41Å; D90-E92 WeakPolarHBondContact OD1-CB 3.49Å; D90-E92 PolarHBondContact OD1-N 3.49Å
93T92.8Very high95.5Very high69 Ų6963.6 Ų63.642%0.42331%0.308SS..THydrogen-bonded Turntrans-80.9-28.3-178.665.10000112.4D90 N95D90-T93 PolarHBondContact OD1-N 3.44Å; D90-T93 PolarHBondContact OD1-OG1 2.76Å; D90-T93 WeakPolarHBondContact OD2-CB 3.3Å; D90-T93 WeakPolarHBondContact OD2-CG2 3.45Å; D90-T93 PolarHBondContact OD2-OG1 2.67Å; T93-N95 PolarHBondContact O-N 3.44Å; T93-N95 PolarHBondContact OG1-N 3.21Å; T93-N95 PolarHBondContact OG1-ND2 2.94Å
94G91.5Very high95.5Very high18 Ų1862.3 Ų62.319%0.18630%0.3CS..  trans67.89.9-17700000114D90 Y96 R97D90-G94 WeakPolarHBondContact O-CA 3.45Å; D90-G94 PolarHBondContact O-N 2.85Å; G94-Y96 PolarHBondContact O-N 2.91Å; G94-Y96 VanDerWaalsContact O-N 3.09Å; G94-R97 WeakPolarHBondContact O-CB 3.48Å; G94-R97 WeakPolarHBondContact O-CG 3.4Å; G94-R97 PolarHBondContact O-N 2.82Å
95N90.5Very high95.4Very high88 Ų8859.8 Ų59.847%0.47130%0.298SS..THydrogen-bonded Turntrans-57.1-29.3-175.9-76.7-25.8000112.7T93 R97 R98 E99T93-N95 PolarHBondContact O-N 3.44Å; T93-N95 PolarHBondContact OG1-N 3.21Å; T93-N95 PolarHBondContact OG1-ND2 2.94Å; N95-R97 PolarHBondContact O-N 3.05Å; N95-R98 PolarHBondContact O-N 3.42Å; N95-E99 PolarHBondContact O-N 3.45Å; N95-E99 VanDerWaalsContact O-N 3.1Å
96Y94.1Very high95.2Very high22 Ų2266.4 Ų66.49%0.08633%0.332CS..Hα-helixtrans-56.1-23.7175.670.5-93.1000113.6L56 L58 Y89 D90 I91 G94 R98 G100L56-Y96 HydrophobicContact CD1-CE2 4.01Å; L56-Y96 VanDerWaalsContact CD1-OH 3.29Å; L56-Y96 WeakPolarHBondContact CD1-OH 3.46Å; L56-Y96 WeakPolarHBondContact CD2-OH 3.44Å; L58-Y96 HydrophobicContact CD2-CD2 3.98Å; L58-Y96 HydrophobicContact CD2-CE2 3.55Å; Y89-Y96 HydrophobicContact CD1-CD1 4.45Å; Y89-Y96 AromaticContact CD1-CD2 3.72Å; Y89-Y96 HydrophobicContact CD1-CD2 3.72Å; Y89-Y96 HydrophobicContact CD1-CE2 4.34Å; Y89-Y96 AromaticContact CD1-CG 3.8Å; Y89-Y96 HydrophobicContact CD1-CG 3.8Å; Y89-Y96 HydrophobicContact CE1-CD2 4.43Å; D90-Y96 VanDerWaalsContact O-CD1 3.22Å; D90-Y96 WeakPolarHBondContact O-CD1 3.26Å; D90-Y96 WeakPolarHBondContact O-CE1 3.36Å; I91-Y96 HydrophobicContact CD1-CE1 3.95Å; G94-Y96 PolarHBondContact O-N 2.91Å; G94-Y96 VanDerWaalsContact O-N 3.09Å; Y96-R98 VanDerWaalsContact C-N 3.26Å; Y96-R98 PolarHBondContact O-N 3.42Å; Y96-G100 VanDerWaalsContact CA-O 3.31Å; Y96-G100 WeakPolarHBondContact CA-O 3.39Å; Y96-G100 CarbonylContact O-C 3.56Å; Y96-G100 WeakPolarHBondContact O-CA 3.39Å; Y96-G100 PolarHBondContact O-N 2.87Å
97R92.8Very high95.1Very high175 Ų17567.4 Ų67.466%0.6634%0.342SS*.Hα-helixtrans-67.9-26.3176.5-65178176.7-116.53112.9G94 N95G94-R97 WeakPolarHBondContact O-CB 3.48Å; G94-R97 WeakPolarHBondContact O-CG 3.4Å; G94-R97 PolarHBondContact O-N 2.82Å; N95-R97 PolarHBondContact O-N 3.05Å
98R93.3Very high95.1Very high204 Ų20467.5 Ų67.577%0.7734%0.343SS*.Hα-helixtrans-97.7-42.4179-173179.582.3177.45.4111.8N95 Y96N95-R98 PolarHBondContact O-N 3.42Å; Y96-R98 VanDerWaalsContact C-N 3.26Å; Y96-R98 PolarHBondContact O-N 3.42Å
99E94Very high95.1Very high131 Ų13172.1 Ų72.161%0.61237%0.371SS*.Hα-helixtrans-108-7.3-166.7-65.3175.3-173.200113.5N95N95-E99 PolarHBondContact O-N 3.45Å; N95-E99 VanDerWaalsContact O-N 3.1Å
100G94.8Very high95.1Very high26 Ų2672.6 Ų72.627%0.26838%0.377SS..  trans80.2171.1-167.700000112.3Y96Y96-G100 VanDerWaalsContact CA-O 3.31Å; Y96-G100 WeakPolarHBondContact CA-O 3.39Å; Y96-G100 CarbonylContact O-C 3.56Å; Y96-G100 WeakPolarHBondContact O-CA 3.39Å; Y96-G100 PolarHBondContact O-N 2.87Å
101P97.1Very high95.2Very high18 Ų1871.1 Ų71.112%0.11737%0.371CS..PPolyproline II helixtrans-66.4158.7176.825.5-31.1000112D60 H87 L88 Y89D60-P101 HydrophobicContact CB-CG 3.79Å; H87-P101 HydrophobicContact CB-CB 3.83Å; H87-P101 HydrophobicContact CB-CG 3.98Å; H87-P101 VanDerWaalsContact CD2-CG 3.42Å; H87-P101 WeakPolarHBondContact CD2-CG 3.29Å; L88-P101 WeakPolarHBondContact O-CA 3.14Å; L88-P101 WeakPolarHBondContact O-CB 3.24Å; Y89-P101 HydrophobicContact CD1-CB 3.86Å; Y89-P101 HydrophobicContact CE1-CB 3.53Å; Y89-P101 HydrophobicContact CE1-CG 3.81Å; Y89-P101 HydrophobicContact CE2-CB 4.33Å; Y89-P101 HydrophobicContact CG-CB 4.4Å
102Q96.7Very high95.5Very high99 Ų9968.3 Ų68.346%0.46336%0.357SS..EExtended strand (participates in β ladder)trans-74.4129.6161.7-58.6-178.813.900108.8H87 L88H87-Q102 WeakPolarHBondContact CA-O 3.01Å; L88-Q102 HydrophobicContact CB-CB 4.21Å; L88-Q102 PolarHBondContact N-O 3.5Å; L88-Q102 PolarHBondContact O-N 3.46Å
103I97.4Very high95.7Very high77 Ų7763.3 Ų63.340%0.39534%0.335SS..EExtended strand (participates in β ladder)trans-103131.8-176.1-55.6179.3000109.3T85 V86 A105 R141T85-I103 HydrophobicContact CG2-CG2 4.21Å; V86-I103 WeakPolarHBondContact O-CA 3.11Å; I103-A105 HydrophobicContact CG2-CB 4.25Å; I103-R141 PolarHBondContact O-NH2 2.85Å
104L98.2Very high96Very high3 Ų360.3 Ų60.32%0.01632%0.317CS..EExtended strand (participates in β ladder)trans-103.9124161.8-44.2177.7000107.8V86 L88 L124 W136 R141V86-L104 HydrophobicContact CB-CB 4.04Å; V86-L104 HydrophobicContact CB-CD1 4.38Å; V86-L104 HydrophobicContact CB-CG 4.39Å; V86-L104 HydrophobicContact CG1-CD1 4.44Å; V86-L104 HydrophobicContact CG2-CB 4.45Å; V86-L104 PolarHBondContact N-O 2.88Å; V86-L104 PolarHBondContact O-N 3Å; L88-L104 HydrophobicContact CD1-CD1 4.16Å; L88-L104 HydrophobicContact CD1-CD2 4.18Å; L88-L104 HydrophobicContact CD1-CG 4.16Å; L88-L104 HydrophobicContact CD2-CD1 4.24Å; L88-L104 HydrophobicContact CG-CD1 4.41Å; L88-L104 HydrophobicContact CG-CG 4.31Å; L104-L124 HydrophobicContact CD1-CD2 4.47Å; L104-W136 HydrophobicContact CB-CD2 4.36Å; L104-W136 HydrophobicContact CB-CE3 3.86Å; L104-W136 HydrophobicContact CB-CH2 4.23Å; L104-W136 HydrophobicContact CB-CZ3 3.78Å; L104-W136 HydrophobicContact CD1-CB 3.89Å; L104-W136 HydrophobicContact CD1-CD2 3.9Å; L104-W136 HydrophobicContact CD1-CE3 3.88Å; L104-W136 HydrophobicContact CD1-CG 3.93Å; L104-W136 HydrophobicContact CG-CE3 4.39Å; L104-R141 HydrophobicContact CD2-CB 3.64Å; L104-R141 HydrophobicContact CD2-CG 4.09Å
