A0A087WXZ1_HUMAN Loading...

Cellular tumor antigen p53

Multifunctional transcription factor that induces cell cycle arrest, DNA repair or apoptosis upon binding to its target DNA sequence. Acts as a tumor suppressor in many tumor types; induces growth arrest or apoptosis depending on the physiological circumstances and cell type. Negatively regulates cell division by controlling expression of a set of genes required for this process. One of the activated genes is an inhibitor of cyclin-dependent kinases. Apoptosis induction seems to be mediated either by stimulation of BAX and FAS antigen expression, or by repression of Bcl-2 expression.

AlphaFold DB , UniProt , Accession A0A087WXZ1, Species HUMAN (Homo sapiens, Human), Gene TP53, 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
1M97.3Very high97.3Very high68 Ų6869.5 Ų69.534%0.33537%0.366SS..  0151.10174.4176.459.300110.2I3 R54 T94 I95M1-I3 HydrophobicContact CE-CG2 4.48Å; M1-R54 HydrophobicContact SD-CB 4.03Å; M1-R54 HydrophobicContact SD-CG 4.49Å; M1-T94 CarbonylContact O-C 3.55Å; M1-T94 WeakPolarHBondContact O-CA 3.37Å; M1-I95 HydrophobicContact CE-CD1 4.24Å; M1-I95 PolarHBondContact N-O 2.81Å; M1-I95 PolarHBondContact O-N 3.08Å
2A98.3Very high97.3Very high9 Ų971.3 Ų71.37%0.07437%0.371CS..EExtended strand (participates in β ladder)trans-110.9143172.400000112.9V14 L35 I36 I92 L93A2-V14 HydrophobicContact CB-CB 3.99Å; A2-V14 HydrophobicContact CB-CG1 3.91Å; A2-V14 HydrophobicContact CB-CG2 4.31Å; A2-L35 HydrophobicContact CB-CD2 4.27Å; A2-I36 HydrophobicContact CB-CD1 3.94Å; A2-I92 HydrophobicContact CB-CD1 4.35Å; A2-L93 WeakPolarHBondContact CA-O 3.29Å
3I98.4Very high97.4Very high15 Ų1567.5 Ų67.58%0.07735%0.353CS..EExtended strand (participates in β ladder)trans-135154.9171.862.7163.4000110.8M1 M10 I92 L93 I95M1-I3 HydrophobicContact CE-CG2 4.48Å; I3-M10 HydrophobicContact CD1-CE 3.71Å; I3-M10 HydrophobicContact CD1-CG 4.45Å; I3-I92 CarbonylContact O-C 3.57Å; I3-I92 WeakPolarHBondContact O-CA 3.5Å; I3-I92 WeakPolarHBondContact O-CB 3.38Å; I3-L93 HydrophobicContact CG1-CB 4.02Å; I3-L93 PolarHBondContact N-O 2.85Å; I3-L93 PolarHBondContact O-N 3.29Å; I3-I95 HydrophobicContact CD1-CD1 3.63Å; I3-I95 HydrophobicContact CG1-CD1 3.88Å; I3-I95 HydrophobicContact CG1-CG1 4.47Å; I3-I95 HydrophobicContact CG2-CD1 4.26Å
4Y98.6Very high97.5Very high4 Ų463.1 Ų63.12%0.01633%0.33CS..EExtended strand (participates in β ladder)trans-71.1137.3169.8-69.1-68.5000110.7H9 E12 V14 G86 M87 R90 I92Y4-H9 HydrophobicContact CD2-CB 4.03Å; Y4-H9 WeakPolarHBondContact CD2-O 3.37Å; Y4-H9 HydrophobicContact CG-CB 3.89Å; Y4-E12 HydrophobicContact CD2-CB 3.98Å; Y4-E12 HydrophobicContact CE2-CB 3.89Å; Y4-V14 HydrophobicContact CD1-CG2 4.29Å; Y4-V14 HydrophobicContact CD2-CG2 3.78Å; Y4-V14 HydrophobicContact CE1-CG2 4.22Å; Y4-V14 HydrophobicContact CE2-CG2 3.73Å; Y4-V14 HydrophobicContact CG-CG2 4.07Å; Y4-G86 PolarHBondContact OH-O 3.13Å; Y4-M87 HydrophobicContact CE1-CG 4.4Å; Y4-R90 HydrophobicContact CD1-CB 3.69Å; Y4-R90 HydrophobicContact CE1-CB 3.78Å; Y4-R90 VanDerWaalsContact CZ-NH2 3.34Å; Y4-R90 PolarHBondContact OH-NH2 3.39Å; Y4-I92 HydrophobicContact CD1-CG2 3.68Å; Y4-I92 HydrophobicContact CE1-CG2 3.85Å
5K98.1Very high97.5Very high105 Ų10566.4 Ų66.446%0.45734%0.336SS..SBendtrans-71.7-34.9-178.9-177.5-179.7178.3-178.90112.6P91 L93 E112K5-P91 HydrophobicContact CB-CB 4.19Å; K5-P91 HydrophobicContact CB-CG 4.14Å; K5-P91 HydrophobicContact CD-CB 4.34Å; K5-P91 HydrophobicContact CD-CG 4.49Å; K5-P91 PolarHBondContact N-O 2.9Å; K5-L93 HydrophobicContact CB-CD2 4.43Å; K5-L93 HydrophobicContact CB-CG 4.03Å; K5-L93 HydrophobicContact CD-CD2 4.24Å; K5-L93 HydrophobicContact CG-CD1 4.35Å; K5-L93 HydrophobicContact CG-CD2 4.23Å; K5-L93 HydrophobicContact CG-CG 4.17Å; K5-E112 IonicContact NZ-OE1 3.87Å; K5-E112 IonicContact NZ-OE2 3.75Å; K5-E112 PolarHBondContact NZ-OE2 3.25Å
6Q97.6Very high97.5Very high75 Ų7562.5 Ų62.535%0.3532%0.316SS..SBendtrans-78.7132.4-177.6-68.1176.6-6.600110.7Q8 H9 M10 P91Q6-Q8 VanDerWaalsContact C-N 3.3Å; Q6-Q8 PolarHBondContact O-N 3.46Å; Q6-H9 PolarHBondContact O-N 2.62Å; Q6-M10 PolarHBondContact O-N 2.97Å; Q6-M10 VanDerWaalsContact O-N 3.15Å; Q6-P91 HydrophobicContact CG-CG 4.13Å
7S96.5Very high97.5Very high99 Ų9959.1 Ų59.169%0.69230%0.299SS*.G310 helixtrans-57.9-39.3-173.153.20000113.1H9 M10S7-H9 PolarHBondContact O-N 3.48Å; S7-H9 VanDerWaalsContact O-N 3.09Å; S7-M10 PolarHBondContact O-N 2.83Å
8Q97.2Very high97.5Very high120 Ų12058.7 Ų58.756%0.56130%0.302SS*.G310 helixtrans-63.8-14.7178.468.6-88.219.500114.3Q6Q6-Q8 VanDerWaalsContact C-N 3.3Å; Q6-Q8 PolarHBondContact O-N 3.46Å
9H96.6Very high97.4Very high47 Ų4763.1 Ų63.122%0.21832%0.32CS..G310 helixtrans-116.9-2.9179.7-59.8-49.5000112.8Y4 Q6 S7 T11 E12 R90Y4-H9 HydrophobicContact CD2-CB 4.03Å; Y4-H9 WeakPolarHBondContact CD2-O 3.37Å; Y4-H9 HydrophobicContact CG-CB 3.89Å; Q6-H9 PolarHBondContact O-N 2.62Å; S7-H9 PolarHBondContact O-N 3.48Å; S7-H9 VanDerWaalsContact O-N 3.09Å; H9-T11 PolarHBondContact O-N 3.04Å; H9-T11 VanDerWaalsContact O-N 3.15Å; H9-E12 WeakPolarHBondContact O-CB 3.47Å; H9-E12 PolarHBondContact O-N 3.36Å; H9-R90 VanDerWaalsContact CD2-CD 3.42Å; H9-R90 WeakPolarHBondContact CD2-CD 3.36Å; H9-R90 PolarHBondContact ND1-NH1 2.86Å
10M95.1Very high97.2Very high98 Ų9862 Ų6248%0.48331%0.314SS..THydrogen-bonded Turntrans-63.5-27-170-164.1-176.5-176.800113I3 Q6 S7 R54I3-M10 HydrophobicContact CD1-CE 3.71Å; I3-M10 HydrophobicContact CD1-CG 4.45Å; Q6-M10 PolarHBondContact O-N 2.97Å; Q6-M10 VanDerWaalsContact O-N 3.15Å; S7-M10 PolarHBondContact O-N 2.83Å; M10-R54 PolarHBondContact O-NH2 2.93Å
11T96.6Very high97Very high124 Ų12461.6 Ų61.676%0.76131%0.311SS*.THydrogen-bonded Turntrans-77.3-20.6176.4550000113.5H9H9-T11 PolarHBondContact O-N 3.04Å; H9-T11 VanDerWaalsContact O-N 3.15Å
12E97.9Very high96.8Very high91 Ų9167.6 Ų67.643%0.42533%0.33SS..SBendtrans-70.4145.9175.4-82.5-174.1-174.600111.6Y4 H9 R54 R90Y4-E12 HydrophobicContact CD2-CB 3.98Å; Y4-E12 HydrophobicContact CE2-CB 3.89Å; H9-E12 WeakPolarHBondContact O-CB 3.47Å; H9-E12 PolarHBondContact O-N 3.36Å; E12-R54 PolarHBondContact O-NH1 2.99Å; E12-R90 IonicContact OE1-NH1 3.1Å; E12-R90 IonicContact OE2-CZ 2.61Å; E12-R90 VanDerWaalsContact OE2-CZ 3.28Å; E12-R90 IonicContact OE2-NH1 2.81Å; E12-R90 PolarHBondContact OE2-NH1 2.93Å; E12-R90 IonicContact OE2-NH2 3.64Å; E12-R90 PolarHBondContact OE2-NH2 3.33Å
13V98.1Very high96.2Very high23 Ų2369.6 Ų69.614%0.13934%0.343CS..PPolyproline II helixtrans-80123.4174.1177.10000109.2R15 F53 R54V13-R15 PolarHBondContact O-N 3.14Å; V13-F53 VanDerWaalsContact CG1-O 3.28Å; V13-F53 WeakPolarHBondContact CG1-O 3.36Å; V13-F53 HydrophobicContact CG2-CB 4.15Å; V13-F53 WeakPolarHBondContact CG2-O 3.4Å; V13-R54 HydrophobicContact CG2-CG 4.36Å
14V98.4Very high94.9Very high6 Ų674.5 Ų74.54%0.03638%0.378CS..PPolyproline II helixtrans-73119.1171.5-178.20000109.2A2 Y4 L35 M87 I92A2-V14 HydrophobicContact CB-CB 3.99Å; A2-V14 HydrophobicContact CB-CG1 3.91Å; A2-V14 HydrophobicContact CB-CG2 4.31Å; Y4-V14 HydrophobicContact CD1-CG2 4.29Å; Y4-V14 HydrophobicContact CD2-CG2 3.78Å; Y4-V14 HydrophobicContact CE1-CG2 4.22Å; Y4-V14 HydrophobicContact CE2-CG2 3.73Å; Y4-V14 HydrophobicContact CG-CG2 4.07Å; V14-L35 HydrophobicContact CG1-CB 4.43Å; V14-L35 HydrophobicContact CG1-CD2 3.4Å; V14-M87 HydrophobicContact CG1-CG 4.44Å; V14-I92 HydrophobicContact CG1-CG2 4.24Å; V14-I92 HydrophobicContact CG2-CG2 4.12Å
15R97.6Very high93.8Very high112 Ų11278 Ų7842%0.42340%0.398SS..  trans-139.4165.1-179.360.1-177.365.5176.7-3.8111.7V13V13-R15 PolarHBondContact O-N 3.14Å
16R97.6Very high92.7Very high4 Ų476.4 Ų76.42%0.01540%0.399CS..  trans-61.5155.6171.6-71.8179.672.8-150.214.6110.4H20 E21 D25 P32 Q33 H34 M78R16-H20 HydrophobicContact CB-CB 4.4Å; R16-H20 PolarHBondContact NH1-O 2.98Å; R16-H20 PolarHBondContact NH2-O 2.89Å; R16-E21 HydrophobicContact CB-CB 4.35Å; R16-D25 IonicContact NH2-OD2 3.78Å; R16-P32 VanDerWaalsContact CD-O 3.23Å; R16-P32 WeakPolarHBondContact CD-O 3.08Å; R16-P32 PolarHBondContact NH1-O 3.37Å; R16-Q33 PolarHBondContact N-O 3.04Å; R16-H34 WeakPolarHBondContact CD-O 3.48Å; R16-H34 WeakPolarHBondContact CG-O 3.33Å; R16-M78 HydrophobicContact CG-CB 4.26Å; R16-M78 PolarHBondContact NE-O 3.07Å
17C97.8Very high91.6Very high4 Ų476.6 Ų76.63%0.02740%0.403CS..  trans-77.1162.8178.668.80000110.8H19 H20 E21 C79 C83 M84C17-H19 PolarHBondContact O-N 2.71Å; C17-H20 PolarHBondContact O-N 3.42Å; C17-H20 VanDerWaalsContact O-N 3.07Å; C17-H20 PolarHBondContact SG-ND1 3.1Å; C17-E21 PolarHBondContact O-N 2.84Å; C17-C79 PolarHBondContact N-SG 3.36Å; C17-C83 HydrophobicContact CB-CB 3.84Å; C17-M84 WeakPolarHBondContact CB-O 3.4Å
18P96.7Very high90.8Very high53 Ų5375.1 Ų75.134%0.34440%0.403SS..THydrogen-bonded Turntrans-56-26.6-179-28.735.9000114.8R22 G85P18-R22 VanDerWaalsContact O-CD 3.24Å; P18-R22 WeakPolarHBondContact O-CD 3.22Å; P18-R22 VanDerWaalsContact O-CG 3.26Å; P18-R22 WeakPolarHBondContact O-CG 3.45Å; P18-R22 PolarHBondContact O-NE 3.37Å; P18-G85 WeakPolarHBondContact CD-O 3.37Å
19H95.4Very high90.2Very high141 Ų14173.7 Ų73.765%0.65340%0.399SS*.THydrogen-bonded Turntrans-73.6-52176.4179.564.2000111.6C17 R22 C23C17-H19 PolarHBondContact O-N 2.71Å; H19-R22 PolarHBondContact O-N 3.45Å; H19-C23 PolarHBondContact O-N 2.85Å
20H94.9Very high90Very high41 Ų4171.6 Ų71.619%0.1939%0.39CS..G310 helixtrans-73.5-33.1-176.4-76.3133.9000112.8R16 C17 R22 C23 C79 C83R16-H20 HydrophobicContact CB-CB 4.4Å; R16-H20 PolarHBondContact NH1-O 2.98Å; R16-H20 PolarHBondContact NH2-O 2.89Å; C17-H20 PolarHBondContact O-N 3.42Å; C17-H20 VanDerWaalsContact O-N 3.07Å; C17-H20 PolarHBondContact SG-ND1 3.1Å; H20-R22 PolarHBondContact O-N 2.88Å; H20-C23 PolarHBondContact O-N 3.3Å; H20-C79 PolarHBondContact ND1-SG 2.78Å; H20-C83 VanDerWaalsContact CE1-SG 3.51Å
21E93.1Very high89.9Confident55 Ų5568.4 Ų68.426%0.25738%0.376SS..G310 helixtrans-66.2-21.8176.779.4-176.8-17800113.2R16 C17 P32R16-E21 HydrophobicContact CB-CB 4.35Å; C17-E21 PolarHBondContact O-N 2.84Å; E21-P32 WeakPolarHBondContact CA-O 3.23Å; E21-P32 WeakPolarHBondContact O-CB 3.38Å
22R91.6Very high89.8Confident194 Ų19464.9 Ų64.973%0.73236%0.355SS*.G310 helixtrans-96.2-11.3178.1-63.6175.7-167.1-179.60.3112.7P18 H19 H20P18-R22 VanDerWaalsContact O-CD 3.24Å; P18-R22 WeakPolarHBondContact O-CD 3.22Å; P18-R22 VanDerWaalsContact O-CG 3.26Å; P18-R22 WeakPolarHBondContact O-CG 3.45Å; P18-R22 PolarHBondContact O-NE 3.37Å; H19-R22 PolarHBondContact O-N 3.45Å; H20-R22 PolarHBondContact O-N 2.88Å
23C86.2Confident89.7Confident50 Ų5064.1 Ų64.134%0.33835%0.352SS..SBendtrans-77133.9177.9-1570000109.3H19 H20 D25H19-C23 PolarHBondContact O-N 2.85Å; H20-C23 PolarHBondContact O-N 3.3Å; C23-D25 WeakPolarHBondContact CB-OD2 3.48Å; C23-D25 PolarHBondContact O-N 3Å; C23-D25 VanDerWaalsContact SG-CG 3.54Å; C23-D25 PolarHBondContact SG-OD1 2.66Å; C23-D25 PolarHBondContact SG-OD2 3.28Å; C23-D25 VanDerWaalsContact SG-OD2 3.34Å
24S70.6Confident89.6Confident118 Ų11863.1 Ų63.183%0.82535%0.346SS*.  trans-76.141.9-176.6-48.90000112.9S26S24-S26 PolarHBondContact O-N 2.82Å
25D75.4Confident89.6Confident79 Ų7963.1 Ų63.142%0.42235%0.345SS..  trans-88.134.6-179.6-45.1-35000110.8R16 C23 R37R16-D25 IonicContact NH2-OD2 3.78Å; C23-D25 WeakPolarHBondContact CB-OD2 3.48Å; C23-D25 PolarHBondContact O-N 3Å; C23-D25 VanDerWaalsContact SG-CG 3.54Å; C23-D25 PolarHBondContact SG-OD1 2.66Å; C23-D25 PolarHBondContact SG-OD2 3.28Å; C23-D25 VanDerWaalsContact SG-OD2 3.34Å; D25-R37 PolarHBondContact O-NH1 3.05Å; D25-R37 PolarHBondContact O-NH2 2.81Å; D25-R37 VanDerWaalsContact O-NH2 3.16Å
26S74.9Confident89.6Confident70 Ų7058.3 Ų58.349%0.4933%0.328SS..  trans-80.8134.3-177.5-175.30000109.9S24 G28S24-S26 PolarHBondContact O-N 2.82Å; S26-G28 PolarHBondContact O-N 2.71Å; S26-G28 PolarHBondContact OG-N 2.95Å
27D74.9Confident89.5Confident80 Ų8058.6 Ų58.643%0.42833%0.329SS..  trans-81.55.2167.645.533000112L29 A30 R37D27-L29 PolarHBondContact O-N 2.77Å; D27-L29 PolarHBondContact OD1-N 3.15Å; D27-A30 WeakPolarHBondContact OD1-CB 3.49Å; D27-A30 PolarHBondContact OD1-N 2.83Å; D27-R37 IonicContact OD1-NH1 3.89Å; D27-R37 VanDerWaalsContact OD2-CD 3.29Å; D27-R37 WeakPolarHBondContact OD2-CD 3.45Å; D27-R37 IonicContact OD2-CZ 3.28Å; D27-R37 IonicContact OD2-NE 2.64Å; D27-R37 IonicContact OD2-NH1 3.02Å; D27-R37 PolarHBondContact OD2-NH1 2.67Å
28G79.9Confident89.4Confident67 Ų6759 Ų5969%0.69133%0.331SS*.SBendtrans81.5-9.3-177.600000114.5S26S26-G28 PolarHBondContact O-N 2.71Å; S26-G28 PolarHBondContact OG-N 2.95Å
29L85.4Confident89.2Confident91 Ų9161.9 Ų61.948%0.47634%0.34SS..SBendtrans-111.1-44.8-178.6-62.5176000111.9D27 L42 V44 Y46D27-L29 PolarHBondContact O-N 2.77Å; D27-L29 PolarHBondContact OD1-N 3.15Å; L29-L42 HydrophobicContact CD1-CD2 4.39Å; L29-V44 HydrophobicContact CD1-CG1 3.96Å; L29-Y46 HydrophobicContact CB-CE2 4.12Å; L29-Y46 WeakPolarHBondContact O-CD2 3.47Å
30A90.9Very high88.9Confident3 Ų359.1 Ų59.13%0.02535%0.35CS..SBendtrans-81.7128.9-174.200000111.9D27 R37 Y46D27-A30 WeakPolarHBondContact OD1-CB 3.49Å; D27-A30 PolarHBondContact OD1-N 2.83Å; A30-R37 VanDerWaalsContact CB-CD 3.49Å; A30-R37 HydrophobicContact CB-CG 3.77Å; A30-R37 VanDerWaalsContact CB-NE 3.33Å; A30-Y46 HydrophobicContact CB-CD1 4.32Å; A30-Y46 HydrophobicContact CB-CD2 4.28Å; A30-Y46 HydrophobicContact CB-CE1 3.74Å; A30-Y46 HydrophobicContact CB-CE2 3.71Å; A30-Y46 VanDerWaalsContact CB-CZ 3.41Å
31P93.7Very high88.7Confident31 Ų3158.7 Ų58.720%0.20135%0.349CS..  trans-59.6141.2170.1-20.431.1000110.6Q33 H34 Y46P31-Q33 PolarHBondContact O-N 3.18Å; P31-H34 PolarHBondContact O-N 3.19Å; P31-H34 VanDerWaalsContact O-N 3.13Å; P31-Y46 VanDerWaalsContact CD-CB 3.43Å
32P94.3Very high88.5Confident50 Ų5063.7 Ų63.733%0.32538%0.377SS..THydrogen-bonded Turntrans-66.6-11.7-172.425.6-34.2000114.1R16 E21R16-P32 VanDerWaalsContact CD-O 3.23Å; R16-P32 WeakPolarHBondContact CD-O 3.08Å; R16-P32 PolarHBondContact NH1-O 3.37Å; E21-P32 WeakPolarHBondContact CA-O 3.23Å; E21-P32 WeakPolarHBondContact O-CB 3.38Å
33Q95.5Very high88.7Confident75 Ų7561 Ų6135%0.3537%0.367SS..THydrogen-bonded Turntrans-88.7-17.6178.4-54.883.3-6.100113.5R16 P31 L35R16-Q33 PolarHBondContact N-O 3.04Å; P31-Q33 PolarHBondContact O-N 3.18Å; Q33-L35 PolarHBondContact O-N 3.48Å
34H97.3Very high89.1Confident2 Ų259.4 Ų59.41%0.00936%0.355CS..  trans-71.7126.6-174.3-81.3-126.3000111.4R16 P31 Y46 L47 D48 H55 S56R16-H34 WeakPolarHBondContact CD-O 3.48Å; R16-H34 WeakPolarHBondContact CG-O 3.33Å; P31-H34 PolarHBondContact O-N 3.19Å; P31-H34 VanDerWaalsContact O-N 3.13Å; H34-Y46 HydrophobicContact CB-CD1 4.43Å; H34-Y46 AromaticContact ND1-CD1 3.47Å; H34-Y46 WeakPolarHBondContact ND1-CD1 3.39Å; H34-L47 PolarHBondContact CE1-O 3.11Å; H34-D48 IonicContact CD2-OD1 3.61Å; H34-D48 IonicContact CE1-OD1 3.93Å; H34-D48 IonicContact NE2-OD1 3.85Å; H34-D48 PolarHBondContact NE2-OD1 2.89Å; H34-H55 AromaticContact CD2-CG 3.85Å; H34-H55 AromaticContact NE2-CD2 3.98Å; H34-H55 AromaticContact NE2-CG 3.79Å; H34-S56 PolarHBondContact CE1-O 3.16Å
35L97.7Very high90.3Very high5 Ų560.6 Ų60.63%0.02635%0.348CS..SBendtrans-72.8-41.4178.9175.764000112.2A2 V14 Q33 Y77 M78 C79 M87 I92A2-L35 HydrophobicContact CB-CD2 4.27Å; V14-L35 HydrophobicContact CG1-CB 4.43Å; V14-L35 HydrophobicContact CG1-CD2 3.4Å; Q33-L35 PolarHBondContact O-N 3.48Å; L35-Y77 HydrophobicContact CG-CD1 4.38Å; L35-Y77 WeakPolarHBondContact O-CA 3.46Å; L35-M78 PolarHBondContact O-N 2.8Å; L35-C79 HydrophobicContact CD1-CB 3.69Å; L35-M87 HydrophobicContact CD1-CE 3.92Å; L35-M87 HydrophobicContact CD2-CE 4.24Å; L35-M87 HydrophobicContact CD2-SD 4.07Å; L35-I92 HydrophobicContact CD2-CD1 3.59Å
36I97.6Very high91.4Very high12 Ų1258.8 Ų58.86%0.06234%0.335CS..EExtended strand (participates in β ladder)trans-103.6130.7-174.4-53.5172.8000108.3A2 V57 Y75 N76 Y77 T94A2-I36 HydrophobicContact CB-CD1 3.94Å; I36-V57 HydrophobicContact CB-CG1 4.32Å; I36-V57 HydrophobicContact CG2-CG1 3.96Å; I36-Y75 HydrophobicContact CG2-CD1 3.55Å; I36-Y75 HydrophobicContact CG2-CE1 4.25Å; I36-Y75 HydrophobicContact CG2-CG 4.25Å; I36-N76 WeakPolarHBondContact CA-O 3.43Å; I36-Y77 HydrophobicContact CD1-CE1 4.08Å; I36-Y77 HydrophobicContact CG1-CD1 4.07Å; I36-Y77 HydrophobicContact CG1-CE1 3.75Å; I36-T94 HydrophobicContact CD1-CG2 4Å
37R96.4Very high92.4Very high10 Ų1059.8 Ų59.84%0.03834%0.335CS..EExtended strand (participates in β ladder)trans-121.4158.3171.9-63.3-170.9-175.4179.58.9110.7D25 D27 A30 Y46 Y75 N76 M78D25-R37 PolarHBondContact O-NH1 3.05Å; D25-R37 PolarHBondContact O-NH2 2.81Å; D25-R37 VanDerWaalsContact O-NH2 3.16Å; D27-R37 IonicContact OD1-NH1 3.89Å; D27-R37 VanDerWaalsContact OD2-CD 3.29Å; D27-R37 WeakPolarHBondContact OD2-CD 3.45Å; D27-R37 IonicContact OD2-CZ 3.28Å; D27-R37 IonicContact OD2-NE 2.64Å; D27-R37 IonicContact OD2-NH1 3.02Å; D27-R37 PolarHBondContact OD2-NH1 2.67Å; A30-R37 VanDerWaalsContact CB-CD 3.49Å; A30-R37 HydrophobicContact CB-CG 3.77Å; A30-R37 VanDerWaalsContact CB-NE 3.33Å; R37-Y46 WeakPolarHBondContact CA-OH 3.39Å; R37-Y46 HydrophobicContact CB-CE1 4.46Å; R37-Y46 WeakPolarHBondContact CB-OH 3.3Å; R37-Y46 HydrophobicContact CG-CE1 4.22Å; R37-Y75 CarbonylContact O-C 3.48Å; R37-Y75 VanDerWaalsContact O-CA 3.3Å; R37-Y75 WeakPolarHBondContact O-CA 3.11Å; R37-N76 HydrophobicContact CB-CB 4.3Å; R37-N76 PolarHBondContact N-O 3.48Å; R37-N76 PolarHBondContact O-N 3.36Å; R37-M78 HydrophobicContact CB-CG 4.4Å; R37-M78 HydrophobicContact CB-SD 4.47Å; R37-M78 HydrophobicContact CG-CG 3.66Å; R37-M78 HydrophobicContact CG-SD 4.22Å