105A96.6Very high96.3Very high43 Ų4359.7 Ų59.736%0.35531%0.31SS..  trans-135.7179-173.900000110.7T85 I103 G107T85-A105 HydrophobicContact CG2-CB 4.27Å; I103-A105 HydrophobicContact CG2-CB 4.25Å; A105-G107 PolarHBondContact O-N 2.85Å
106D95.1Very high96.7Very high164 Ų16456.9 Ų56.988%0.87730%0.295SS*.SBendtrans60.5-2174.1-55.6-40.5000117
107G96.3Very high96.9Very high21 Ų2155.9 Ų55.922%0.21629%0.292CS..SBendtrans-74.7-51.1169.300000112.2A105 I134A105-G107 PolarHBondContact O-N 2.85Å; G107-I134 WeakPolarHBondContact O-CD1 3.29Å
108H98.1Very high97.1Very high7 Ų747.8 Ų47.83%0.03226%0.261CS..  trans-92134.3-178.9-82.2-71000112.3I112 T126 D130 C132 I134H108-I112 HydrophobicContact CB-CD1 4.48Å; H108-I112 HydrophobicContact CB-CG1 4.1Å; H108-T126 PolarHBondContact CD2-OG1 3.35Å; H108-T126 WeakPolarHBondContact NE2-CB 3.42Å; H108-T126 PolarHBondContact NE2-OG1 2.79Å; H108-D130 WeakPolarHBondContact CA-OD2 3.26Å; H108-D130 WeakPolarHBondContact CB-OD2 3.39Å; H108-D130 IonicContact CE1-OD1 3.5Å; H108-D130 IonicContact CG-OD2 3.6Å; H108-D130 VanDerWaalsContact ND1-CG 3.31Å; H108-D130 IonicContact ND1-OD1 3.96Å; H108-D130 PolarHBondContact ND1-OD1 2.88Å; H108-D130 IonicContact ND1-OD2 2.98Å; H108-D130 PolarHBondContact ND1-OD2 3.45Å; H108-C132 PolarHBondContact CE1-O 3.25Å; H108-I134 HydrophobicContact CB-CD1 4.43Å
109T97.7Very high97.3Very high104 Ų10439.4 Ų39.464%0.63823%0.232SC*.SBendtrans-95.7-12174.461.10000112.7K84 D130K84-T109 WeakPolarHBondContact CD-O 3.18Å; K84-T109 VanDerWaalsContact CE-O 3.31Å; K84-T109 WeakPolarHBondContact CE-O 3.25Å; K84-T109 PolarHBondContact NZ-O 2.76Å; T109-D130 PolarHBondContact N-OD2 3.12Å; T109-D130 WeakPolarHBondContact OG1-CB 3.41Å
110G98Very high97.4Very high12 Ų1238.7 Ų38.712%0.12423%0.232CC..SBendtrans-124.8173176.400000112.3K84 I112 D130K84-G110 WeakPolarHBondContact CG-O 3.37Å; G110-I112 PolarHBondContact O-N 3.41Å; G110-D130 PolarHBondContact N-OD2 2.64Å
111S98.4Very high97.5Very high27 Ų2737.6 Ų37.619%0.18922%0.221CC..  trans-55.5136.3176.3-60.70000111.1W82 G128 H129W82-S111 PolarHBondContact O-OG 3.04Å; S111-G128 CarbonylContact O-C 3.52Å; S111-G128 WeakPolarHBondContact O-CA 3.49Å; S111-H129 PolarHBondContact O-N 3.37Å
112I98.8Very high97.5Very high0 Ų039 Ų390%023%0.227CC..EExtended strand (participates in β ladder)trans-81.5130.8172.5-49.6179.2000107.6S66 T80 S81 V86 H108 G110 T126 G127S66-I112 WeakPolarHBondContact CB-O 3.46Å; S66-I112 PolarHBondContact OG-O 3.01Å; T80-I112 HydrophobicContact CG2-CD1 4.34Å; T80-I112 HydrophobicContact CG2-CG2 3.87Å; S81-I112 PolarHBondContact O-N 2.94Å; V86-I112 HydrophobicContact CG2-CD1 3.88Å; H108-I112 HydrophobicContact CB-CD1 4.48Å; H108-I112 HydrophobicContact CB-CG1 4.1Å; G110-I112 PolarHBondContact O-N 3.41Å; I112-T126 HydrophobicContact CG2-CG2 4.48Å; I112-G127 VanDerWaalsContact CG2-O 3.29Å; I112-G127 WeakPolarHBondContact CG2-O 3.42Å
113S98.3Very high97.5Very high21 Ų2136.4 Ų36.415%0.14721%0.213CC..EExtended strand (participates in β ladder)trans-100.1-38.2-17850.20000112.3G127 I154S113-G127 PolarHBondContact N-O 2.96Å; S113-G127 PolarHBondContact OG-O 2.88Å; S113-I154 WeakPolarHBondContact CB-O 3.18Å; S113-I154 PolarHBondContact OG-O 3.28Å
114S98.2Very high97.5Very high6 Ų632.8 Ų32.84%0.04220%0.195CC..EExtended strand (participates in β ladder)trans-149159.2-176.7-171.10000112.6T126 G127 D156 V157S114-T126 WeakPolarHBondContact O-CA 3.21Å; S114-G127 PolarHBondContact N-O 2.95Å; S114-G127 PolarHBondContact O-N 2.85Å; S114-D156 WeakPolarHBondContact CB-OD1 3.26Å; S114-D156 PolarHBondContact OG-OD1 3.23Å; S114-V157 PolarHBondContact OG-N 3.27Å
115C98.6Very high97.5Very high6 Ų632.6 Ų32.64%0.04119%0.194CC..EExtended strand (participates in β ladder)trans-150.3152.217668.80000112.1T80 L124 A125 T126T80-C115 HydrophobicContact CG2-CB 3.5Å; T80-C115 VanDerWaalsContact CG2-CB 3.5Å; C115-L124 HydrophobicContact CB-CD1 4Å; C115-A125 CarbonylContact C-O 3.55Å; C115-A125 WeakPolarHBondContact CA-O 3.44Å; C115-T126 HydrophobicContact CB-CG2 3.94Å
116D98.3Very high97.6Very high29 Ų2930.6 Ų30.616%0.15518%0.177CC..EExtended strand (participates in β ladder)trans-149.1151.4169.4-16415000111.3L124 A125 M159D116-L124 VanDerWaalsContact O-CD1 3.28Å; D116-L124 WeakPolarHBondContact O-CD1 3.3Å; D116-A125 PolarHBondContact N-O 2.88Å; D116-A125 PolarHBondContact O-N 3.1Å; D116-M159 HydrophobicContact CB-CB 4.26Å; D116-M159 PolarHBondContact OD2-N 3.23Å
117I98.1Very high97.8Very high1 Ų122.8 Ų22.81%0.00514%0.135CC..EExtended strand (participates in β ladder)trans-125.4146.8-171.5-157.2174.9000111.4A69 L76 V78 Y123 L124 M159A69-I117 HydrophobicContact CB-CB 4.2Å; A69-I117 HydrophobicContact CB-CG2 3.85Å; L76-I117 HydrophobicContact CD2-CD1 3.66Å; L76-I117 HydrophobicContact CG-CD1 4.2Å; V78-I117 HydrophobicContact CG1-CD1 3.81Å; I117-Y123 WeakPolarHBondContact CA-O 3.42Å; I117-Y123 WeakPolarHBondContact CG1-O 3.35Å; I117-L124 HydrophobicContact CB-CD1 4.28Å; I117-L124 HydrophobicContact CG1-CB 4.39Å; I117-M159 VanDerWaalsContact C-CE 3.48Å
118D97.4Very high97.8Very high4 Ų421.8 Ų21.82%0.02113%0.125CC..  trans-71.3166.1176.379.2-37.4000110.9N120 G121 I122 Y123 M159D118-N120 PolarHBondContact O-N 2.86Å; D118-G121 PolarHBondContact O-N 3.38Å; D118-G121 VanDerWaalsContact O-N 3.09Å; D118-G121 WeakPolarHBondContact OD1-CA 3.45Å; D118-G121 PolarHBondContact OD1-N 3.41Å; D118-I122 PolarHBondContact OD1-N 3.05Å; D118-Y123 PolarHBondContact N-O 3.38Å; D118-Y123 PolarHBondContact OD1-N 2.86Å; D118-M159 HydrophobicContact CB-CE 3.75Å
119D96.6Very high97.8Very high29 Ų2923.9 Ų23.916%0.15514%0.135CC..THydrogen-bonded Turntrans-61.2-31.8-175.5-93.92000112.4R72 K161R72-D119 HydrophobicContact CB-CB 4.01Å; R72-D119 WeakPolarHBondContact CB-O 3.42Å; R72-D119 WeakPolarHBondContact CD-OD2 3.4Å; R72-D119 IonicContact CZ-OD2 3.71Å; R72-D119 PolarHBondContact N-O 2.79Å; R72-D119 VanDerWaalsContact N-O 3.13Å; R72-D119 IonicContact NE-OD2 4Å; R72-D119 IonicContact NH1-OD2 3.63Å; R72-D119 PolarHBondContact NH1-OD2 2.97Å; D119-K161 HydrophobicContact CB-CB 4.3Å; D119-K161 PolarHBondContact N-O 3.46Å; D119-K161 WeakPolarHBondContact OD1-CD 3.44Å; D119-K161 VanDerWaalsContact OD1-CE 3.3Å; D119-K161 WeakPolarHBondContact OD1-CE 3.38Å; D119-K161 WeakPolarHBondContact OD1-CG 3.33Å; D119-K161 IonicContact OD1-NZ 2.91Å
120N96.5Very high97.8Very high115 Ų11520 Ų2062%0.61511%0.11SC*.THydrogen-bonded Turntrans-84.4-10.1-179-57.6-49.6000113.2D118 I122D118-N120 PolarHBondContact O-N 2.86Å; N120-I122 VanDerWaalsContact C-N 3.26Å; N120-I122 HydrophobicContact CB-CD1 3.85Å; N120-I122 HydrophobicContact CB-CG1 3.95Å; N120-I122 PolarHBondContact O-N 3.31Å
121G96.8Very high97.6Very high4 Ų423.3 Ų23.34%0.04112%0.121CC..SBendtrans73.313.2-177.700000114.9L76 D118 T138L76-G121 VanDerWaalsContact CD2-O 3.25Å; L76-G121 WeakPolarHBondContact CD2-O 3.5Å; D118-G121 PolarHBondContact O-N 3.38Å; D118-G121 VanDerWaalsContact O-N 3.09Å; D118-G121 WeakPolarHBondContact OD1-CA 3.45Å; D118-G121 PolarHBondContact OD1-N 3.41Å; G121-T138 WeakPolarHBondContact O-CB 3.44Å; G121-T138 WeakPolarHBondContact O-CG2 3.25Å; G121-T138 PolarHBondContact O-OG1 3.43Å
122I96.6Very high97.5Very high48 Ų4822.4 Ų22.425%0.24612%0.115CC..SBendtrans-83.9-40.7-176.9-63.2171.5000110.7D118 N120 T138D118-I122 PolarHBondContact OD1-N 3.05Å; N120-I122 VanDerWaalsContact C-N 3.26Å; N120-I122 HydrophobicContact CB-CD1 3.85Å; N120-I122 HydrophobicContact CB-CG1 3.95Å; N120-I122 PolarHBondContact O-N 3.31Å; I122-T138 WeakPolarHBondContact CA-OG1 3.45Å; I122-T138 PolarHBondContact O-N 2.55Å; I122-T138 PolarHBondContact O-OG1 3.3Å; I122-T138 VanDerWaalsContact O-OG1 3.1Å
123Y97.3Very high97.4Very high44 Ų4422.6 Ų22.617%0.17312%0.116CC..EExtended strand (participates in β ladder)trans-112.9133.6-178.1-64.2-51.9000110.5I117 D118 W136 D137 K144 M159 L181I117-Y123 WeakPolarHBondContact CA-O 3.42Å; I117-Y123 WeakPolarHBondContact CG1-O 3.35Å; D118-Y123 PolarHBondContact N-O 3.38Å; D118-Y123 PolarHBondContact OD1-N 2.86Å; Y123-W136 WeakPolarHBondContact CA-O 3.47Å; Y123-D137 HydrophobicContact CE1-CB 4.46Å; Y123-K144 HydrophobicContact CD1-CD 4.11Å; Y123-K144 HydrophobicContact CE1-CD 3.54Å; Y123-K144 PolarHBondContact OH-NZ 3.42Å; Y123-M159 WeakPolarHBondContact O-CE 3.44Å; Y123-L181 HydrophobicContact CD2-CD1 4.06Å; Y123-L181 HydrophobicContact CD2-CD2 4.31Å; Y123-L181 HydrophobicContact CE2-CD1 3.88Å; Y123-L181 HydrophobicContact CE2-CD2 3.79Å; Y123-L181 HydrophobicContact CE2-CG 4.5Å
124L98.3Very high97.4Very high0 Ų021.7 Ų21.70%011%0.109CC..EExtended strand (participates in β ladder)trans-124.6127175.6168.966.6000108.5V78 V86 L88 L104 C115 D116 I117 T126 L135 W136 T138V78-L124 HydrophobicContact CB-CD2 4.46Å; V78-L124 HydrophobicContact CG2-CD1 3.82Å; V86-L124 HydrophobicContact CB-CD2 4.46Å; V86-L124 HydrophobicContact CG1-CD2 3.45Å; V86-L124 VanDerWaalsContact CG1-CD2 3.45Å; V86-L124 HydrophobicContact CG2-CD2 4.38Å; L88-L124 HydrophobicContact CD2-CD2 4.38Å; L104-L124 HydrophobicContact CD1-CD2 4.47Å; C115-L124 HydrophobicContact CB-CD1 4Å; D116-L124 VanDerWaalsContact O-CD1 3.28Å; D116-L124 WeakPolarHBondContact O-CD1 3.3Å; I117-L124 HydrophobicContact CB-CD1 4.28Å; I117-L124 HydrophobicContact CG1-CB 4.39Å; L124-T126 HydrophobicContact CD1-CG2 4.39Å; L124-T126 HydrophobicContact CD2-CG2 4.15Å; L124-T126 HydrophobicContact CG-CG2 4.03Å; L124-L135 CarbonylContact O-C 3.57Å; L124-L135 WeakPolarHBondContact O-CA 3.44Å; L124-W136 HydrophobicContact CB-CB 4.27Å; L124-W136 PolarHBondContact N-O 3.48Å; L124-W136 VanDerWaalsContact N-O 3.14Å; L124-W136 PolarHBondContact O-N 3.02Å; L124-T138 HydrophobicContact CB-CG2 3.92Å
125A98.2Very high97.4Very high0 Ų021.5 Ų21.50%011%0.108CC..EExtended strand (participates in β ladder)trans-99134.6171.200000109.8C115 D116 I134 V157 M159 I166C115-A125 CarbonylContact C-O 3.55Å; C115-A125 WeakPolarHBondContact CA-O 3.44Å; D116-A125 PolarHBondContact N-O 2.88Å; D116-A125 PolarHBondContact O-N 3.1Å; A125-I134 CarbonylContact C-O 3.6Å; A125-I134 WeakPolarHBondContact CA-O 3.42Å; A125-V157 HydrophobicContact CB-CG1 3.63Å; A125-M159 HydrophobicContact CB-CB 4.38Å; A125-M159 HydrophobicContact CB-SD 4.08Å; A125-I166 HydrophobicContact CB-CD1 3.76Å; A125-I166 HydrophobicContact CB-CG1 4.13Å; A125-I166 HydrophobicContact CB-CG2 4.25Å
126T98.7Very high97.4Very high0 Ų021.4 Ų21.40%011%0.107CC..EExtended strand (participates in β ladder)trans-130.2146.5173.560.70000111.1T80 V86 H108 I112 S114 C115 L124 V133 I134 W136T80-T126 HydrophobicContact CG2-CG2 3.99Å; V86-T126 HydrophobicContact CG2-CG2 3.95Å; H108-T126 PolarHBondContact CD2-OG1 3.35Å; H108-T126 WeakPolarHBondContact NE2-CB 3.42Å; H108-T126 PolarHBondContact NE2-OG1 2.79Å; I112-T126 HydrophobicContact CG2-CG2 4.48Å; S114-T126 WeakPolarHBondContact O-CA 3.21Å; C115-T126 HydrophobicContact CB-CG2 3.94Å; L124-T126 HydrophobicContact CD1-CG2 4.39Å; L124-T126 HydrophobicContact CD2-CG2 4.15Å; L124-T126 HydrophobicContact CG-CG2 4.03Å; T126-V133 CarbonylContact O-C 3.52Å; T126-V133 VanDerWaalsContact O-CA 3.29Å; T126-V133 WeakPolarHBondContact O-CA 3.29Å; T126-I134 PolarHBondContact N-O 2.86Å; T126-I134 PolarHBondContact O-N 3.04Å; T126-W136 PolarHBondContact OG1-NE1 2.79Å
127G98Very high97.3Very high0 Ų020.4 Ų20.40%010%0.101CC..EExtended strand (participates in β ladder)trans-129.7149174.900000110.9I112 S113 S114I112-G127 VanDerWaalsContact CG2-O 3.29Å; I112-G127 WeakPolarHBondContact CG2-O 3.42Å; S113-G127 PolarHBondContact N-O 2.96Å; S113-G127 PolarHBondContact OG-O 2.88Å; S114-G127 PolarHBondContact N-O 2.95Å; S114-G127 PolarHBondContact O-N 2.85Å