38V95.6Very high93.5Very high12 Ų1260 Ų607%0.07334%0.335CS..EExtended strand (participates in β ladder)trans-109.3132.6170.5177.80000109.3N41 V44 Y46 V57 V59 I73 H74 Y75V38-N41 HydrophobicContact CG1-CB 4.04Å; V38-V44 HydrophobicContact CB-CG2 3.95Å; V38-V44 HydrophobicContact CG2-CG2 4.25Å; V38-Y46 PolarHBondContact N-OH 2.89Å; V38-V57 HydrophobicContact CB-CG2 4.41Å; V38-V57 HydrophobicContact CG2-CG1 4.1Å; V38-V57 HydrophobicContact CG2-CG2 3.71Å; V38-V59 HydrophobicContact CB-CG1 4.29Å; V38-V59 HydrophobicContact CG1-CG1 3.99Å; V38-V59 HydrophobicContact CG2-CG1 4.11Å; V38-I73 HydrophobicContact CG1-CG2 3.93Å; V38-I73 HydrophobicContact CG2-CG2 4.17Å; V38-H74 WeakPolarHBondContact CA-O 3.32Å; V38-Y75 HydrophobicContact CG2-CD1 3.77Å; V38-Y75 HydrophobicContact CG2-CE1 3.59Å
39E92.4Very high94.3Very high113 Ų11359.4 Ų59.453%0.52832%0.317SS..EExtended strand (participates in β ladder)trans-99.8143.3177.2-175.7171.4178.600111.3N41 H74 N76E39-N41 VanDerWaalsContact C-N 3.3Å; E39-N41 PolarHBondContact O-N 3.13Å; E39-H74 HydrophobicContact CB-CB 4.15Å; E39-H74 PolarHBondContact N-O 2.96Å; E39-N76 PolarHBondContact OE2-ND2 3.02Å
40G88.6Confident94.7Very high84 Ų8465.8 Ų65.887%0.86634%0.335SS*.SBendtrans76.49.1172.700000115.6
41N89.8Confident95Very high32 Ų3272.4 Ų72.417%0.17137%0.369CS..  trans-126.5114.1176.5-160.9-41000111.5V38 E39 R43 V44 V59 E62V38-N41 HydrophobicContact CG1-CB 4.04Å; E39-N41 VanDerWaalsContact C-N 3.3Å; E39-N41 PolarHBondContact O-N 3.13Å; N41-R43 VanDerWaalsContact C-N 3.32Å; N41-R43 WeakPolarHBondContact OD1-CA 3.45Å; N41-R43 WeakPolarHBondContact OD1-CB 3.47Å; N41-R43 PolarHBondContact OD1-N 3.36Å; N41-V44 WeakPolarHBondContact O-CB 3.29Å; N41-V44 WeakPolarHBondContact O-CG1 3.34Å; N41-V59 HydrophobicContact CB-CG1 4.36Å; N41-E62 PolarHBondContact ND2-OE1 3.22Å
42L90.4Very high95.1Very high159 Ų15974.2 Ų74.283%0.83238%0.38SS*.THydrogen-bonded Turntrans-79.8-13178.8-64.1178.2000113.6L29 V44L29-L42 HydrophobicContact CD1-CD2 4.39Å; L42-V44 PolarHBondContact O-N 2.9Å
43R94.2Very high95.3Very high138 Ų13878 Ų7852%0.52139%0.392SS..THydrogen-bonded Turntrans-90.516.7176.4-56.7-174.6-66.2-179-1.4112.1N41 P60 E62N41-R43 VanDerWaalsContact C-N 3.32Å; N41-R43 WeakPolarHBondContact OD1-CA 3.45Å; N41-R43 WeakPolarHBondContact OD1-CB 3.47Å; N41-R43 PolarHBondContact OD1-N 3.36Å; R43-P60 HydrophobicContact CB-CG 3.87Å; R43-P60 WeakPolarHBondContact O-CD 3.14Å; R43-E62 IonicContact CZ-OE1 3.67Å; R43-E62 IonicContact NE-OE1 3.96Å; R43-E62 VanDerWaalsContact NH2-CG 3.32Å; R43-E62 IonicContact NH2-OE1 2.62Å; R43-E62 PolarHBondContact NH2-OE1 2.73Å
44V95.9Very high95.4Very high16 Ų1676.9 Ų76.910%0.09738%0.384CS..  trans-70.4134.9176.665.50000110.4L29 V38 N41 L42 Y46 V57 V58 V59L29-V44 HydrophobicContact CD1-CG1 3.96Å; V38-V44 HydrophobicContact CB-CG2 3.95Å; V38-V44 HydrophobicContact CG2-CG2 4.25Å; N41-V44 WeakPolarHBondContact O-CB 3.29Å; N41-V44 WeakPolarHBondContact O-CG1 3.34Å; L42-V44 PolarHBondContact O-N 2.9Å; V44-Y46 HydrophobicContact CB-CE2 4.46Å; V44-Y46 HydrophobicContact CG1-CE2 3.81Å; V44-Y46 HydrophobicContact CG2-CD2 4.3Å; V44-Y46 HydrophobicContact CG2-CE2 3.76Å; V44-V57 HydrophobicContact CG2-CG2 3.19Å; V44-V58 WeakPolarHBondContact CA-O 3.38Å; V44-V59 HydrophobicContact CB-CG1 4.03Å; V44-V59 HydrophobicContact CG2-CG1 4.01Å
45E96.2Very high95.4Very high144 Ų14478.1 Ų78.167%0.67339%0.39SS*.EExtended strand (participates in β ladder)trans-118.5128.2173.6-66.5-175.3-174.100109.7V57 V58E45-V57 CarbonylContact O-C 3.59Å; E45-V57 WeakPolarHBondContact O-CA 3.39Å; E45-V58 PolarHBondContact N-O 3.2Å; E45-V58 PolarHBondContact O-N 2.84Å
46Y97Very high95.4Very high41 Ų4179.2 Ų79.216%0.16140%0.398CS..EExtended strand (participates in β ladder)trans-101.6126.1175.4-68.3-86.2000109.2L29 A30 P31 H34 R37 V38 V44 V57L29-Y46 HydrophobicContact CB-CE2 4.12Å; L29-Y46 WeakPolarHBondContact O-CD2 3.47Å; A30-Y46 HydrophobicContact CB-CD1 4.32Å; A30-Y46 HydrophobicContact CB-CD2 4.28Å; A30-Y46 HydrophobicContact CB-CE1 3.74Å; A30-Y46 HydrophobicContact CB-CE2 3.71Å; A30-Y46 VanDerWaalsContact CB-CZ 3.41Å; P31-Y46 VanDerWaalsContact CD-CB 3.43Å; H34-Y46 HydrophobicContact CB-CD1 4.43Å; H34-Y46 AromaticContact ND1-CD1 3.47Å; H34-Y46 WeakPolarHBondContact ND1-CD1 3.39Å; R37-Y46 WeakPolarHBondContact CA-OH 3.39Å; R37-Y46 HydrophobicContact CB-CE1 4.46Å; R37-Y46 WeakPolarHBondContact CB-OH 3.3Å; R37-Y46 HydrophobicContact CG-CE1 4.22Å; V38-Y46 PolarHBondContact N-OH 2.89Å; V44-Y46 HydrophobicContact CB-CE2 4.46Å; V44-Y46 HydrophobicContact CG1-CE2 3.81Å; V44-Y46 HydrophobicContact CG2-CD2 4.3Å; V44-Y46 HydrophobicContact CG2-CE2 3.76Å; Y46-V57 HydrophobicContact CD1-CB 3.92Å; Y46-V57 HydrophobicContact CD1-CG2 3.82Å; Y46-V57 HydrophobicContact CE1-CB 3.91Å; Y46-V57 HydrophobicContact CE1-CG2 3.55Å; Y46-V57 HydrophobicContact CG-CG2 4.43Å
47L96.8Very high95.4Very high91 Ų9179.5 Ų79.548%0.47640%0.4SS..EExtended strand (participates in β ladder)trans-119.2132.4-174.9-177.967.2000111.4H34 H55 S56H34-L47 PolarHBondContact CE1-O 3.11Å; L47-H55 WeakPolarHBondContact O-CA 3.49Å; L47-S56 PolarHBondContact N-O 3.1Å; L47-S56 PolarHBondContact O-N 3.42Å
48D97.3Very high95.5Very high83 Ų8382.1 Ų82.144%0.44442%0.417SS..EExtended strand (participates in β ladder)trans-104.3107165-66.4-27.7000108.4H34 R50 H55H34-D48 IonicContact CD2-OD1 3.61Å; H34-D48 IonicContact CE1-OD1 3.93Å; H34-D48 IonicContact NE2-OD1 3.85Å; H34-D48 PolarHBondContact NE2-OD1 2.89Å; D48-R50 PolarHBondContact O-N 3.17Å; D48-H55 IonicContact OD1-CD2 3.75Å; D48-H55 PolarHBondContact OD1-CD2 2.91Å; D48-H55 IonicContact OD1-CG 2.96Å; D48-H55 IonicContact OD1-NE2 3.71Å
49D96.6Very high95.5Very high56 Ų5682.8 Ų82.830%0.29942%0.421SS..  trans-65.5125.1-179.3-177.5-82.4000110.7N51 T52 F53 R54D49-N51 VanDerWaalsContact C-N 3.27Å; D49-N51 PolarHBondContact O-N 3.22Å; D49-N51 PolarHBondContact OD1-N 2.85Å; D49-T52 WeakPolarHBondContact CB-OG1 3.44Å; D49-T52 WeakPolarHBondContact OD1-CB 3.27Å; D49-T52 PolarHBondContact OD1-N 3.43Å; D49-T52 PolarHBondContact OD1-OG1 3.22Å; D49-F53 WeakPolarHBondContact O-CA 3.28Å; D49-F53 PolarHBondContact O-N 3.33Å; D49-R54 PolarHBondContact N-O 2.91Å
50R95.3Very high95.7Very high225 Ų22580.2 Ų80.285%0.84941%0.414SS*.THydrogen-bonded Turntrans-70.7-19.9-172.9-64.7-175.8179.1-168.70.6114.3D48D48-R50 PolarHBondContact O-N 3.17Å
51N96.4Very high96Very high141 Ų14182.9 Ų82.975%0.75440%0.399SS*.THydrogen-bonded Turntrans-99.7-42.6-174.8-62.2-43.4000111.5D49D49-N51 VanDerWaalsContact C-N 3.27Å; D49-N51 PolarHBondContact O-N 3.22Å; D49-N51 PolarHBondContact OD1-N 2.85Å
52T96.2Very high96.2Very high70 Ų7084.7 Ų84.743%0.42941%0.407SS..THydrogen-bonded Turntrans-101.8-13.4-174.767.80000112.9D49 R54D49-T52 WeakPolarHBondContact CB-OG1 3.44Å; D49-T52 WeakPolarHBondContact OD1-CB 3.27Å; D49-T52 PolarHBondContact OD1-N 3.43Å; D49-T52 PolarHBondContact OD1-OG1 3.22Å; T52-R54 PolarHBondContact O-N 3.27Å; T52-R54 VanDerWaalsContact O-N 3.11Å; T52-R54 PolarHBondContact OG1-N 3.41Å
53F97.5Very high96.2Very high130 Ų13081.7 Ų81.757%0.5740%0.397SS*.  trans58.717.2-175.5-48.5-69.8000113.8V13 D49V13-F53 VanDerWaalsContact CG1-O 3.28Å; V13-F53 WeakPolarHBondContact CG1-O 3.36Å; V13-F53 HydrophobicContact CG2-CB 4.15Å; V13-F53 WeakPolarHBondContact CG2-O 3.4Å; D49-F53 WeakPolarHBondContact O-CA 3.28Å; D49-F53 PolarHBondContact O-N 3.33Å
54R98.1Very high96.2Very high50 Ų5077.6 Ų77.619%0.18939%0.388CS..  trans-79143179.4-66.8-172.3-176.7-75.80.3110M1 M10 E12 V13 D49 T52M1-R54 HydrophobicContact SD-CB 4.03Å; M1-R54 HydrophobicContact SD-CG 4.49Å; M10-R54 PolarHBondContact O-NH2 2.93Å; E12-R54 PolarHBondContact O-NH1 2.99Å; V13-R54 HydrophobicContact CG2-CG 4.36Å; D49-R54 PolarHBondContact N-O 2.91Å; T52-R54 PolarHBondContact O-N 3.27Å; T52-R54 VanDerWaalsContact O-N 3.11Å; T52-R54 PolarHBondContact OG1-N 3.41Å
55H98.3Very high96.1Very high29 Ų2984.5 Ų84.513%0.13442%0.419CS..EExtended strand (participates in β ladder)trans-93.2130.9177.1-53.4156.7000109.4H34 L47 D48H34-H55 AromaticContact CD2-CG 3.85Å; H34-H55 AromaticContact NE2-CD2 3.98Å; H34-H55 AromaticContact NE2-CG 3.79Å; L47-H55 WeakPolarHBondContact O-CA 3.49Å; D48-H55 IonicContact OD1-CD2 3.75Å; D48-H55 PolarHBondContact OD1-CD2 2.91Å; D48-H55 IonicContact OD1-CG 2.96Å; D48-H55 IonicContact OD1-NE2 3.71Å
56S97.9Very high96Very high27 Ų2785.2 Ų85.219%0.18943%0.433CS..EExtended strand (participates in β ladder)trans-133.4159.9170.956.80000110.9H34 L47H34-S56 PolarHBondContact CE1-O 3.16Å; L47-S56 PolarHBondContact N-O 3.1Å; L47-S56 PolarHBondContact O-N 3.42Å
57V97.6Very high95.9Very high18 Ų1887.4 Ų87.411%0.10947%0.468CS..EExtended strand (participates in β ladder)trans-128133.7172.960.80000107I36 V38 V44 E45 Y46 Y75I36-V57 HydrophobicContact CB-CG1 4.32Å; I36-V57 HydrophobicContact CG2-CG1 3.96Å; V38-V57 HydrophobicContact CB-CG2 4.41Å; V38-V57 HydrophobicContact CG2-CG1 4.1Å; V38-V57 HydrophobicContact CG2-CG2 3.71Å; V44-V57 HydrophobicContact CG2-CG2 3.19Å; E45-V57 CarbonylContact O-C 3.59Å; E45-V57 WeakPolarHBondContact O-CA 3.39Å; Y46-V57 HydrophobicContact CD1-CB 3.92Å; Y46-V57 HydrophobicContact CD1-CG2 3.82Å; Y46-V57 HydrophobicContact CE1-CB 3.91Å; Y46-V57 HydrophobicContact CE1-CG2 3.55Å; Y46-V57 HydrophobicContact CG-CG2 4.43Å; V57-Y75 HydrophobicContact CG1-CE1 4.25Å
58V96.9Very high95.7Very high65 Ų6585.4 Ų85.439%0.39446%0.462SS..EExtended strand (participates in β ladder)trans-126.1141-174.6-1780000108.4V44 E45V44-V58 WeakPolarHBondContact CA-O 3.38Å; E45-V58 PolarHBondContact N-O 3.2Å; E45-V58 PolarHBondContact O-N 2.84Å
59V96.8Very high95.6Very high27 Ų2789.5 Ų89.516%0.16448%0.483CS..  trans-133147.5171.6-69.60000109.5V38 N41 V44 Y61 I73V38-V59 HydrophobicContact CB-CG1 4.29Å; V38-V59 HydrophobicContact CG1-CG1 3.99Å; V38-V59 HydrophobicContact CG2-CG1 4.11Å; N41-V59 HydrophobicContact CB-CG1 4.36Å; V44-V59 HydrophobicContact CB-CG1 4.03Å; V44-V59 HydrophobicContact CG2-CG1 4.01Å; V59-Y61 PolarHBondContact O-N 2.83Å; V59-I73 HydrophobicContact CG2-CD1 3.71Å; V59-I73 HydrophobicContact CG2-CG1 4.34Å; V59-I73 HydrophobicContact CG2-CG2 4.44Å
60P96.3Very high95.3Very high58 Ų5889.9 Ų89.938%0.37749%0.49SS..  trans-58138.6172-23.333.5000110.9R43 E62R43-P60 HydrophobicContact CB-CG 3.87Å; R43-P60 WeakPolarHBondContact O-CD 3.14Å; P60-E62 PolarHBondContact O-N 2.82Å
61Y94.5Very high95.2Very high140 Ų14081.9 Ų81.955%0.54947%0.466SS..  trans-66.3126.5170.2174.4-94.2000110.1V59 L98V59-Y61 PolarHBondContact O-N 2.83Å; Y61-L98 HydrophobicContact CD2-CD1 4.27Å
62E93.5Very high95.1Very high71 Ų7179.8 Ų79.833%0.33246%0.459SS..  trans-112.6133.7174.4-65.8175.7-154.400108.7N41 R43 P60 T71N41-E62 PolarHBondContact ND2-OE1 3.22Å; R43-E62 IonicContact CZ-OE1 3.67Å; R43-E62 IonicContact NE-OE1 3.96Å; R43-E62 VanDerWaalsContact NH2-CG 3.32Å; R43-E62 IonicContact NH2-OE1 2.62Å; R43-E62 PolarHBondContact NH2-OE1 2.73Å; P60-E62 PolarHBondContact O-N 2.82Å; E62-T71 HydrophobicContact CB-CG2 4.37Å; E62-T71 WeakPolarHBondContact O-CB 3.4Å; E62-T71 VanDerWaalsContact O-CG2 3.3Å; E62-T71 WeakPolarHBondContact O-CG2 3.4Å; E62-T71 PolarHBondContact O-OG1 2.98Å
63P92Very high95Very high96 Ų9679.7 Ų79.762%0.62346%0.455SS*.PPolyproline II helixtrans-63.7155.2174.228.8-34.1000110.5
64P94.4Very high94.9Very high51 Ų5179 Ų7933%0.33145%0.453SS..PPolyproline II helixtrans-54.4142176.6-2634.8000112.2S68P64-S68 VanDerWaalsContact CB-O 3.27Å; P64-S68 WeakPolarHBondContact CB-O 3.24Å
65E91.9Very high94.8Very high161 Ų16179.6 Ų79.675%0.75246%0.456SS*.PPolyproline II helixtrans-64.5157.9174.2-63.2-176.9-176.300111.3G67 S68E65-G67 PolarHBondContact O-N 2.91Å; E65-G67 VanDerWaalsContact O-N 3.1Å; E65-S68 WeakPolarHBondContact O-CB 3.26Å; E65-S68 PolarHBondContact O-N 3.05Å
66V94.8Very high94.7Very high160 Ų16081.2 Ų81.297%0.9747%0.466SS*.THydrogen-bonded Turntrans-58.3119.8178.51800000109.7
67G94.2Very high94.7Very high87 Ų8782.3 Ų82.390%0.89747%0.466SS*.THydrogen-bonded Turntrans93.13.4-176.900000114.7E65E65-G67 PolarHBondContact O-N 2.91Å; E65-G67 VanDerWaalsContact O-N 3.1Å
68S93.6Very high94.7Very high49 Ų4983.6 Ų83.634%0.34347%0.471SS..  trans-112.7143.9170.3-173.10000111.3P64 E65 C70P64-S68 VanDerWaalsContact CB-O 3.27Å; P64-S68 WeakPolarHBondContact CB-O 3.24Å; E65-S68 WeakPolarHBondContact O-CB 3.26Å; E65-S68 PolarHBondContact O-N 3.05Å; S68-C70 PolarHBondContact OG-N 2.86Å; S68-C70 PolarHBondContact OG-O 2.85Å
69D94.6Very high94.7Very high168 Ų16880.7 Ų80.790%0.89845%0.454SS*.SBendtrans-91.1-6.7172.6-61.8-37.7000112.3
70C91.3Very high94.8Very high65 Ų6582.6 Ų82.644%0.43946%0.463SS..SBendtrans-143.3160.3-176.267.20000113.7S68S68-C70 PolarHBondContact OG-N 2.86Å; S68-C70 PolarHBondContact OG-O 2.85Å
71T92.8Very high94.8Very high57 Ų5780.2 Ų80.235%0.3545%0.447SS..  trans-99.3134172.2-52.80000109E62E62-T71 HydrophobicContact CB-CG2 4.37Å; E62-T71 WeakPolarHBondContact O-CB 3.4Å; E62-T71 VanDerWaalsContact O-CG2 3.3Å; E62-T71 WeakPolarHBondContact O-CG2 3.4Å; E62-T71 PolarHBondContact O-OG1 2.98Å
72T93.5Very high95Very high97 Ų9776.1 Ų76.160%0.59544%0.44SS*.  trans-109.1134.4-179.6-60.30000110.5
73I95.1Very high95.2Very high68 Ų6873.6 Ų73.635%0.34943%0.43SS..  trans-118.8125.3173.6-58.1169.1000108.3V38 V59 Y75V38-I73 HydrophobicContact CG1-CG2 3.93Å; V38-I73 HydrophobicContact CG2-CG2 4.17Å; V59-I73 HydrophobicContact CG2-CD1 3.71Å; V59-I73 HydrophobicContact CG2-CG1 4.34Å; V59-I73 HydrophobicContact CG2-CG2 4.44Å; I73-Y75 HydrophobicContact CB-CE2 3.91Å; I73-Y75 HydrophobicContact CG2-CD1 4.36Å; I73-Y75 HydrophobicContact CG2-CD2 4.19Å; I73-Y75 HydrophobicContact CG2-CE1 3.89Å; I73-Y75 HydrophobicContact CG2-CE2 3.69Å
74H95.1Very high95.5Very high115 Ų11575.6 Ų75.653%0.53243%0.432SS..EExtended strand (participates in β ladder)trans-89108.8179.5-59.8129.8000110.7V38 E39V38-H74 WeakPolarHBondContact CA-O 3.32Å; E39-H74 HydrophobicContact CB-CB 4.15Å; E39-H74 PolarHBondContact N-O 2.96Å
75Y96.8Very high95.5Very high63 Ų6375.9 Ų75.925%0.24745%0.445CS..EExtended strand (participates in β ladder)trans-99.5134.7178.2-68.1-71.4000112.1I36 R37 V38 V57 I73 I96I36-Y75 HydrophobicContact CG2-CD1 3.55Å; I36-Y75 HydrophobicContact CG2-CE1 4.25Å; I36-Y75 HydrophobicContact CG2-CG 4.25Å; R37-Y75 CarbonylContact O-C 3.48Å; R37-Y75 VanDerWaalsContact O-CA 3.3Å; R37-Y75 WeakPolarHBondContact O-CA 3.11Å; V38-Y75 HydrophobicContact CG2-CD1 3.77Å; V38-Y75 HydrophobicContact CG2-CE1 3.59Å; V57-Y75 HydrophobicContact CG1-CE1 4.25Å; I73-Y75 HydrophobicContact CB-CE2 3.91Å; I73-Y75 HydrophobicContact CG2-CD1 4.36Å; I73-Y75 HydrophobicContact CG2-CD2 4.19Å; I73-Y75 HydrophobicContact CG2-CE1 3.89Å; I73-Y75 HydrophobicContact CG2-CE2 3.69Å; Y75-I96 HydrophobicContact CE2-CD1 4.12Å
76N96.3Very high95.7Very high63 Ų6368.4 Ų68.434%0.33741%0.41SS..EExtended strand (participates in β ladder)trans-110.4129.3172.7-74-25.6000110.9I36 R37 E39 M78I36-N76 WeakPolarHBondContact CA-O 3.43Å; R37-N76 HydrophobicContact CB-CB 4.3Å; R37-N76 PolarHBondContact N-O 3.48Å; R37-N76 PolarHBondContact O-N 3.36Å; E39-N76 PolarHBondContact OE2-ND2 3.02Å; N76-M78 HydrophobicContact CB-SD 3.76Å
77Y97.8Very high95.9Very high49 Ų4960.8 Ų60.819%0.19236%0.364CS..EExtended strand (participates in β ladder)trans-102.7113.8177.2-68-96.3000110.7L35 I36 C79 T94 V113 V115L35-Y77 HydrophobicContact CG-CD1 4.38Å; L35-Y77 WeakPolarHBondContact O-CA 3.46Å; I36-Y77 HydrophobicContact CD1-CE1 4.08Å; I36-Y77 HydrophobicContact CG1-CD1 4.07Å; I36-Y77 HydrophobicContact CG1-CE1 3.75Å; Y77-C79 VanDerWaalsContact C-N 3.32Å; Y77-C79 PolarHBondContact O-N 2.82Å; Y77-T94 WeakPolarHBondContact CE1-OG1 3.23Å; Y77-T94 PolarHBondContact OH-OG1 3.32Å; Y77-V113 HydrophobicContact CD1-CG1 3.95Å; Y77-V113 HydrophobicContact CD2-CG1 4.37Å; Y77-V113 HydrophobicContact CE1-CB 4.23Å; Y77-V113 HydrophobicContact CE1-CG1 3.75Å; Y77-V113 HydrophobicContact CE1-CG2 4.02Å; Y77-V113 HydrophobicContact CE2-CG1 4.2Å; Y77-V113 HydrophobicContact CG-CG1 4.26Å; Y77-V115 VanDerWaalsContact CB-CG2 3.47Å; Y77-V115 HydrophobicContact CD1-CG2 4.27Å; Y77-V115 HydrophobicContact CG-CG2 3.96Å
78M96.6Very high96.1Very high46 Ų4659.9 Ų59.923%0.22734%0.339CS..  trans-93.318.8-161.2-53.8-50.1-66.600114.7R16 L35 R37 N76R16-M78 HydrophobicContact CG-CB 4.26Å; R16-M78 PolarHBondContact NE-O 3.07Å; L35-M78 PolarHBondContact O-N 2.8Å; R37-M78 HydrophobicContact CB-CG 4.4Å; R37-M78 HydrophobicContact CB-SD 4.47Å; R37-M78 HydrophobicContact CG-CG 3.66Å; R37-M78 HydrophobicContact CG-SD 4.22Å; N76-M78 HydrophobicContact CB-SD 3.76Å
79C97.1Very high96.3Very high4 Ų466.6 Ų66.63%0.02736%0.357CS..SBendtrans-151.3143.3173.5-94.40000110.2C17 H20 L35 Y77 M87 V115C17-C79 PolarHBondContact N-SG 3.36Å; H20-C79 PolarHBondContact ND1-SG 2.78Å; L35-C79 HydrophobicContact CD1-CB 3.69Å; Y77-C79 VanDerWaalsContact C-N 3.32Å; Y77-C79 PolarHBondContact O-N 2.82Å; C79-M87 HydrophobicContact CB-CE 3.87Å; C79-M87 WeakPolarHBondContact O-CE 3.41Å; C79-V115 VanDerWaalsContact O-CB 3.27Å; C79-V115 WeakPolarHBondContact O-CB 3.27Å; C79-V115 VanDerWaalsContact O-CG1 3.3Å; C79-V115 WeakPolarHBondContact O-CG1 3.49Å; C79-V115 WeakPolarHBondContact O-CG2 3.3Å
80N97.9Very high96.4Very high67 Ų6760.5 Ų60.536%0.35832%0.321SS..  trans-66.8145.8164.7-70.4-49000110.8S82 C83 M87N80-S82 PolarHBondContact O-N 3.2Å; N80-S82 VanDerWaalsContact O-N 3.1Å; N80-C83 VanDerWaalsContact O-CB 3.31Å; N80-C83 WeakPolarHBondContact O-CB 3.49Å; N80-C83 PolarHBondContact O-N 2.87Å; N80-C83 PolarHBondContact O-SG 3.05Å; N80-C83 VanDerWaalsContact O-SG 3.39Å; N80-M87 WeakPolarHBondContact O-CE 3.35Å
81S97.9Very high96.7Very high7 Ų758.9 Ų58.95%0.04931%0.31CS..THydrogen-bonded Turntrans-58.4-27.3175.7-64.40000112.1M87 R89 V115S81-M87 WeakPolarHBondContact O-CB 3.3Å; S81-R89 VanDerWaalsContact O-CA 3.27Å; S81-R89 WeakPolarHBondContact O-CA 3.46Å; S81-R89 PolarHBondContact O-N 2.92Å; S81-V115 PolarHBondContact N-O 2.99Å; S81-V115 PolarHBondContact OG-N 3.39Å; S81-V115 PolarHBondContact OG-O 2.94Å