128G97.4Very high97.2Very high0 Ų020.8 Ų20.80%010%0.103CC..EExtended strand (participates in β ladder)trans-152.3-178.3-174.300000116.2S111 D130 K131 C132 I154S111-G128 CarbonylContact O-C 3.52Å; S111-G128 WeakPolarHBondContact O-CA 3.49Å; G128-D130 PolarHBondContact O-N 3.02Å; G128-K131 PolarHBondContact O-N 3.45Å; G128-C132 PolarHBondContact N-O 2.86Å; G128-I154 PolarHBondContact O-N 3.43Å
129H97.5Very high97.1Very high51 Ų5127.7 Ų27.724%0.23614%0.136CC..THydrogen-bonded Turntrans-73.2-10.7-179.2-66.7-166.8000113.1S111 K131 W153S111-H129 PolarHBondContact O-N 3.37Å; H129-K131 PolarHBondContact O-N 2.6Å; H129-W153 HydrophobicContact CB-CD2 4.16Å; H129-W153 HydrophobicContact CB-CG 4.04Å; H129-W153 AromaticContact CE1-CE3 3.91Å; H129-W153 AromaticContact CE1-CZ3 3.95Å; H129-W153 AromaticContact CG-CD2 3.83Å; H129-W153 PolarHBondContact O-NE1 3.46Å
130D97.1Very high97.1Very high24 Ų2432.8 Ų32.813%0.12816%0.157CC..THydrogen-bonded Turntrans-81.46.4167.559.73.2000113.1H108 T109 G110 G128 C132H108-D130 WeakPolarHBondContact CA-OD2 3.26Å; H108-D130 WeakPolarHBondContact CB-OD2 3.39Å; H108-D130 IonicContact CE1-OD1 3.5Å; H108-D130 IonicContact CG-OD2 3.6Å; H108-D130 VanDerWaalsContact ND1-CG 3.31Å; H108-D130 IonicContact ND1-OD1 3.96Å; H108-D130 PolarHBondContact ND1-OD1 2.88Å; H108-D130 IonicContact ND1-OD2 2.98Å; H108-D130 PolarHBondContact ND1-OD2 3.45Å; T109-D130 PolarHBondContact N-OD2 3.12Å; T109-D130 WeakPolarHBondContact OG1-CB 3.41Å; G110-D130 PolarHBondContact N-OD2 2.64Å; G128-D130 PolarHBondContact O-N 3.02Å; D130-C132 PolarHBondContact O-N 3.15Å; D130-C132 VanDerWaalsContact O-N 3.15Å; D130-C132 PolarHBondContact O-SG 2.82Å; D130-C132 PolarHBondContact OD1-N 3.43Å
131K95.7Very high97.1Very high81 Ų8133 Ų3335%0.35215%0.149SC..SBendtrans65.217174.3-37.6176.4177.7-173.80112.7G128 H129 H150 T151 D152 I154G128-K131 PolarHBondContact O-N 3.45Å; H129-K131 PolarHBondContact O-N 2.6Å; K131-H150 HydrophobicContact CB-CB 4.27Å; K131-H150 WeakPolarHBondContact CB-O 3.4Å; K131-T151 WeakPolarHBondContact CD-O 3.47Å; K131-T151 WeakPolarHBondContact CE-O 3.28Å; K131-T151 PolarHBondContact NZ-O 3.06Å; K131-D152 WeakPolarHBondContact CB-O 3.15Å; K131-D152 WeakPolarHBondContact CG-O 3.15Å; K131-I154 VanDerWaalsContact C-CD1 3.48Å
132C95.7Very high97Very high7 Ų737.5 Ų37.55%0.04717%0.169CC..  trans-102.8139.6-179.7-60.70000110H108 G128 D130 I134 L147 I154H108-C132 PolarHBondContact CE1-O 3.25Å; G128-C132 PolarHBondContact N-O 2.86Å; D130-C132 PolarHBondContact O-N 3.15Å; D130-C132 VanDerWaalsContact O-N 3.15Å; D130-C132 PolarHBondContact O-SG 2.82Å; D130-C132 PolarHBondContact OD1-N 3.43Å; C132-I134 HydrophobicContact CB-CG1 4.42Å; C132-L147 WeakPolarHBondContact CA-O 3.43Å; C132-I154 WeakPolarHBondContact O-CD1 3.29Å
133V96.9Very high97Very high5 Ų538.2 Ų38.23%0.0318%0.175CC..EExtended strand (participates in β ladder)trans-97.8130.8159.6-168.90000107.1T126 C146 L147 I154 I166 T168T126-V133 CarbonylContact O-C 3.52Å; T126-V133 VanDerWaalsContact O-CA 3.29Å; T126-V133 WeakPolarHBondContact O-CA 3.29Å; V133-C146 CarbonylContact O-C 3.53Å; V133-C146 WeakPolarHBondContact O-CA 3.34Å; V133-L147 HydrophobicContact CB-CB 4.1Å; V133-L147 HydrophobicContact CB-CD1 4.45Å; V133-L147 PolarHBondContact N-O 3.07Å; V133-L147 PolarHBondContact O-N 3.49Å; V133-I154 HydrophobicContact CG2-CD1 3.66Å; V133-I166 HydrophobicContact CG1-CD1 4.42Å; V133-I166 HydrophobicContact CG1-CG2 4.17Å; V133-T168 HydrophobicContact CG1-CG2 4.25Å; V133-T168 HydrophobicContact CG2-CG2 3.61Å
134I97.7Very high96.9Very high1 Ų140.4 Ų40.41%0.00519%0.185CC..EExtended strand (participates in β ladder)trans-118.6129.1177.2-56-174.7000108.8G107 H108 A125 T126 C132 W136 V143 L145G107-I134 WeakPolarHBondContact O-CD1 3.29Å; H108-I134 HydrophobicContact CB-CD1 4.43Å; A125-I134 CarbonylContact C-O 3.6Å; A125-I134 WeakPolarHBondContact CA-O 3.42Å; T126-I134 PolarHBondContact N-O 2.86Å; T126-I134 PolarHBondContact O-N 3.04Å; C132-I134 HydrophobicContact CB-CG1 4.42Å; I134-W136 HydrophobicContact CB-CZ2 4.26Å; I134-W136 HydrophobicContact CD1-CZ2 4.13Å; I134-W136 HydrophobicContact CG2-CD2 3.85Å; I134-W136 HydrophobicContact CG2-CE3 4.48Å; I134-W136 HydrophobicContact CG2-CG 4.24Å; I134-W136 HydrophobicContact CG2-CH2 4.39Å; I134-W136 HydrophobicContact CG2-CZ2 3.69Å; I134-V143 HydrophobicContact CG2-CB 4.32Å; I134-V143 HydrophobicContact CG2-CG1 3.73Å; I134-V143 HydrophobicContact CG2-CG2 3.82Å; I134-L145 WeakPolarHBondContact CA-O 3.45Å
135L97.8Very high96.7Very high2 Ų243.2 Ų43.21%0.0120%0.2CC..EExtended strand (participates in β ladder)trans-99.9123.6167.9-172.765.1000108.2L124 K144 L145 M159 I166 V180L124-L135 CarbonylContact O-C 3.57Å; L124-L135 WeakPolarHBondContact O-CA 3.44Å; L135-K144 HydrophobicContact CD2-CB 4.45Å; L135-K144 HydrophobicContact CD2-CD 4.09Å; L135-K144 HydrophobicContact CD2-CG 4.41Å; L135-K144 HydrophobicContact CG-CB 4.42Å; L135-K144 PolarHBondContact O-N 3.29Å; L135-L145 HydrophobicContact CB-CB 3.91Å; L135-L145 HydrophobicContact CD2-CB 4.47Å; L135-L145 PolarHBondContact N-O 2.9Å; L135-L145 PolarHBondContact O-N 2.76Å; L135-M159 HydrophobicContact CD1-SD 4.06Å; L135-I166 HydrophobicContact CD1-CD1 4.15Å; L135-V180 HydrophobicContact CD2-CB 3.99Å; L135-V180 HydrophobicContact CD2-CG1 4.49Å; L135-V180 HydrophobicContact CD2-CG2 4.24Å
136W98.1Very high96.6Very high5 Ų545.8 Ų45.82%0.01922%0.218CC..EExtended strand (participates in β ladder)trans-104.8143.5177.6-50.684.6000109.9V86 L104 Y123 L124 T126 I134 E142 V143V86-W136 HydrophobicContact CG2-CZ2 4.38Å; L104-W136 HydrophobicContact CB-CD2 4.36Å; L104-W136 HydrophobicContact CB-CE3 3.86Å; L104-W136 HydrophobicContact CB-CH2 4.23Å; L104-W136 HydrophobicContact CB-CZ3 3.78Å; L104-W136 HydrophobicContact CD1-CB 3.89Å; L104-W136 HydrophobicContact CD1-CD2 3.9Å; L104-W136 HydrophobicContact CD1-CE3 3.88Å; L104-W136 HydrophobicContact CD1-CG 3.93Å; L104-W136 HydrophobicContact CG-CE3 4.39Å; Y123-W136 WeakPolarHBondContact CA-O 3.47Å; L124-W136 HydrophobicContact CB-CB 4.27Å; L124-W136 PolarHBondContact N-O 3.48Å; L124-W136 VanDerWaalsContact N-O 3.14Å; L124-W136 PolarHBondContact O-N 3.02Å; T126-W136 PolarHBondContact OG1-NE1 2.79Å; I134-W136 HydrophobicContact CB-CZ2 4.26Å; I134-W136 HydrophobicContact CD1-CZ2 4.13Å; I134-W136 HydrophobicContact CG2-CD2 3.85Å; I134-W136 HydrophobicContact CG2-CE3 4.48Å; I134-W136 HydrophobicContact CG2-CG 4.24Å; I134-W136 HydrophobicContact CG2-CH2 4.39Å; I134-W136 HydrophobicContact CG2-CZ2 3.69Å; W136-E142 WeakPolarHBondContact CA-O 3.32Å; W136-V143 HydrophobicContact CD2-CG2 4.32Å; W136-V143 HydrophobicContact CE3-CG2 3.63Å; W136-V143 HydrophobicContact CH2-CG2 3.84Å; W136-V143 HydrophobicContact CZ2-CG2 4.45Å; W136-V143 HydrophobicContact CZ3-CG2 3.37Å
137D97Very high96.4Very high8 Ų847.3 Ų47.34%0.04323%0.226CC..EExtended strand (participates in β ladder)trans-92.7111.3159.8-174-47.8000106.7Y123 E139 K140 R141 E142Y123-D137 HydrophobicContact CE1-CB 4.46Å; D137-E139 PolarHBondContact OD1-N 3.05Å; D137-K140 HydrophobicContact CB-CB 4.17Å; D137-K140 WeakPolarHBondContact OD1-CB 3.45Å; D137-K140 PolarHBondContact OD1-N 2.91Å; D137-K140 WeakPolarHBondContact OD2-CD 3.4Å; D137-K140 IonicContact OD2-NZ 3.7Å; D137-R141 VanDerWaalsContact O-CA 3.26Å; D137-R141 WeakPolarHBondContact O-CA 3.14Å; D137-R141 PolarHBondContact O-N 2.57Å; D137-E142 HydrophobicContact CB-CG 4.26Å; D137-E142 PolarHBondContact N-O 2.92Å; D137-E142 PolarHBondContact O-N 3.41Å
138T96.7Very high96.1Very high8 Ų854.8 Ų54.85%0.04926%0.258CS..THydrogen-bonded Turntrans-72.2-31.4-171.757.30000112.3L76 L88 G121 I122 L124 R141L76-T138 HydrophobicContact CD2-CG2 4.43Å; L88-T138 HydrophobicContact CD1-CG2 4.49Å; G121-T138 WeakPolarHBondContact O-CB 3.44Å; G121-T138 WeakPolarHBondContact O-CG2 3.25Å; G121-T138 PolarHBondContact O-OG1 3.43Å; I122-T138 WeakPolarHBondContact CA-OG1 3.45Å; I122-T138 PolarHBondContact O-N 2.55Å; I122-T138 PolarHBondContact O-OG1 3.3Å; I122-T138 VanDerWaalsContact O-OG1 3.1Å; L124-T138 HydrophobicContact CB-CG2 3.92Å; T138-R141 WeakPolarHBondContact O-CG 3.45Å
139E94.8Very high95.6Very high150 Ų15064.6 Ų64.670%0.70130%0.295SS*.THydrogen-bonded Turntrans-73.4-46.6178.7-64.9-171.4160.500110.7D137 R141D137-E139 PolarHBondContact OD1-N 3.05Å; E139-R141 VanDerWaalsContact C-N 3.28Å
140K96Very high95.3Very high136 Ų13662.9 Ų62.959%0.59129%0.287SS*.THydrogen-bonded Turntrans-78.9-15.6177.8-64.1-178.9-171.8167.90113.3D137 E142D137-K140 HydrophobicContact CB-CB 4.17Å; D137-K140 WeakPolarHBondContact OD1-CB 3.45Å; D137-K140 PolarHBondContact OD1-N 2.91Å; D137-K140 WeakPolarHBondContact OD2-CD 3.4Å; D137-K140 IonicContact OD2-NZ 3.7Å; K140-E142 VanDerWaalsContact C-N 3.29Å; K140-E142 HydrophobicContact CB-CG 3.85Å; K140-E142 VanDerWaalsContact CD-OE1 3.23Å; K140-E142 WeakPolarHBondContact CD-OE1 3.33Å; K140-E142 PolarHBondContact O-N 2.6Å
141R96Very high95Very high120 Ų12065.9 Ų65.945%0.45331%0.306SS..THydrogen-bonded Turntrans58.740.8180-53.9176.568.2-138.4-3.6112.2I103 L104 D137 T138 E139I103-R141 PolarHBondContact O-NH2 2.85Å; L104-R141 HydrophobicContact CD2-CB 3.64Å; L104-R141 HydrophobicContact CD2-CG 4.09Å; D137-R141 VanDerWaalsContact O-CA 3.26Å; D137-R141 WeakPolarHBondContact O-CA 3.14Å; D137-R141 PolarHBondContact O-N 2.57Å; T138-R141 WeakPolarHBondContact O-CG 3.45Å; E139-R141 VanDerWaalsContact C-N 3.28Å
142E95.4Very high95Very high98 Ų9864 Ų6446%0.45830%0.3SS..EExtended strand (participates in β ladder)trans-129.3159.8-176.571.7-177.117800112.3W136 D137 K140 K144W136-E142 WeakPolarHBondContact CA-O 3.32Å; D137-E142 HydrophobicContact CB-CG 4.26Å; D137-E142 PolarHBondContact N-O 2.92Å; D137-E142 PolarHBondContact O-N 3.41Å; K140-E142 VanDerWaalsContact C-N 3.29Å; K140-E142 HydrophobicContact CB-CG 3.85Å; K140-E142 VanDerWaalsContact CD-OE1 3.23Å; K140-E142 WeakPolarHBondContact CD-OE1 3.33Å; K140-E142 PolarHBondContact O-N 2.6Å; E142-K144 PolarHBondContact O-N 2.87Å
143V97Very high95Very high62 Ų6269.7 Ų69.738%0.37632%0.321SS..EExtended strand (participates in β ladder)trans-78115.4170.4174.10000108.7I134 W136 C146I134-V143 HydrophobicContact CG2-CB 4.32Å; I134-V143 HydrophobicContact CG2-CG1 3.73Å; I134-V143 HydrophobicContact CG2-CG2 3.82Å; W136-V143 HydrophobicContact CD2-CG2 4.32Å; W136-V143 HydrophobicContact CE3-CG2 3.63Å; W136-V143 HydrophobicContact CH2-CG2 3.84Å; W136-V143 HydrophobicContact CZ2-CG2 4.45Å; W136-V143 HydrophobicContact CZ3-CG2 3.37Å; V143-C146 HydrophobicContact CG1-CB 4.48Å
144K95.4Very high94.9Very high90 Ų9069.4 Ų69.439%0.39132%0.319SS..EExtended strand (participates in β ladder)trans-81.9-37.9174.1-174.9172.1-179.5-179.70112.1Y123 L135 E142Y123-K144 HydrophobicContact CD1-CD 4.11Å; Y123-K144 HydrophobicContact CE1-CD 3.54Å; Y123-K144 PolarHBondContact OH-NZ 3.42Å; L135-K144 HydrophobicContact CD2-CB 4.45Å; L135-K144 HydrophobicContact CD2-CD 4.09Å; L135-K144 HydrophobicContact CD2-CG 4.41Å; L135-K144 HydrophobicContact CG-CB 4.42Å; L135-K144 PolarHBondContact O-N 3.29Å; E142-K144 PolarHBondContact O-N 2.87Å
145L94.8Very high94.8Very high60 Ų6073.5 Ų73.531%0.31434%0.341SS..EExtended strand (participates in β ladder)trans-150.5143.7-178.1-176.667.2000110.9I134 L135 L147 V180I134-L145 WeakPolarHBondContact CA-O 3.45Å; L135-L145 HydrophobicContact CB-CB 3.91Å; L135-L145 HydrophobicContact CD2-CB 4.47Å; L135-L145 PolarHBondContact N-O 2.9Å; L135-L145 PolarHBondContact O-N 2.76Å; L145-L147 HydrophobicContact CD1-CD2 4.12Å; L145-L147 HydrophobicContact CD2-CD1 4.13Å; L145-L147 HydrophobicContact CD2-CD2 3.8Å; L145-L147 HydrophobicContact CD2-CG 3.9Å; L145-L147 HydrophobicContact CG-CD2 3.93Å; L145-L147 HydrophobicContact CG-CG 4.05Å; L145-V180 HydrophobicContact CD2-CB 4.36Å; L145-V180 HydrophobicContact CD2-CG1 3.68Å