82S97.9Very high97Very high55 Ų5556.1 Ų56.139%0.38529%0.293SS..THydrogen-bonded Turntrans-81.7-3.1177.957.40000115.3N80 M84N80-S82 PolarHBondContact O-N 3.2Å; N80-S82 VanDerWaalsContact O-N 3.1Å; S82-M84 PolarHBondContact O-N 2.97Å; S82-M84 VanDerWaalsContact O-N 3.15Å
83C97.9Very high97.3Very high18 Ų1853.4 Ų53.412%0.12228%0.275CS..  trans-60118.8-177.4-77.20000112C17 H20 N80 G86 N88C17-C83 HydrophobicContact CB-CB 3.84Å; H20-C83 VanDerWaalsContact CE1-SG 3.51Å; N80-C83 VanDerWaalsContact O-CB 3.31Å; N80-C83 WeakPolarHBondContact O-CB 3.49Å; N80-C83 PolarHBondContact O-N 2.87Å; N80-C83 PolarHBondContact O-SG 3.05Å; N80-C83 VanDerWaalsContact O-SG 3.39Å; C83-G86 PolarHBondContact O-N 3.35Å; C83-N88 WeakPolarHBondContact O-CA 3.41Å; C83-N88 PolarHBondContact O-N 3.32Å
84M97.5Very high97.4Very high138 Ų13850.2 Ų50.268%0.6826%0.258SS*.THydrogen-bonded Turntrans-62.7139.1175.6-64.1-63.3-61.600110.7C17 S82 G86 N88C17-M84 WeakPolarHBondContact CB-O 3.4Å; S82-M84 PolarHBondContact O-N 2.97Å; S82-M84 VanDerWaalsContact O-N 3.15Å; M84-G86 PolarHBondContact O-N 2.72Å; M84-N88 PolarHBondContact SD-OD1 2.85Å
85G95.5Very high97.6Very high57 Ų5745.6 Ų45.659%0.58824%0.237SC*.THydrogen-bonded Turntrans72.50.5-178.100000115.4P18P18-G85 WeakPolarHBondContact CD-O 3.37Å
86G96.5Very high97.6Very high3 Ų344.9 Ų44.93%0.03124%0.237CC..THydrogen-bonded Turntrans-116.6-114169.800000110.8Y4 C83 M84 N88 R90Y4-G86 PolarHBondContact OH-O 3.13Å; C83-G86 PolarHBondContact O-N 3.35Å; M84-G86 PolarHBondContact O-N 2.72Å; G86-N88 VanDerWaalsContact C-N 3.29Å; G86-N88 PolarHBondContact O-N 3.34Å; G86-R90 PolarHBondContact O-NH2 3.07Å; G86-R90 VanDerWaalsContact O-NH2 3.16Å
87M97.9Very high97.7Very high0 Ų044.7 Ų44.70%024%0.238CC..THydrogen-bonded Turntrans-60.4-36.5174-74.4-172.6-83.200113.1Y4 V14 L35 C79 N80 S81 R89 R90 I92 V115Y4-M87 HydrophobicContact CE1-CG 4.4Å; V14-M87 HydrophobicContact CG1-CG 4.44Å; L35-M87 HydrophobicContact CD1-CE 3.92Å; L35-M87 HydrophobicContact CD2-CE 4.24Å; L35-M87 HydrophobicContact CD2-SD 4.07Å; C79-M87 HydrophobicContact CB-CE 3.87Å; C79-M87 WeakPolarHBondContact O-CE 3.41Å; N80-M87 WeakPolarHBondContact O-CE 3.35Å; S81-M87 WeakPolarHBondContact O-CB 3.3Å; M87-R89 VanDerWaalsContact C-N 3.34Å; M87-R89 PolarHBondContact O-N 3.01Å; M87-R90 VanDerWaalsContact O-CB 3.25Å; M87-R90 WeakPolarHBondContact O-CB 3.12Å; M87-R90 WeakPolarHBondContact O-CG 3.3Å; M87-R90 PolarHBondContact O-N 3.34Å; M87-R90 PolarHBondContact O-NE 3.27Å; M87-I92 HydrophobicContact CG-CG2 4.2Å; M87-I92 HydrophobicContact SD-CD1 3.74Å; M87-I92 HydrophobicContact SD-CG1 4.16Å; M87-I92 HydrophobicContact SD-CG2 3.95Å; M87-V115 HydrophobicContact CE-CG2 4.47Å
88N97.9Very high97.7Very high69 Ų6944.5 Ų44.537%0.36924%0.24SC..THydrogen-bonded Turntrans51.248.7175-165.331.3000113.7C83 M84 G86 R90C83-N88 WeakPolarHBondContact O-CA 3.41Å; C83-N88 PolarHBondContact O-N 3.32Å; M84-N88 PolarHBondContact SD-OD1 2.85Å; G86-N88 VanDerWaalsContact C-N 3.29Å; G86-N88 PolarHBondContact O-N 3.34Å; N88-R90 PolarHBondContact O-N 3.23Å
89R97.6Very high97.7Very high189 Ų18946.3 Ų46.371%0.71325%0.248SC*.THydrogen-bonded Turntrans64.611.5-179.5-54.1173.9177.5-94.5-0.7115.1S81 M87S81-R89 VanDerWaalsContact O-CA 3.27Å; S81-R89 WeakPolarHBondContact O-CA 3.46Å; S81-R89 PolarHBondContact O-N 2.92Å; M87-R89 VanDerWaalsContact C-N 3.34Å; M87-R89 PolarHBondContact O-N 3.01Å
90R98.1Very high97.7Very high40 Ų4048.8 Ų48.815%0.15126%0.261CS..  trans-83.9132175.1-60175.6-72.1175.31.3110.1Y4 H9 E12 G86 M87 N88Y4-R90 HydrophobicContact CD1-CB 3.69Å; Y4-R90 HydrophobicContact CE1-CB 3.78Å; Y4-R90 VanDerWaalsContact CZ-NH2 3.34Å; Y4-R90 PolarHBondContact OH-NH2 3.39Å; H9-R90 VanDerWaalsContact CD2-CD 3.42Å; H9-R90 WeakPolarHBondContact CD2-CD 3.36Å; H9-R90 PolarHBondContact ND1-NH1 2.86Å; E12-R90 IonicContact OE1-NH1 3.1Å; E12-R90 IonicContact OE2-CZ 2.61Å; E12-R90 VanDerWaalsContact OE2-CZ 3.28Å; E12-R90 IonicContact OE2-NH1 2.81Å; E12-R90 PolarHBondContact OE2-NH1 2.93Å; E12-R90 IonicContact OE2-NH2 3.64Å; E12-R90 PolarHBondContact OE2-NH2 3.33Å; G86-R90 PolarHBondContact O-NH2 3.07Å; G86-R90 VanDerWaalsContact O-NH2 3.16Å; M87-R90 VanDerWaalsContact O-CB 3.25Å; M87-R90 WeakPolarHBondContact O-CB 3.12Å; M87-R90 WeakPolarHBondContact O-CG 3.3Å; M87-R90 PolarHBondContact O-N 3.34Å; M87-R90 PolarHBondContact O-NE 3.27Å; N88-R90 PolarHBondContact O-N 3.23Å
91P97.9Very high97.5Very high31 Ų3151.9 Ų51.920%0.20129%0.288CS..  trans-68.5144.9178.127.3-33000111.1K5 Q6 E112K5-P91 HydrophobicContact CB-CB 4.19Å; K5-P91 HydrophobicContact CB-CG 4.14Å; K5-P91 HydrophobicContact CD-CB 4.34Å; K5-P91 HydrophobicContact CD-CG 4.49Å; K5-P91 PolarHBondContact N-O 2.9Å; Q6-P91 HydrophobicContact CG-CG 4.13Å; P91-E112 WeakPolarHBondContact CB-OE1 3.49Å
92I98.6Very high97.4Very high0 Ų056.1 Ų56.10%032%0.318CS..EExtended strand (participates in β ladder)trans-121.6153.8178.663.3166000110.8A2 I3 Y4 V14 L35 M87 E112 V113A2-I92 HydrophobicContact CB-CD1 4.35Å; I3-I92 CarbonylContact O-C 3.57Å; I3-I92 WeakPolarHBondContact O-CA 3.5Å; I3-I92 WeakPolarHBondContact O-CB 3.38Å; Y4-I92 HydrophobicContact CD1-CG2 3.68Å; Y4-I92 HydrophobicContact CE1-CG2 3.85Å; V14-I92 HydrophobicContact CG1-CG2 4.24Å; V14-I92 HydrophobicContact CG2-CG2 4.12Å; L35-I92 HydrophobicContact CD2-CD1 3.59Å; M87-I92 HydrophobicContact CG-CG2 4.2Å; M87-I92 HydrophobicContact SD-CD1 3.74Å; M87-I92 HydrophobicContact SD-CG1 4.16Å; M87-I92 HydrophobicContact SD-CG2 3.95Å; I92-E112 WeakPolarHBondContact O-CA 3.42Å; I92-V113 HydrophobicContact CD1-CB 4.21Å; I92-V113 HydrophobicContact CG1-CB 4.07Å; I92-V113 PolarHBondContact O-N 3.03Å; I92-V113 VanDerWaalsContact O-N 3.07Å
93L98.5Very high97.1Very high40 Ų4055.6 Ų55.621%0.20932%0.321CS..EExtended strand (participates in β ladder)trans-107.8135164.9-59.8176.3000108.5A2 I3 K5 F111 E112A2-L93 WeakPolarHBondContact CA-O 3.29Å; I3-L93 HydrophobicContact CG1-CB 4.02Å; I3-L93 PolarHBondContact N-O 2.85Å; I3-L93 PolarHBondContact O-N 3.29Å; K5-L93 HydrophobicContact CB-CD2 4.43Å; K5-L93 HydrophobicContact CB-CG 4.03Å; K5-L93 HydrophobicContact CD-CD2 4.24Å; K5-L93 HydrophobicContact CG-CD1 4.35Å; K5-L93 HydrophobicContact CG-CD2 4.23Å; K5-L93 HydrophobicContact CG-CG 4.17Å; L93-F111 WeakPolarHBondContact CA-O 3.19Å; L93-E112 HydrophobicContact CD2-CB 3.88Å
94T98.5Very high96.9Very high0 Ų059.2 Ų59.20%034%0.339CS..EExtended strand (participates in β ladder)trans-90.4126.4161.9-65.70000107.9M1 I36 Y77 I96 S110 F111 V113M1-T94 CarbonylContact O-C 3.55Å; M1-T94 WeakPolarHBondContact O-CA 3.37Å; I36-T94 HydrophobicContact CD1-CG2 4Å; Y77-T94 WeakPolarHBondContact CE1-OG1 3.23Å; Y77-T94 PolarHBondContact OH-OG1 3.32Å; T94-I96 HydrophobicContact CG2-CD1 3.68Å; T94-I96 HydrophobicContact CG2-CG1 4.37Å; T94-S110 CarbonylContact O-C 3.58Å; T94-S110 WeakPolarHBondContact O-CA 3.49Å; T94-S110 VanDerWaalsContact O-CB 3.3Å; T94-S110 WeakPolarHBondContact O-CB 3.46Å; T94-F111 HydrophobicContact CG2-CE1 4.25Å; T94-F111 HydrophobicContact CG2-CE2 4.37Å; T94-F111 HydrophobicContact CG2-CZ 3.86Å; T94-F111 PolarHBondContact N-O 3.16Å; T94-F111 PolarHBondContact O-N 3.15Å; T94-V113 WeakPolarHBondContact OG1-CG2 3.35Å
95I98.1Very high96.9Very high18 Ų1857.6 Ų57.69%0.09233%0.333CS..EExtended strand (participates in β ladder)trans-104.6125.5173.4-59.8167.5000107.5M1 I3 T97 R108M1-I95 HydrophobicContact CE-CD1 4.24Å; M1-I95 PolarHBondContact N-O 2.81Å; M1-I95 PolarHBondContact O-N 3.08Å; I3-I95 HydrophobicContact CD1-CD1 3.63Å; I3-I95 HydrophobicContact CG1-CD1 3.88Å; I3-I95 HydrophobicContact CG1-CG1 4.47Å; I3-I95 HydrophobicContact CG2-CD1 4.26Å; I95-T97 HydrophobicContact CG2-CG2 4.16Å; I95-R108 HydrophobicContact CG2-CG 3.75Å
96I98.2Very high97Very high49 Ų4960.1 Ų60.125%0.25133%0.332SS..EExtended strand (participates in β ladder)trans-106.7125.6172.9-52.5-58.2000107.5Y75 T94 R108 N109 F111Y75-I96 HydrophobicContact CE2-CD1 4.12Å; T94-I96 HydrophobicContact CG2-CD1 3.68Å; T94-I96 HydrophobicContact CG2-CG1 4.37Å; I96-R108 WeakPolarHBondContact O-CA 3.48Å; I96-N109 PolarHBondContact N-O 2.98Å; I96-N109 PolarHBondContact O-N 3.48Å; I96-F111 HydrophobicContact CD1-CE1 4.42Å; I96-F111 HydrophobicContact CG1-CE1 3.93Å
97T97.9Very high96.9Very high59 Ų5960.5 Ų60.536%0.36234%0.336SS..EExtended strand (participates in β ladder)trans-114.3136.517646.50000108.8I95 E99 L105 G107 R108I95-T97 HydrophobicContact CG2-CG2 4.16Å; T97-E99 WeakPolarHBondContact CB-OE1 3.17Å; T97-E99 PolarHBondContact OG1-OE1 3.32Å; T97-L105 HydrophobicContact CG2-CD1 3.53Å; T97-G107 CarbonylContact C-O 3.58Å; T97-G107 WeakPolarHBondContact CA-O 3.32Å; T97-R108 HydrophobicContact CG2-CG 4.11Å
98L97.7Very high96.9Very high44 Ų4468.7 Ų68.723%0.2337%0.367CS..EExtended strand (participates in β ladder)trans-95.4124.7162.6-178.366.4000106.5Y61 L106 G107 F177Y61-L98 HydrophobicContact CD2-CD1 4.27Å; L98-L106 HydrophobicContact CB-CB 4.42Å; L98-L106 HydrophobicContact CD2-CB 4.21Å; L98-L106 HydrophobicContact CG-CB 4.11Å; L98-L106 HydrophobicContact CG-CD1 4.33Å; L98-L106 WeakPolarHBondContact O-CA 3.18Å; L98-L106 WeakPolarHBondContact O-CB 3.4Å; L98-L106 PolarHBondContact O-N 2.64Å; L98-G107 PolarHBondContact N-O 3.02Å; L98-G107 PolarHBondContact O-N 3.03Å; L98-G107 VanDerWaalsContact O-N 3.15Å; L98-F177 HydrophobicContact CB-CE2 4.18Å; L98-F177 HydrophobicContact CB-CZ 4.07Å; L98-F177 HydrophobicContact CD2-CB 4.23Å; L98-F177 HydrophobicContact CD2-CD1 3.83Å; L98-F177 HydrophobicContact CD2-CD2 3.79Å; L98-F177 HydrophobicContact CD2-CE1 4.11Å; L98-F177 HydrophobicContact CD2-CE2 4.02Å; L98-F177 HydrophobicContact CD2-CG 3.67Å; L98-F177 HydrophobicContact CD2-CZ 4.2Å
99E97.3Very high96.9Very high84 Ų8467.8 Ų67.839%0.39336%0.362SS..EExtended strand (participates in β ladder)trans-126.6151.1-173.1-66.4171.8-166.100110.3T97 N104T97-E99 WeakPolarHBondContact CB-OE1 3.17Å; T97-E99 PolarHBondContact OG1-OE1 3.32Å; E99-N104 CarbonylContact C-O 3.56Å; E99-N104 VanDerWaalsContact CA-O 3.23Å; E99-N104 WeakPolarHBondContact CA-O 3.46Å
100D95.6Very high96.8Very high56 Ų5661.4 Ų61.430%0.29935%0.347SS..  trans-78.6176.2168.175.510.9000111.4S102 G103 N104 L106D100-S102 PolarHBondContact O-N 2.92Å; D100-S102 VanDerWaalsContact O-N 3.08Å; D100-S102 VanDerWaalsContact OD1-CA 3.29Å; D100-S102 WeakPolarHBondContact OD1-CA 3.46Å; D100-S102 WeakPolarHBondContact OD1-CB 3.41Å; D100-S102 PolarHBondContact OD1-N 2.8Å; D100-G103 PolarHBondContact O-N 2.87Å; D100-G103 PolarHBondContact OD1-N 3.21Å; D100-N104 PolarHBondContact N-O 3.4Å; D100-N104 PolarHBondContact OD1-N 3.28Å; D100-N104 PolarHBondContact OD1-ND2 3.15Å; D100-N104 WeakPolarHBondContact OD2-CB 3.31Å; D100-N104 PolarHBondContact OD2-ND2 3.09Å; D100-L106 HydrophobicContact CB-CD1 4.13Å; D100-L106 HydrophobicContact CB-CD2 4.32Å; D100-L106 HydrophobicContact CB-CG 4.29Å
101S94.9Very high96.8Very high133 Ų13361.8 Ų61.893%0.9335%0.35SS*.THydrogen-bonded Turntrans-61.9-15.2178.860.40000115.3
102S94.8Very high96.8Very high96 Ų9665.2 Ų65.267%0.67136%0.363SS*.THydrogen-bonded Turntrans-96.70.5176.3-59.30000112.5D100D100-S102 PolarHBondContact O-N 2.92Å; D100-S102 VanDerWaalsContact O-N 3.08Å; D100-S102 VanDerWaalsContact OD1-CA 3.29Å; D100-S102 WeakPolarHBondContact OD1-CA 3.46Å; D100-S102 WeakPolarHBondContact OD1-CB 3.41Å; D100-S102 PolarHBondContact OD1-N 2.8Å
103G91.6Very high96.8Very high44 Ų4466 Ų6645%0.45437%0.368SS..  trans80.913.6-175.900000114.1D100D100-G103 PolarHBondContact O-N 2.87Å; D100-G103 PolarHBondContact OD1-N 3.21Å
104N95.1Very high96.8Very high94 Ų9470 Ų7050%0.50338%0.38SS..  trans-77.8139.1175.2-54.3-58.8000110.4E99 D100 L106E99-N104 CarbonylContact C-O 3.56Å; E99-N104 VanDerWaalsContact CA-O 3.23Å; E99-N104 WeakPolarHBondContact CA-O 3.46Å; D100-N104 PolarHBondContact N-O 3.4Å; D100-N104 PolarHBondContact OD1-N 3.28Å; D100-N104 PolarHBondContact OD1-ND2 3.15Å; D100-N104 WeakPolarHBondContact OD2-CB 3.31Å; D100-N104 PolarHBondContact OD2-ND2 3.09Å; N104-L106 PolarHBondContact O-N 3.15Å
105L96.8Very high96.7Very high103 Ų10371.4 Ų71.454%0.53939%0.388SS..EExtended strand (participates in β ladder)trans-70.7119.4-178.3-173.668.9000111.7T97 G107 R108T97-L105 HydrophobicContact CG2-CD1 3.53Å; L105-G107 WeakPolarHBondContact CD1-O 3.37Å; L105-R108 HydrophobicContact CD1-CB 4.32Å; L105-R108 HydrophobicContact CD2-CB 4.4Å
106L97Very high96.7Very high111 Ų11171.7 Ų71.758%0.58139%0.392SS*.EExtended strand (participates in β ladder)trans-96-29.9170.4-57.8178.2000111.8L98 D100 N104L98-L106 HydrophobicContact CB-CB 4.42Å; L98-L106 HydrophobicContact CD2-CB 4.21Å; L98-L106 HydrophobicContact CG-CB 4.11Å; L98-L106 HydrophobicContact CG-CD1 4.33Å; L98-L106 WeakPolarHBondContact O-CA 3.18Å; L98-L106 WeakPolarHBondContact O-CB 3.4Å; L98-L106 PolarHBondContact O-N 2.64Å; D100-L106 HydrophobicContact CB-CD1 4.13Å; D100-L106 HydrophobicContact CB-CD2 4.32Å; D100-L106 HydrophobicContact CB-CG 4.29Å; N104-L106 PolarHBondContact O-N 3.15Å
107G95.7Very high96.6Very high11 Ų1174 Ų7411%0.11342%0.418CS..EExtended strand (participates in β ladder)trans-166.9155-177.300000113.3T97 L98 L105T97-G107 CarbonylContact C-O 3.58Å; T97-G107 WeakPolarHBondContact CA-O 3.32Å; L98-G107 PolarHBondContact N-O 3.02Å; L98-G107 PolarHBondContact O-N 3.03Å; L98-G107 VanDerWaalsContact O-N 3.15Å; L105-G107 WeakPolarHBondContact CD1-O 3.37Å
108R97.1Very high96.6Very high171 Ų17173.6 Ų73.665%0.64542%0.417SS*.EExtended strand (participates in β ladder)trans-143.4133.9-178.9-168.6179.178.3151.63.5111.8I95 I96 T97 L105I95-R108 HydrophobicContact CG2-CG 3.75Å; I96-R108 WeakPolarHBondContact O-CA 3.48Å; T97-R108 HydrophobicContact CG2-CG 4.11Å; L105-R108 HydrophobicContact CD1-CB 4.32Å; L105-R108 HydrophobicContact CD2-CB 4.4Å
109N97.4Very high96.5Very high51 Ų5174.8 Ų74.827%0.27343%0.428SS..EExtended strand (participates in β ladder)trans-135.2164.5168-156.8-6.2000110.7I96 D173 T175I96-N109 PolarHBondContact N-O 2.98Å; I96-N109 PolarHBondContact O-N 3.48Å; N109-D173 PolarHBondContact ND2-OD1 3.15Å; N109-D173 PolarHBondContact ND2-OD2 3.37Å; N109-T175 HydrophobicContact CB-CG2 4.05Å
110S97Very high96.5Very high54 Ų5471.4 Ų71.438%0.37842%0.415SS..EExtended strand (participates in β ladder)trans-155.6147.517963.20000113T94T94-S110 CarbonylContact O-C 3.58Å; T94-S110 WeakPolarHBondContact O-CA 3.49Å; T94-S110 VanDerWaalsContact O-CB 3.3Å; T94-S110 WeakPolarHBondContact O-CB 3.46Å
111F97.7Very high96.6Very high49 Ų4975.4 Ų75.422%0.21543%0.426CS..EExtended strand (participates in β ladder)trans-139.8154.1175.754.7-90.8000111.2L93 T94 I96 V113 L171L93-F111 WeakPolarHBondContact CA-O 3.19Å; T94-F111 HydrophobicContact CG2-CE1 4.25Å; T94-F111 HydrophobicContact CG2-CE2 4.37Å; T94-F111 HydrophobicContact CG2-CZ 3.86Å; T94-F111 PolarHBondContact N-O 3.16Å; T94-F111 PolarHBondContact O-N 3.15Å; I96-F111 HydrophobicContact CD1-CE1 4.42Å; I96-F111 HydrophobicContact CG1-CE1 3.93Å; F111-V113 HydrophobicContact CD2-CG2 3.6Å; F111-V113 HydrophobicContact CE2-CG2 3.48Å; F111-V113 VanDerWaalsContact CE2-CG2 3.48Å; F111-L171 HydrophobicContact CB-CD2 4.15Å; F111-L171 HydrophobicContact CD1-CD2 3.99Å; F111-L171 HydrophobicContact CD2-CD2 3.83Å; F111-L171 HydrophobicContact CE1-CD2 4.35Å; F111-L171 HydrophobicContact CE2-CD2 4.18Å; F111-L171 HydrophobicContact CG-CD2 3.72Å; F111-L171 HydrophobicContact CZ-CD2 4.44Å
112E97.7Very high96.6Very high102 Ų10270 Ų7048%0.47739%0.387SS..EExtended strand (participates in β ladder)trans-79.4141.2175.7-179.4166.6-168.300111.2K5 P91 I92 L93K5-E112 IonicContact NZ-OE1 3.87Å; K5-E112 IonicContact NZ-OE2 3.75Å; K5-E112 PolarHBondContact NZ-OE2 3.25Å; P91-E112 WeakPolarHBondContact CB-OE1 3.49Å; I92-E112 WeakPolarHBondContact O-CA 3.42Å; L93-E112 HydrophobicContact CD2-CB 3.88Å
113V98.2Very high96.7Very high18 Ų1871.1 Ų71.111%0.10938%0.376CS..EExtended strand (participates in β ladder)trans-125.5130.2-178.5-176.80000111.3Y77 I92 T94 F111 V115Y77-V113 HydrophobicContact CD1-CG1 3.95Å; Y77-V113 HydrophobicContact CD2-CG1 4.37Å; Y77-V113 HydrophobicContact CE1-CB 4.23Å; Y77-V113 HydrophobicContact CE1-CG1 3.75Å; Y77-V113 HydrophobicContact CE1-CG2 4.02Å; Y77-V113 HydrophobicContact CE2-CG1 4.2Å; Y77-V113 HydrophobicContact CG-CG1 4.26Å; I92-V113 HydrophobicContact CD1-CB 4.21Å; I92-V113 HydrophobicContact CG1-CB 4.07Å; I92-V113 PolarHBondContact O-N 3.03Å; I92-V113 VanDerWaalsContact O-N 3.07Å; T94-V113 WeakPolarHBondContact OG1-CG2 3.35Å; F111-V113 HydrophobicContact CD2-CG2 3.6Å; F111-V113 HydrophobicContact CE2-CG2 3.48Å; F111-V113 VanDerWaalsContact CE2-CG2 3.48Å; V113-V115 HydrophobicContact CG1-CG2 4.03Å
114R97.7Very high97Very high123 Ų12376.8 Ų76.846%0.46438%0.384SS..  trans-123.4108.3169.2-179.2-178.4170.581-0.3110.1C116 D122 E126R114-C116 HydrophobicContact CG-CB 4.3Å; R114-D122 IonicContact CZ-OD2 2.99Å; R114-D122 IonicContact NE-OD2 2.65Å; R114-D122 PolarHBondContact NE-OD2 2.61Å; R114-D122 IonicContact NH2-OD2 3.87Å; R114-D122 PolarHBondContact NH2-OD2 3.23Å; R114-E126 VanDerWaalsContact CD-OE1 3.22Å; R114-E126 WeakPolarHBondContact CD-OE1 3.37Å; R114-E126 IonicContact NE-OE1 3.35Å
115V98.1Very high97Very high29 Ų2975.4 Ų75.418%0.17638%0.379CS..  trans-88.2113.8174.8-168.80000108.4Y77 C79 S81 M87 V113Y77-V115 VanDerWaalsContact CB-CG2 3.47Å; Y77-V115 HydrophobicContact CD1-CG2 4.27Å; Y77-V115 HydrophobicContact CG-CG2 3.96Å; C79-V115 VanDerWaalsContact O-CB 3.27Å; C79-V115 WeakPolarHBondContact O-CB 3.27Å; C79-V115 VanDerWaalsContact O-CG1 3.3Å; C79-V115 WeakPolarHBondContact O-CG1 3.49Å; C79-V115 WeakPolarHBondContact O-CG2 3.3Å; S81-V115 PolarHBondContact N-O 2.99Å; S81-V115 PolarHBondContact OG-N 3.39Å; S81-V115 PolarHBondContact OG-O 2.94Å; M87-V115 HydrophobicContact CE-CG2 4.47Å; V113-V115 HydrophobicContact CG1-CG2 4.03Å