146C95.2Very high94.7Very high54 Ų5476.4 Ų76.437%0.36536%0.357SS..EExtended strand (participates in β ladder)trans-128.7116.8170.3-178.70000109.7V133 V143 K148V133-C146 CarbonylContact O-C 3.53Å; V133-C146 WeakPolarHBondContact O-CA 3.34Å; V143-C146 HydrophobicContact CG1-CB 4.48Å; C146-K148 VanDerWaalsContact SG-CE 3.55Å
147L93.6Very high94.7Very high32 Ų3276.2 Ų76.217%0.16836%0.356CS..EExtended strand (participates in β ladder)trans-104.1108.4179.9-58.1175.3000110.1C132 V133 L145 T178C132-L147 WeakPolarHBondContact CA-O 3.43Å; V133-L147 HydrophobicContact CB-CB 4.1Å; V133-L147 HydrophobicContact CB-CD1 4.45Å; V133-L147 PolarHBondContact N-O 3.07Å; V133-L147 PolarHBondContact O-N 3.49Å; L145-L147 HydrophobicContact CD1-CD2 4.12Å; L145-L147 HydrophobicContact CD2-CD1 4.13Å; L145-L147 HydrophobicContact CD2-CD2 3.8Å; L145-L147 HydrophobicContact CD2-CG 3.9Å; L145-L147 HydrophobicContact CG-CD2 3.93Å; L145-L147 HydrophobicContact CG-CG 4.05Å; L147-T178 HydrophobicContact CD1-CG2 4.19Å
148K92.1Very high94.6Very high156 Ų15680.1 Ų80.168%0.67837%0.374SS*.  trans-103.266177.3-53.2-164176.6178.90110.9C146C146-K148 VanDerWaalsContact SG-CE 3.55Å
149R86.7Confident94.6Very high206 Ų20680.3 Ų80.378%0.77737%0.374SS*.  trans-110.8-25.2-174.1-61-62.9-178.5177.1-1.8113.8
150H90.9Very high94.6Very high16 Ų1675.6 Ų75.67%0.07436%0.356CS..  trans-74.9143.6178.5-76.7-70.4000111.7K131 I154 T168 S170 D173K131-H150 HydrophobicContact CB-CB 4.27Å; K131-H150 WeakPolarHBondContact CB-O 3.4Å; H150-I154 HydrophobicContact CB-CD1 4.49Å; H150-I154 HydrophobicContact CB-CG1 4.1Å; H150-T168 PolarHBondContact NE2-OG1 3.44Å; H150-S170 WeakPolarHBondContact ND1-CB 3.45Å; H150-D173 VanDerWaalsContact CA-OD2 3.24Å; H150-D173 WeakPolarHBondContact CA-OD2 3.22Å; H150-D173 VanDerWaalsContact CB-OD2 3.31Å; H150-D173 WeakPolarHBondContact CB-OD2 3.45Å; H150-D173 IonicContact CG-OD2 3.55Å; H150-D173 WeakPolarHBondContact ND1-CB 3.37Å; H150-D173 IonicContact ND1-OD2 3.44Å; H150-D173 PolarHBondContact ND1-OD2 2.78Å
151T92.6Very high94.5Very high87 Ų8774.2 Ų74.253%0.53435%0.35SS..SBendtrans-96.8-11.9177.166.30000112.7K131 D173K131-T151 WeakPolarHBondContact CD-O 3.47Å; K131-T151 WeakPolarHBondContact CE-O 3.28Å; K131-T151 PolarHBondContact NZ-O 3.06Å; T151-D173 PolarHBondContact N-OD1 3.22Å; T151-D173 PolarHBondContact N-OD2 3.31Å; T151-D173 PolarHBondContact OG1-OD1 2.66Å
152D94.2Very high94.4Very high40 Ų4072 Ų7221%0.21435%0.347CS..SBendtrans-131.2177.9173.9-154.8-2.6000111.8K131 I154 V172K131-D152 WeakPolarHBondContact CB-O 3.15Å; K131-D152 WeakPolarHBondContact CG-O 3.15Å; D152-I154 PolarHBondContact O-N 2.98Å; D152-V172 HydrophobicContact CB-CB 4.15Å; D152-V172 HydrophobicContact CB-CG2 3.9Å; D152-V172 WeakPolarHBondContact OD2-CG2 3.48Å
153W95.5Very high94.3Very high127 Ų12767.3 Ų67.348%0.48133%0.325SS..  trans-56.4134.5178.1-63.1-10.3000111.3H129 S170H129-W153 HydrophobicContact CB-CD2 4.16Å; H129-W153 HydrophobicContact CB-CG 4.04Å; H129-W153 AromaticContact CE1-CE3 3.91Å; H129-W153 AromaticContact CE1-CZ3 3.95Å; H129-W153 AromaticContact CG-CD2 3.83Å; H129-W153 PolarHBondContact O-NE1 3.46Å; W153-S170 WeakPolarHBondContact O-CA 3.41Å
154I96Very high94.1Very high0 Ų068.9 Ų68.90%033%0.327CS..EExtended strand (participates in β ladder)trans-77.8125.2168.7-63.8153.8000106.5S113 G128 K131 C132 V133 H150 D152 D156 V157 A169S113-I154 WeakPolarHBondContact CB-O 3.18Å; S113-I154 PolarHBondContact OG-O 3.28Å; G128-I154 PolarHBondContact O-N 3.43Å; K131-I154 VanDerWaalsContact C-CD1 3.48Å; C132-I154 WeakPolarHBondContact O-CD1 3.29Å; V133-I154 HydrophobicContact CG2-CD1 3.66Å; H150-I154 HydrophobicContact CB-CD1 4.49Å; H150-I154 HydrophobicContact CB-CG1 4.1Å; D152-I154 PolarHBondContact O-N 2.98Å; I154-D156 WeakPolarHBondContact CG2-O 3.42Å; I154-V157 HydrophobicContact CG2-CG2 3.66Å; I154-A169 CarbonylContact C-O 3.6Å
155N95.4Very high94.1Very high86 Ų8670.3 Ų70.346%0.4633%0.33SS..EExtended strand (participates in β ladder)trans-94.3-33.2179.1-63.5-52.8000111.6A169N155-A169 PolarHBondContact N-O 2.94Å
156D96.2Very high94.1Very high64 Ų6467.7 Ų67.734%0.34232%0.316SS..EExtended strand (participates in β ladder)trans-148.1150.4-177.1-153.25.3000112.7S114 I154 H158 T168 A169S114-D156 WeakPolarHBondContact CB-OD1 3.26Å; S114-D156 PolarHBondContact OG-OD1 3.23Å; I154-D156 WeakPolarHBondContact CG2-O 3.42Å; D156-H158 VanDerWaalsContact CG-NE2 3.3Å; D156-H158 IonicContact OD1-CD2 3.76Å; D156-H158 IonicContact OD1-NE2 3.84Å; D156-H158 PolarHBondContact OD1-NE2 2.97Å; D156-H158 IonicContact OD2-CD2 2.88Å; D156-H158 PolarHBondContact OD2-CD2 3.06Å; D156-H158 IonicContact OD2-CE1 3.81Å; D156-H158 IonicContact OD2-NE2 3.88Å; D156-H158 PolarHBondContact OD2-NE2 2.96Å; D156-T168 WeakPolarHBondContact O-CA 3.36Å; D156-A169 HydrophobicContact CB-CB 4.33Å; D156-A169 PolarHBondContact N-O 3.1Å; D156-A169 PolarHBondContact O-N 3.38Å
157V96.5Very high94.1Very high1 Ų168.4 Ų68.41%0.00632%0.316CS..EExtended strand (participates in β ladder)trans-140.7128179.3177.80000108.6S114 A125 I154 I166 L167 T168S114-V157 PolarHBondContact OG-N 3.27Å; A125-V157 HydrophobicContact CB-CG1 3.63Å; I154-V157 HydrophobicContact CG2-CG2 3.66Å; V157-I166 HydrophobicContact CG1-CG2 3.63Å; V157-L167 WeakPolarHBondContact CA-O 3.24Å; V157-T168 HydrophobicContact CG1-CG2 4.4Å; V157-T168 HydrophobicContact CG2-CG2 3.95Å
158H96.5Very high94.2Very high90 Ų9067.2 Ų67.242%0.41731%0.31SS..EExtended strand (participates in β ladder)trans-126.1145.3173.2-68.3-102.3000109.5D156 I166 L167D156-H158 VanDerWaalsContact CG-NE2 3.3Å; D156-H158 IonicContact OD1-CD2 3.76Å; D156-H158 IonicContact OD1-NE2 3.84Å; D156-H158 PolarHBondContact OD1-NE2 2.97Å; D156-H158 IonicContact OD2-CD2 2.88Å; D156-H158 PolarHBondContact OD2-CD2 3.06Å; D156-H158 IonicContact OD2-CE1 3.81Å; D156-H158 IonicContact OD2-NE2 3.88Å; D156-H158 PolarHBondContact OD2-NE2 2.96Å; H158-I166 WeakPolarHBondContact O-CA 3.31Å; H158-L167 HydrophobicContact CB-CB 4.3Å; H158-L167 HydrophobicContact CB-CD2 4.48Å; H158-L167 PolarHBondContact N-O 2.98Å; H158-L167 PolarHBondContact O-N 3.34Å