116C97.3Very high97Very high24 Ų2474.8 Ų74.816%0.16237%0.374CS..  trans-148.1163-172.762.20000112R114 C118R114-C116 HydrophobicContact CG-CB 4.3Å; C116-C118 VanDerWaalsContact C-N 3.29Å; C116-C118 PolarHBondContact O-N 3.15Å
117A96.9Very high96.9Very high97 Ų9774.2 Ų74.280%0.80237%0.368SS*.SBendtrans-71.8-20.2-177.600000114
118C97.1Very high96.9Very high52 Ų5278.3 Ų78.335%0.35138%0.384SS..  trans-137.868.6-176.9-560000111.8C116 G120 R121 D122C116-C118 VanDerWaalsContact C-N 3.29Å; C116-C118 PolarHBondContact O-N 3.15Å; C118-G120 PolarHBondContact O-N 3.42Å; C118-R121 HydrophobicContact CB-CB 4.09Å; C118-R121 PolarHBondContact O-N 3Å; C118-R121 VanDerWaalsContact O-N 3.12Å; C118-D122 PolarHBondContact O-N 3.07Å
119P96.2Very high96.8Very high69 Ų6973.9 Ų73.945%0.44837%0.373SS..Hα-helixtrans-54.4-47-172.4-26.435.1000114R121 D122 R123P119-R121 VanDerWaalsContact C-N 3.31Å; P119-R121 PolarHBondContact O-N 2.75Å; P119-D122 PolarHBondContact O-N 2.89Å; P119-R123 VanDerWaalsContact O-CB 3.29Å; P119-R123 WeakPolarHBondContact O-CB 3.27Å; P119-R123 PolarHBondContact O-N 3.1Å
120G96.5Very high96.6Very high13 Ų1377.4 Ų77.413%0.13439%0.391CS..Hα-helixtrans-65.5-29.8-17900000114.3C118 R124C118-G120 PolarHBondContact O-N 3.42Å; G120-R124 WeakPolarHBondContact O-CG 3.42Å; G120-R124 PolarHBondContact O-N 2.91Å; G120-R124 PolarHBondContact O-NE 3.39Å
121R97.3Very high96.3Very high139 Ų13984.2 Ų84.253%0.52541%0.409SS..Hα-helixtrans-74.2-53.1173.6-176.9-164.865.4-160.8-5.3110.2C118 P119 R123 R124 T125C118-R121 HydrophobicContact CB-CB 4.09Å; C118-R121 PolarHBondContact O-N 3Å; C118-R121 VanDerWaalsContact O-N 3.12Å; P119-R121 VanDerWaalsContact C-N 3.31Å; P119-R121 PolarHBondContact O-N 2.75Å; R121-R123 VanDerWaalsContact C-N 3.31Å; R121-R123 PolarHBondContact O-N 2.98Å; R121-R124 PolarHBondContact O-N 3.33Å; R121-T125 PolarHBondContact O-N 3.07Å; R121-T125 PolarHBondContact O-OG1 3.18Å
122D96.1Very high96Very high19 Ų1987.7 Ų87.710%0.10242%0.424CS..Hα-helixtrans-60.5-41.9-175.9-76.123.2000110.6R114 C118 P119 T125 E126R114-D122 IonicContact CZ-OD2 2.99Å; R114-D122 IonicContact NE-OD2 2.65Å; R114-D122 PolarHBondContact NE-OD2 2.61Å; R114-D122 IonicContact NH2-OD2 3.87Å; R114-D122 PolarHBondContact NH2-OD2 3.23Å; C118-D122 PolarHBondContact O-N 3.07Å; P119-D122 PolarHBondContact O-N 2.89Å; D122-T125 PolarHBondContact O-N 3.27Å; D122-E126 WeakPolarHBondContact O-CG 3.33Å; D122-E126 PolarHBondContact O-N 3.33Å
123R96.4Very high95.3Very high121 Ų12191.4 Ų91.446%0.45744%0.438SS..Hα-helixtrans-57.4-51.2173.6-175.4-177.169.5176.40.6112.5P119 R121 T125 E126 E127P119-R123 VanDerWaalsContact O-CB 3.29Å; P119-R123 WeakPolarHBondContact O-CB 3.27Å; P119-R123 PolarHBondContact O-N 3.1Å; R121-R123 VanDerWaalsContact C-N 3.31Å; R121-R123 PolarHBondContact O-N 2.98Å; R123-T125 VanDerWaalsContact C-N 3.28Å; R123-T125 PolarHBondContact O-N 2.81Å; R123-E126 PolarHBondContact O-N 3.3Å; R123-E127 WeakPolarHBondContact CD-OE1 3.37Å; R123-E127 HydrophobicContact CG-CG 4.41Å; R123-E127 WeakPolarHBondContact CG-OE1 3.25Å; R123-E127 IonicContact NE-OE1 2.71Å; R123-E127 WeakPolarHBondContact O-CG 3.38Å; R123-E127 PolarHBondContact O-N 3.35Å
124R96.9Very high93.7Very high163 Ų16393.6 Ų93.662%0.61546%0.464SS*.Hα-helixtrans-58.3-42.1178.8-78.9-174.5-69.6-133.4-1.9111.6G120 R121 E128G120-R124 WeakPolarHBondContact O-CG 3.42Å; G120-R124 PolarHBondContact O-N 2.91Å; G120-R124 PolarHBondContact O-NE 3.39Å; R121-R124 PolarHBondContact O-N 3.33Å; R124-E128 VanDerWaalsContact O-CB 3.31Å; R124-E128 WeakPolarHBondContact O-CB 3.29Å; R124-E128 PolarHBondContact O-N 3.01Å
125T97.1Very high91.7Very high64 Ų6494.2 Ų94.239%0.39347%0.472SS..Hα-helixtrans-65.2-42.5177.2-61.10000111.9R121 D122 R123 N129R121-T125 PolarHBondContact O-N 3.07Å; R121-T125 PolarHBondContact O-OG1 3.18Å; D122-T125 PolarHBondContact O-N 3.27Å; R123-T125 VanDerWaalsContact C-N 3.28Å; R123-T125 PolarHBondContact O-N 2.81Å; T125-N129 WeakPolarHBondContact O-CB 3.22Å; T125-N129 PolarHBondContact O-N 3.36Å; T125-N129 PolarHBondContact O-ND2 2.88Å
126E94.9Very high89.4Confident91 Ų9198.4 Ų98.443%0.42550%0.5SS..Hα-helixtrans-64.5-46.3177.1-74.1177.1-177.800111.8R114 D122 R123 E128 N129 L130R114-E126 VanDerWaalsContact CD-OE1 3.22Å; R114-E126 WeakPolarHBondContact CD-OE1 3.37Å; R114-E126 IonicContact NE-OE1 3.35Å; D122-E126 WeakPolarHBondContact O-CG 3.33Å; D122-E126 PolarHBondContact O-N 3.33Å; R123-E126 PolarHBondContact O-N 3.3Å; E126-E128 PolarHBondContact O-N 3.17Å; E126-N129 PolarHBondContact O-N 2.99Å; E126-L130 WeakPolarHBondContact O-CG 3.49Å; E126-L130 PolarHBondContact O-N 3.03Å
127E95.4Very high87.1Confident99 Ų99105.3 Ų105.346%0.46353%0.53SS..Hα-helixtrans-60.5-44.2175.2-72172.7-172.900112.2R123 N129 L130 R131R123-E127 WeakPolarHBondContact CD-OE1 3.37Å; R123-E127 HydrophobicContact CG-CG 4.41Å; R123-E127 WeakPolarHBondContact CG-OE1 3.25Å; R123-E127 IonicContact NE-OE1 2.71Å; R123-E127 WeakPolarHBondContact O-CG 3.38Å; R123-E127 PolarHBondContact O-N 3.35Å; E127-N129 PolarHBondContact O-N 3.22Å; E127-L130 PolarHBondContact O-N 3.01Å; E127-R131 WeakPolarHBondContact O-CG 3.4Å; E127-R131 PolarHBondContact O-N 3.39Å
128E96.1Very high84.8Confident96 Ų96109.1 Ų109.145%0.44953%0.531SS..Hα-helixtrans-62.8-42.1176.3-174.2-177.4171.900111.8R124 E126 L130 R131 K132R124-E128 VanDerWaalsContact O-CB 3.31Å; R124-E128 WeakPolarHBondContact O-CB 3.29Å; R124-E128 PolarHBondContact O-N 3.01Å; E126-E128 PolarHBondContact O-N 3.17Å; E128-L130 VanDerWaalsContact C-N 3.32Å; E128-L130 PolarHBondContact O-N 3.21Å; E128-R131 PolarHBondContact O-N 3.12Å; E128-K132 HydrophobicContact CG-CD 4.39Å; E128-K132 WeakPolarHBondContact O-CG 3.31Å; E128-K132 PolarHBondContact O-N 3.17Å; E128-K132 WeakPolarHBondContact OE1-CE 3.43Å; E128-K132 IonicContact OE1-NZ 3.57Å; E128-K132 PolarHBondContact OE1-NZ 3.35Å
129N94.8Very high82Confident79 Ų79114.8 Ų114.842%0.42255%0.552SS.*Hα-helixtrans-64.8-35.7176.7-73.2-28.4000112.3T125 E126 E127 K133T125-N129 WeakPolarHBondContact O-CB 3.22Å; T125-N129 PolarHBondContact O-N 3.36Å; T125-N129 PolarHBondContact O-ND2 2.88Å; E126-N129 PolarHBondContact O-N 2.99Å; E127-N129 PolarHBondContact O-N 3.22Å; N129-K133 WeakPolarHBondContact O-CG 3.33Å; N129-K133 PolarHBondContact O-N 2.96Å; N129-K133 VanDerWaalsContact O-N 3.15Å
130L92.6Very high79.8Confident125 Ų125119.1 Ų119.165%0.65457%0.571SS**Hα-helixtrans-65.7-43.6174.2-71.8171.4000111.2E126 E127 E128 K133 G134E126-L130 WeakPolarHBondContact O-CG 3.49Å; E126-L130 PolarHBondContact O-N 3.03Å; E127-L130 PolarHBondContact O-N 3.01Å; E128-L130 VanDerWaalsContact C-N 3.32Å; E128-L130 PolarHBondContact O-N 3.21Å; L130-K133 PolarHBondContact O-N 3.44Å; L130-G134 PolarHBondContact O-N 2.89Å
131R92.6Very high77.1Confident197 Ų197123.8 Ų123.874%0.74360%0.598SS**Hα-helixtrans-60.8-46176.5-69.2177.370.5-157.7-0.2112E127 E128 K133 G134 E135E127-R131 WeakPolarHBondContact O-CG 3.4Å; E127-R131 PolarHBondContact O-N 3.39Å; E128-R131 PolarHBondContact O-N 3.12Å; R131-K133 VanDerWaalsContact C-N 3.3Å; R131-K133 PolarHBondContact O-N 2.9Å; R131-G134 PolarHBondContact O-N 3.18Å; R131-G134 VanDerWaalsContact O-N 3.11Å; R131-E135 PolarHBondContact O-N 3.28Å
132K91.3Very high74.5Confident121 Ų121123.8 Ų123.853%0.52662%0.616SS.*Hα-helixtrans-64-31.5178.4-71.9176.8-176.7170.20113.6E128 G134E128-K132 HydrophobicContact CG-CD 4.39Å; E128-K132 WeakPolarHBondContact O-CG 3.31Å; E128-K132 PolarHBondContact O-N 3.17Å; E128-K132 WeakPolarHBondContact OE1-CE 3.43Å; E128-K132 IonicContact OE1-NZ 3.57Å; E128-K132 PolarHBondContact OE1-NZ 3.35Å; K132-G134 VanDerWaalsContact C-N 3.32Å
133K81.4Confident72.1Confident181 Ų181126.1 Ų126.179%0.78765%0.645SS**Hα-helixtrans-75.1-21.1175.4-77.3179.3177.5-174.50113.4N129 L130 R131N129-K133 WeakPolarHBondContact O-CG 3.33Å; N129-K133 PolarHBondContact O-N 2.96Å; N129-K133 VanDerWaalsContact O-N 3.15Å; L130-K133 PolarHBondContact O-N 3.44Å; R131-K133 VanDerWaalsContact C-N 3.3Å; R131-K133 PolarHBondContact O-N 2.9Å
134G64.3Low69.3Low63 Ų63126 Ų12665%0.64966%0.663SS**Hα-helixtrans-86.8-10.9178.400000114.5L130 R131 K132L130-G134 PolarHBondContact O-N 2.89Å; R131-G134 PolarHBondContact O-N 3.18Å; R131-G134 VanDerWaalsContact O-N 3.11Å; K132-G134 VanDerWaalsContact C-N 3.32Å
135E56.7Low66.9Low136 Ų136124.9 Ų124.964%0.63667%0.674SS**SBendtrans-80.3127.2173.4-70.4179.1167.400109.6R131 H137R131-E135 PolarHBondContact O-N 3.28Å; E135-H137 PolarHBondContact O-N 3.28Å; E135-H137 VanDerWaalsContact O-N 3.16Å
136P49.5Very low64.2Low117 Ų117131.6 Ų131.676%0.7670%0.698SS**  trans-60.4123.7172.420.3-25.1000108.4H138P136-H138 PolarHBondContact O-N 2.95Å
137H49.1Very low61.7Low170 Ų170139.1 Ų139.179%0.78772%0.723SS**  trans-56.3100178.5-160.5-93.6000108.8E135 E139E135-H137 PolarHBondContact O-N 3.28Å; E135-H137 VanDerWaalsContact O-N 3.16Å; H137-E139 VanDerWaalsContact C-N 3.34Å; H137-E139 PolarHBondContact O-N 3.49Å
138H47.8Very low58.7Low177 Ų177138.9 Ų138.982%0.81974%0.737SS**  trans-65.7102.7161.9-105.4-89.2000106P136 L140P136-H138 PolarHBondContact O-N 2.95Å; H138-L140 PolarHBondContact O-N 2.96Å
139E39Very low56.2Low171 Ų171141.6 Ų141.680%0.79975%0.754SS**  trans-53.4111.3169.3-71.8-170.615200108.7H137H137-E139 VanDerWaalsContact C-N 3.34Å; H137-E139 PolarHBondContact O-N 3.49Å
140L49.4Very low53.6Low160 Ų160143.8 Ų143.884%0.83877%0.773SS**  trans-73.1133.4163.1-75.2166.4000107.7H138H138-L140 PolarHBondContact O-N 2.96Å
141P39.9Very low50.7Low110 Ų110143.9 Ų143.971%0.71477%0.774SS**  trans-63.9148.7-17521.9-28.3000111.5G143P141-G143 PolarHBondContact O-N 3.06Å; P141-G143 VanDerWaalsContact O-N 3.13Å
142P44.2Very low47.8Very low139 Ų139141.9 Ų141.990%0.90378%0.778SS**SBendtrans-76.2105.9-175.930.3-30.8000109.5
143G43.8Very low45.2Very low68 Ų68142.3 Ų142.370%0.70179%0.791SS**  trans161.288.9168.200000115.3P141P141-G143 PolarHBondContact O-N 3.06Å; P141-G143 VanDerWaalsContact O-N 3.13Å
144S39.2Very low42.9Very low120 Ų120139.1 Ų139.184%0.83979%0.791SS**  -176.6109.8123.148.60000110.9K146S144-K146 PolarHBondContact O-N 3.03Å
145T45.3Very low41.6Very low139 Ų139141.7 Ų141.785%0.85380%0.8SS**  trans-52121.1154.8-18.50000109
146K40.2Very low40.5Very low204 Ų204140.2 Ų140.289%0.88780%0.804SS**  trans-174.4124131-101.8170.1-173.6-176.70112.7S144S144-K146 PolarHBondContact O-N 3.03Å
147R43.2Very low39.9Very low250 Ų250140.7 Ų140.794%0.94381%0.807SS**  trans-53.8131.5168.7-162.8-175.2-61.2-163.30.8111
148A32.6Very low39.4Very low94 Ų94141.5 Ų141.578%0.77781%0.811SS**  trans-156.2116.3155.400000110.9
149L42.8Very low38.9Very low153 Ų153138.5 Ų138.580%0.80181%0.808SS**  trans-65.8153.8159.3-130.177.5000108.6
150P40.8Very low38.8Very low125 Ų125140.4 Ų140.481%0.81281%0.813SS**  trans-125.6118.6131.619.5-2.3000111.1
151N31.8Very low38.4Very low127 Ų127142.1 Ų142.168%0.67981%0.814SS**  trans-64135.8147.4-126.76.4000106.9
152N30.8Very low38.5Very low154 Ų154145.7 Ų145.782%0.82482%0.818SS**  -176.1121.3129-88-14.6000112.3
153T37.5Very low38.1Very low131 Ų131145.2 Ų145.280%0.80482%0.815SS**  trans-44.6129.9163-33.50000113.1
154S33Very low38Very low114 Ų114149.1 Ų149.180%0.79782%0.819SS**  trans-148.9110.4144.561.60000110.2
155S37.7Very low38.1Very low117 Ų117150.6 Ų150.682%0.81882%0.818SS**  trans-76.6125.4174.448.80000110.3
156S33.4Very low37.9Very low104 Ų104146.3 Ų146.373%0.72780%0.801SS**  trans-142.4143.1156.452.50000110
157P36.5Very low37.8Very low128 Ų128143.2 Ų143.283%0.83179%0.79SS**PPolyproline II helixtrans-83122.9-166.512.22.6000110.9
158Q38.7Very low37.8Very low187 Ų187141.6 Ų141.687%0.87479%0.785SS**PPolyproline II helixtrans-75.4135.9170-71.1-157.7-17.400110.8
159P36.2Very low38.4Very low114 Ų114142 Ų14274%0.7477%0.769SS**PPolyproline II helixtrans-68.9137176.227.5-31.3000110.5K161P159-K161 PolarHBondContact O-N 3.49Å; P159-K161 VanDerWaalsContact O-N 3.1Å
160K38.4Very low38.6Very low211 Ų211140.6 Ų140.692%0.91777%0.767SS**  trans-50111.5177.3-65.1177178.3178.20110.6
161K40.8Very low39Very low196 Ų196140.4 Ų140.485%0.85276%0.759SS**PPolyproline II helixtrans-80.5123.9166.2-75.3-174.3177.2-179.80108.9P159P159-K161 PolarHBondContact O-N 3.49Å; P159-K161 VanDerWaalsContact O-N 3.1Å
162K42.1Very low39.7Very low184 Ų184141 Ų14180%0.876%0.758SS**PPolyproline II helixtrans-58.5158.1172.8-66.5177.9177.4-179.60110.3L164K162-L164 PolarHBondContact O-N 3.3Å; K162-L164 VanDerWaalsContact O-N 3.17Å
163P35.5Very low40.6Very low130 Ų130136.8 Ų136.884%0.84474%0.735SS**PPolyproline II helixtrans-58.8122.9178.7-12.426.3000108.8D165P163-D165 PolarHBondContact O-N 3.28Å
164L41.8Very low40.6Very low150 Ų150138.4 Ų138.479%0.78573%0.733SS**  trans-74.8115.4170.5-81.9157.2000106.9K162K162-L164 PolarHBondContact O-N 3.3Å; K162-L164 VanDerWaalsContact O-N 3.17Å
165D40.3Very low41Very low151 Ų151136 Ų13681%0.80771%0.714SS**  trans-47.2142.6167.5-16413.5000110.3P163 E167P163-D165 PolarHBondContact O-N 3.28Å; D165-E167 PolarHBondContact O-N 3.23Å
166G42.1Very low40.9Very low48 Ų48135.6 Ų135.650%0.49571%0.712SS.*  trans-56.2109-166.800000112.4Y168G166-Y168 WeakPolarHBondContact O-CD2 3.34Å; G166-Y168 WeakPolarHBondContact O-CE2 3.38Å; G166-Y168 PolarHBondContact O-N 3.1Å
167E37.2Very low41.4Very low140 Ų140135.1 Ų135.165%0.65470%0.697SS**  trans-66.9103.3169.6-71.3-175159.100108.6D165 F169D165-E167 PolarHBondContact O-N 3.23Å; E167-F169 HydrophobicContact CB-CE2 3.96Å; E167-F169 HydrophobicContact CB-CZ 4.06Å; E167-F169 WeakPolarHBondContact O-CD2 3.39Å; E167-F169 WeakPolarHBondContact O-CE2 3.43Å
168Y43.1Very low41.3Very low216 Ų216137.3 Ų137.385%0.84770%0.696SS**  trans-74.1126.5169.4-65.2-89.6000109G166G166-Y168 WeakPolarHBondContact O-CD2 3.34Å; G166-Y168 WeakPolarHBondContact O-CE2 3.38Å; G166-Y168 PolarHBondContact O-N 3.1Å
169F45Very low41.2Very low101 Ų101137 Ų13744%0.44369%0.691SS.*  trans-102.9113.3171.6-63.5-84.1000108.4E167 L171E167-F169 HydrophobicContact CB-CE2 3.96Å; E167-F169 HydrophobicContact CB-CZ 4.06Å; E167-F169 WeakPolarHBondContact O-CD2 3.39Å; E167-F169 WeakPolarHBondContact O-CE2 3.43Å; F169-L171 PolarHBondContact O-N 3Å
170T48.1Very low41Very low124 Ų124140.3 Ų140.376%0.76170%0.697SS**  trans-83.7112.717552.20000109.4Q172T170-Q172 PolarHBondContact O-N 3.28Å
171L49.7Very low40.7Very low122 Ų122137.5 Ų137.564%0.63969%0.692SS**  trans-81.4104.2162-176.468.2000107.3F111 F169 D173F111-L171 HydrophobicContact CB-CD2 4.15Å; F111-L171 HydrophobicContact CD1-CD2 3.99Å; F111-L171 HydrophobicContact CD2-CD2 3.83Å; F111-L171 HydrophobicContact CE1-CD2 4.35Å; F111-L171 HydrophobicContact CE2-CD2 4.18Å; F111-L171 HydrophobicContact CG-CD2 3.72Å; F111-L171 HydrophobicContact CZ-CD2 4.44Å; F169-L171 PolarHBondContact O-N 3Å; L171-D173 PolarHBondContact O-N 3.46Å
172Q45.8Very low40.4Very low140 Ų140137.6 Ų137.665%0.65472%0.715SS**  trans-81.897.9168.9-75.5-174.7-1200108.3T170 Q174T170-Q172 PolarHBondContact O-N 3.28Å; Q172-Q174 PolarHBondContact O-N 3.45Å
173D49.3Very low40.4Very low65 Ų65135.3 Ų135.335%0.34871%0.711SS.*  trans-85.495.3166.8-145-7.1000107N109 L171 T175N109-D173 PolarHBondContact ND2-OD1 3.15Å; N109-D173 PolarHBondContact ND2-OD2 3.37Å; L171-D173 PolarHBondContact O-N 3.46Å; D173-T175 PolarHBondContact O-N 3.11Å
174Q37.2Very low40.6Very low164 Ų164135.5 Ų135.577%0.76670%0.704SS**  trans-72.180.1176.7-73.5-172.1-11.400109.1Q172 S176Q172-Q174 PolarHBondContact O-N 3.45Å; Q174-S176 PolarHBondContact O-N 2.65Å
175T42.8Very low40.5Very low63 Ų63134.7 Ų134.739%0.38770%0.699SS.*  trans-81.393.616551.20000108.5N109 D173 F177N109-T175 HydrophobicContact CB-CG2 4.05Å; D173-T175 PolarHBondContact O-N 3.11Å; T175-F177 HydrophobicContact CG2-CE2 3.79Å; T175-F177 HydrophobicContact CG2-CZ 4.12Å; T175-F177 PolarHBondContact O-N 3.16Å; T175-F177 WeakPolarHBondContact OG1-CE2 3.17Å
176S35.5Very low40.6Very low110 Ų110133.8 Ų133.877%0.76969%0.693SS**  trans-70.379.9168.931.50000109.8Q174 Q178Q174-S176 PolarHBondContact O-N 2.65Å; S176-Q178 PolarHBondContact O-N 2.87Å
177F44.2Very low40.5Very low94 Ų94139.1 Ų139.141%0.41271%0.705SS.*  trans-81.888.1168.1-67.9-64.7000108.7L98 T175 K179L98-F177 HydrophobicContact CB-CE2 4.18Å; L98-F177 HydrophobicContact CB-CZ 4.07Å; L98-F177 HydrophobicContact CD2-CB 4.23Å; L98-F177 HydrophobicContact CD2-CD1 3.83Å; L98-F177 HydrophobicContact CD2-CD2 3.79Å; L98-F177 HydrophobicContact CD2-CE1 4.11Å; L98-F177 HydrophobicContact CD2-CE2 4.02Å; L98-F177 HydrophobicContact CD2-CG 3.67Å; L98-F177 HydrophobicContact CD2-CZ 4.2Å; T175-F177 HydrophobicContact CG2-CE2 3.79Å; T175-F177 HydrophobicContact CG2-CZ 4.12Å; T175-F177 PolarHBondContact O-N 3.16Å; T175-F177 WeakPolarHBondContact OG1-CE2 3.17Å; F177-K179 PolarHBondContact O-N 2.99Å
178Q33.3Very low40.7Very low174 Ų174139.1 Ų139.181%0.81371%0.708SS**  trans-67.2111.8165.1-75.6-179.3-21.300107.7S176 E180S176-Q178 PolarHBondContact O-N 2.87Å; Q178-E180 PolarHBondContact O-N 3.01Å
179K36.1Very low40.5Very low180 Ų180133.6 Ų133.678%0.78370%0.698SS**  trans-62.6103.2158-93.5-178.4173.1179.80106.6F177 N181F177-K179 PolarHBondContact O-N 2.99Å; K179-N181 PolarHBondContact O-N 3.13Å; K179-N181 VanDerWaalsContact O-N 3.14Å
180E32.3Very low40.2Very low184 Ų184136.1 Ų136.186%0.8672%0.718SS**  trans-66.8107.6156.8-70.8-170.6145.200106.2Q178 C182Q178-E180 PolarHBondContact O-N 3.01Å; E180-C182 PolarHBondContact O-N 3.36Å
181N32.4Very low39.5Very low152 Ų152137.1 Ų137.181%0.81372%0.715SS**  trans-59.8123.1173-72-28.9000108.4K179K179-N181 PolarHBondContact O-N 3.13Å; K179-N181 VanDerWaalsContact O-N 3.14Å
182C35.3Very low38.6Very low197 Ų197138.5 Ų138.5100%1.33172%0.721SS**  trans-89.60155.8-170.40000109E180E180-C182 PolarHBondContact O-N 3.36Å

Retrieved 182 of 182 residues in 111.5 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).