159M95.9Very high94.2Very high11 Ų1161.6 Ų61.65%0.05429%0.293CS..EExtended strand (participates in β ladder)trans-124.2142.8179.1-168.8164.461.400111.1D116 I117 D118 Y123 A125 L135 W165 I166D116-M159 HydrophobicContact CB-CB 4.26Å; D116-M159 PolarHBondContact OD2-N 3.23Å; I117-M159 VanDerWaalsContact C-CE 3.48Å; D118-M159 HydrophobicContact CB-CE 3.75Å; Y123-M159 WeakPolarHBondContact O-CE 3.44Å; A125-M159 HydrophobicContact CB-CB 4.38Å; A125-M159 HydrophobicContact CB-SD 4.08Å; L135-M159 HydrophobicContact CD1-SD 4.06Å; M159-W165 WeakPolarHBondContact CA-O 3.37Å; M159-W165 WeakPolarHBondContact CG-O 3.48Å; M159-I166 HydrophobicContact CG-CG1 4.16Å; M159-I166 HydrophobicContact SD-CG1 4.22Å
160T95.4Very high94.6Very high51 Ų5152.5 Ų52.531%0.31326%0.261SS..  trans-66.9151.4172.356.40000110.7D162 G163 K164 W165T160-D162 WeakPolarHBondContact CB-OD1 3.29Å; T160-D162 PolarHBondContact O-N 3.07Å; T160-D162 PolarHBondContact OG1-OD1 3.45Å; T160-G163 WeakPolarHBondContact O-CA 3.16Å; T160-G163 PolarHBondContact O-N 3.33Å; T160-K164 PolarHBondContact OG1-N 3.15Å; T160-W165 HydrophobicContact CG2-CB 3.74Å; T160-W165 HydrophobicContact CG2-CG 4.36Å; T160-W165 PolarHBondContact N-O 3.05Å; T160-W165 PolarHBondContact OG1-N 3.32Å
161K93.9Very high94.3Very high107 Ų10759.9 Ų59.947%0.46529%0.292SS..THydrogen-bonded Turntrans-61.8-26.8-177-66.5-38.5-157.4174.80114.7D119 G163D119-K161 HydrophobicContact CB-CB 4.3Å; D119-K161 PolarHBondContact N-O 3.46Å; D119-K161 WeakPolarHBondContact OD1-CD 3.44Å; D119-K161 VanDerWaalsContact OD1-CE 3.3Å; D119-K161 WeakPolarHBondContact OD1-CE 3.38Å; D119-K161 WeakPolarHBondContact OD1-CG 3.33Å; D119-K161 IonicContact OD1-NZ 2.91Å; K161-G163 VanDerWaalsContact C-N 3.27Å
162D94Very high93.7Very high74 Ų7460.4 Ų60.440%0.39630%0.295SS..THydrogen-bonded Turntrans-85.65.1173.269.1-12.1000113.7T160 K164T160-D162 WeakPolarHBondContact CB-OD1 3.29Å; T160-D162 PolarHBondContact O-N 3.07Å; T160-D162 PolarHBondContact OG1-OD1 3.45Å; D162-K164 HydrophobicContact CB-CG 4.45Å; D162-K164 PolarHBondContact O-N 3.22Å; D162-K164 VanDerWaalsContact O-N 3.17Å; D162-K164 PolarHBondContact OD1-N 3.26Å; D162-K164 WeakPolarHBondContact OD2-CD 3.42Å; D162-K164 WeakPolarHBondContact OD2-CE 3.09Å; D162-K164 WeakPolarHBondContact OD2-CG 3.45Å; D162-K164 IonicContact OD2-NZ 2.81Å; D162-K164 PolarHBondContact OD2-NZ 3.45Å
163G92.9Very high92.8Very high0 Ų059.9 Ų59.90%029%0.293CS..SBendtrans69.56.5177.900000114.8T160 K161 V180 L181T160-G163 WeakPolarHBondContact O-CA 3.16Å; T160-G163 PolarHBondContact O-N 3.33Å; K161-G163 VanDerWaalsContact C-N 3.27Å; G163-V180 WeakPolarHBondContact O-CG2 3.19Å; G163-L181 WeakPolarHBondContact O-CD1 3.4Å
164K93Very high91.4Very high94 Ų9459 Ų5941%0.40930%0.303SS..  trans-80.4-34-172.5-68.9-173-165.1137.30114.2T160 D162 N179 V180 L181T160-K164 PolarHBondContact OG1-N 3.15Å; D162-K164 HydrophobicContact CB-CG 4.45Å; D162-K164 PolarHBondContact O-N 3.22Å; D162-K164 VanDerWaalsContact O-N 3.17Å; D162-K164 PolarHBondContact OD1-N 3.26Å; D162-K164 WeakPolarHBondContact OD2-CD 3.42Å; D162-K164 WeakPolarHBondContact OD2-CE 3.09Å; D162-K164 WeakPolarHBondContact OD2-CG 3.45Å; D162-K164 IonicContact OD2-NZ 2.81Å; D162-K164 PolarHBondContact OD2-NZ 3.45Å; K164-N179 CarbonylContact O-C 3.57Å; K164-N179 VanDerWaalsContact O-CA 3.27Å; K164-N179 WeakPolarHBondContact O-CA 3.33Å; K164-N179 PolarHBondContact O-OD1 3.32Å; K164-N179 VanDerWaalsContact O-OD1 3.09Å; K164-V180 VanDerWaalsContact O-CG2 3.26Å; K164-V180 WeakPolarHBondContact O-CG2 3.41Å; K164-V180 PolarHBondContact O-N 2.76Å; K164-L181 HydrophobicContact CG-CB 4.45Å; K164-L181 HydrophobicContact CG-CD1 4.35Å
165W94.3Very high89.9Confident121 Ų12164.7 Ų64.746%0.45833%0.332SS..EExtended strand (participates in β ladder)trans-124.2139-174-59.389.7000111.3M159 T160 T178 N179M159-W165 WeakPolarHBondContact CA-O 3.37Å; M159-W165 WeakPolarHBondContact CG-O 3.48Å; T160-W165 HydrophobicContact CG2-CB 3.74Å; T160-W165 HydrophobicContact CG2-CG 4.36Å; T160-W165 PolarHBondContact N-O 3.05Å; T160-W165 PolarHBondContact OG1-N 3.32Å; W165-T178 WeakPolarHBondContact CA-O 3.43Å; W165-N179 HydrophobicContact CD2-CB 4.22Å; W165-N179 HydrophobicContact CE3-CB 3.91Å; W165-N179 HydrophobicContact CH2-CB 3.77Å; W165-N179 HydrophobicContact CZ2-CB 4.06Å; W165-N179 HydrophobicContact CZ3-CB 3.69Å
166I95.6Very high88.7Confident4 Ų463 Ų632%0.02132%0.324CS..EExtended strand (participates in β ladder)trans-116.4131.6170.4-56173.5000108.6A125 V133 L135 V157 H158 M159 T168 T178 V180A125-I166 HydrophobicContact CB-CD1 3.76Å; A125-I166 HydrophobicContact CB-CG1 4.13Å; A125-I166 HydrophobicContact CB-CG2 4.25Å; V133-I166 HydrophobicContact CG1-CD1 4.42Å; V133-I166 HydrophobicContact CG1-CG2 4.17Å; L135-I166 HydrophobicContact CD1-CD1 4.15Å; V157-I166 HydrophobicContact CG1-CG2 3.63Å; H158-I166 WeakPolarHBondContact O-CA 3.31Å; M159-I166 HydrophobicContact CG-CG1 4.16Å; M159-I166 HydrophobicContact SD-CG1 4.22Å; I166-T168 HydrophobicContact CG2-CG2 3.83Å; I166-T178 PolarHBondContact N-O 2.85Å; I166-T178 VanDerWaalsContact N-O 3.15Å; I166-T178 PolarHBondContact O-N 3.46Å; I166-V180 HydrophobicContact CD1-CG1 3.74Å; I166-V180 HydrophobicContact CD1-CG2 4.16Å; I166-V180 HydrophobicContact CG1-CG1 4.21Å; I166-V180 HydrophobicContact CG1-CG2 4.1Å
167L94.8Very high87.4Confident69 Ų6965.1 Ų65.136%0.36134%0.336SS..EExtended strand (participates in β ladder)trans-106128.9173175.674.1000108.5V157 H158 I175 N177V157-L167 WeakPolarHBondContact CA-O 3.24Å; H158-L167 HydrophobicContact CB-CB 4.3Å; H158-L167 HydrophobicContact CB-CD2 4.48Å; H158-L167 PolarHBondContact N-O 2.98Å; H158-L167 PolarHBondContact O-N 3.34Å; L167-I175 HydrophobicContact CD1-CG2 3.17Å; L167-I175 HydrophobicContact CG-CG2 4.3Å; L167-N177 WeakPolarHBondContact CD1-OD1 3.48Å
168T95.1Very high86.4Confident8 Ų867.3 Ų67.35%0.04935%0.349CS..EExtended strand (participates in β ladder)trans-129.7146.8179.660.10000113.3V133 H150 D156 V157 I166 V176V133-T168 HydrophobicContact CG1-CG2 4.25Å; V133-T168 HydrophobicContact CG2-CG2 3.61Å; H150-T168 PolarHBondContact NE2-OG1 3.44Å; D156-T168 WeakPolarHBondContact O-CA 3.36Å; V157-T168 HydrophobicContact CG1-CG2 4.4Å; V157-T168 HydrophobicContact CG2-CG2 3.95Å; I166-T168 HydrophobicContact CG2-CG2 3.83Å; T168-V176 PolarHBondContact N-O 2.81Å
169A93.6Very high85.5Confident38 Ų3866.4 Ų66.431%0.31435%0.348SS..EExtended strand (participates in β ladder)trans-123125.717800000111I154 N155 D156I154-A169 CarbonylContact C-O 3.6Å; N155-A169 PolarHBondContact N-O 2.94Å; D156-A169 HydrophobicContact CB-CB 4.33Å; D156-A169 PolarHBondContact N-O 3.1Å; D156-A169 PolarHBondContact O-N 3.38Å
170S93.4Very high84.5Confident15 Ų1566.9 Ų66.911%0.10535%0.351CS..EExtended strand (participates in β ladder)trans-124.9156.8173.9162.10000108.6H150 W153 V172 D173H150-S170 WeakPolarHBondContact ND1-CB 3.45Å; W153-S170 WeakPolarHBondContact O-CA 3.41Å; S170-V172 VanDerWaalsContact C-N 3.31Å; S170-V172 PolarHBondContact O-N 3.24Å; S170-D173 WeakPolarHBondContact CB-OD2 3.22Å; S170-D173 PolarHBondContact OG-OD2 2.84Å
171K86.6Confident83.3Confident171 Ų17167 Ų6774%0.74335%0.35SS*.SBendtrans-63.1-38.3-177.8179.9-179.4178.2-176.10112.6
172V79.5Confident81.2Confident97 Ų9768.5 Ų68.559%0.58840%0.395SS*.SBendtrans-107-29.6-168.9-177.80000111.8D152 S170D152-V172 HydrophobicContact CB-CB 4.15Å; D152-V172 HydrophobicContact CB-CG2 3.9Å; D152-V172 WeakPolarHBondContact OD2-CG2 3.48Å; S170-V172 VanDerWaalsContact C-N 3.31Å; S170-V172 PolarHBondContact O-N 3.24Å
173D73.7Confident80.5Confident30 Ų3068.2 Ų68.216%0.1640%0.395CS..SBendtrans-90143.2-174.9-47.8-62000110.9H150 T151 S170H150-D173 VanDerWaalsContact CA-OD2 3.24Å; H150-D173 WeakPolarHBondContact CA-OD2 3.22Å; H150-D173 VanDerWaalsContact CB-OD2 3.31Å; H150-D173 WeakPolarHBondContact CB-OD2 3.45Å; H150-D173 IonicContact CG-OD2 3.55Å; H150-D173 WeakPolarHBondContact ND1-CB 3.37Å; H150-D173 IonicContact ND1-OD2 3.44Å; H150-D173 PolarHBondContact ND1-OD2 2.78Å; T151-D173 PolarHBondContact N-OD1 3.22Å; T151-D173 PolarHBondContact N-OD2 3.31Å; T151-D173 PolarHBondContact OG1-OD1 2.66Å; S170-D173 WeakPolarHBondContact CB-OD2 3.22Å; S170-D173 PolarHBondContact OG-OD2 2.84Å
174P67.8Low79.9Confident107 Ų10771.8 Ų71.870%0.69542%0.416SS*.PPolyproline II helixtrans-58.4152.1168.426.2-32.9000110.2V176P174-V176 WeakPolarHBondContact O-CG2 3.31Å; P174-V176 PolarHBondContact O-N 2.85Å
175I64.5Low79.2Confident121 Ų12170.6 Ų70.662%0.62142%0.416SS*.PPolyproline II helixtrans-53.4123.5175.5-65.1175.6000109.3L167L167-I175 HydrophobicContact CD1-CG2 3.17Å; L167-I175 HydrophobicContact CG-CG2 4.3Å
176V69Low78.3Confident49 Ų4967.6 Ų67.630%0.29741%0.414SS..EExtended strand (participates in β ladder)trans-104128.2-179.4-173.50000109.3T168 P174T168-V176 PolarHBondContact N-O 2.81Å; P174-V176 WeakPolarHBondContact O-CG2 3.31Å; P174-V176 PolarHBondContact O-N 2.85Å
177N69.6Low77.2Confident109 Ų10971.6 Ų71.658%0.58344%0.438SS*.EExtended strand (participates in β ladder)trans-108.2122.9170.8-75.4-29.8000109.2L167L167-N177 WeakPolarHBondContact CD1-OD1 3.48Å
178T75.4Confident76Confident47 Ų4771.7 Ų71.729%0.28844%0.443SS..EExtended strand (participates in β ladder)trans-127.8132.8179.3-52.30000110.6L147 W165 I166L147-T178 HydrophobicContact CD1-CG2 4.19Å; W165-T178 WeakPolarHBondContact CA-O 3.43Å; I166-T178 PolarHBondContact N-O 2.85Å; I166-T178 VanDerWaalsContact N-O 3.15Å; I166-T178 PolarHBondContact O-N 3.46Å
179N78.5Confident74.7Confident72 Ų7276.3 Ų76.339%0.38547%0.471SS..EExtended strand (participates in β ladder)trans-80.7126.1167.1-173.6-11.9000108.8K164 W165 L181K164-N179 CarbonylContact O-C 3.57Å; K164-N179 VanDerWaalsContact O-CA 3.27Å; K164-N179 WeakPolarHBondContact O-CA 3.33Å; K164-N179 PolarHBondContact O-OD1 3.32Å; K164-N179 VanDerWaalsContact O-OD1 3.09Å; W165-N179 HydrophobicContact CD2-CB 4.22Å; W165-N179 HydrophobicContact CE3-CB 3.91Å; W165-N179 HydrophobicContact CH2-CB 3.77Å; W165-N179 HydrophobicContact CZ2-CB 4.06Å; W165-N179 HydrophobicContact CZ3-CB 3.69Å; N179-L181 PolarHBondContact OD1-N 3.29Å; N179-L181 VanDerWaalsContact OD1-N 3.16Å
180V73.9Confident73.2Confident20 Ų2079.2 Ų79.212%0.12148%0.484CS..  trans-109-8.9-173.6-75.30000114.5L135 L145 G163 K164 I166L135-V180 HydrophobicContact CD2-CB 3.99Å; L135-V180 HydrophobicContact CD2-CG1 4.49Å; L135-V180 HydrophobicContact CD2-CG2 4.24Å; L145-V180 HydrophobicContact CD2-CB 4.36Å; L145-V180 HydrophobicContact CD2-CG1 3.68Å; G163-V180 WeakPolarHBondContact O-CG2 3.19Å; K164-V180 VanDerWaalsContact O-CG2 3.26Å; K164-V180 WeakPolarHBondContact O-CG2 3.41Å; K164-V180 PolarHBondContact O-N 2.76Å; I166-V180 HydrophobicContact CD1-CG1 3.74Å; I166-V180 HydrophobicContact CD1-CG2 4.16Å; I166-V180 HydrophobicContact CG1-CG1 4.21Å; I166-V180 HydrophobicContact CG1-CG2 4.1Å
181L69.9Low71.5Confident55 Ų5584.6 Ų84.629%0.28852%0.515SS..  trans-123.541.3-177.6-61.5178.4000112.6Y123 G163 K164 N179Y123-L181 HydrophobicContact CD2-CD1 4.06Å; Y123-L181 HydrophobicContact CD2-CD2 4.31Å; Y123-L181 HydrophobicContact CE2-CD1 3.88Å; Y123-L181 HydrophobicContact CE2-CD2 3.79Å; Y123-L181 HydrophobicContact CE2-CG 4.5Å; G163-L181 WeakPolarHBondContact O-CD1 3.4Å; K164-L181 HydrophobicContact CG-CB 4.45Å; K164-L181 HydrophobicContact CG-CD1 4.35Å; N179-L181 PolarHBondContact OD1-N 3.29Å; N179-L181 VanDerWaalsContact OD1-N 3.16Å
182G49.8Very low70.1Confident137 Ų13776.7 Ų76.7100%1.41249%0.494SS*.  trans-55.80178.300000114.6

Retrieved 182 of 182 residues in 42.4 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).