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T cell receptor alpha variable 9-1

V region of the variable domain of T cell receptor (TR) alpha chain that participates in the antigen recognition1. Alpha-beta T cell receptors are antigen specific receptors which are essential to the immune response and are present on the cell surface of T lymphocytes. Recognize peptide-major histocompatibility (MH) (pMH) complexes that are displayed by antigen presenting cells (APC), a prerequisite for efficient T cell adaptive immunity against pathogens2. Binding of alpha-beta TR to pMH complex initiates TR-CD3 clustering on the cell surface and intracellular activation of LCK that phosphorylates the ITAM motifs of CD3G, CD3D, CD3E and CD247 enabling the recruitment of ZAP70. In turn ZAP70 phosphorylates LAT, which recruits numerous signaling molecules to form the LAT signalosome. The LAT signalosome propagates signal branching to three major signaling pathways, the calcium, the mitogen-activated protein kinase (MAPK) kinase and the nuclear factor NF-kappa-B (NF-kB) pathways, leading to the mobilization of transcription factors that are critical for gene expression and essential for T cell growth and differentiation3. The T cell repertoire is generated in the thymus, by V-(D)-J rearrangement. This repertoire is then shaped by intrathymic selection events to generate a peripheral T cell pool of self-MH restricted, non-autoaggressive T cells. Post-thymic interaction of alpha-beta TR with the pMH complexes shapes TR structural and functional avidity4.

AlphaFold DB , UniProt , Accession A0A075B6T8, Species HUMAN (Homo sapiens, Human), Gene TRAV9-1, Length 112 aa.

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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
1M47.2Very low66.4Low231 Ų231128.4 Ų128.4100%1.13880%0.804SS**  0113.60-71.3139.36200107.1
2N49Very low67Low174 Ų174133 Ų13393%0.9380%0.804SS**  trans-164.892.1161.8-90.6-13.7000105.7S4N2-S4 PolarHBondContact O-N 3.32Å
3S61.9Low67.7Low123 Ų123132 Ų13286%0.8679%0.79SS**  trans-73.3112.6174.1-61.40000107.8P5S3-P5 WeakPolarHBondContact O-CD 3.44Å
4S69.4Low67.9Low112 Ų112135.5 Ų135.578%0.78380%0.798SS**PPolyproline II helixtrans-64121.2175.5-1700000109.2N2 G6N2-S4 PolarHBondContact O-N 3.32Å; S4-G6 PolarHBondContact O-N 3.11Å
5P61.6Low67.5Low120 Ų120139.3 Ų139.378%0.77980%0.801SS**PPolyproline II helixtrans-70.3123.4177.325.8-27.2000109S3S3-P5 WeakPolarHBondContact O-CD 3.44Å
6G64.9Low66.8Low60 Ų60134.2 Ų134.262%0.61979%0.787SS**PPolyproline II helixtrans-60.7160.118000000112.5S4 A8S4-G6 PolarHBondContact O-N 3.11Å; G6-A8 PolarHBondContact O-N 3.34Å; G6-A8 VanDerWaalsContact O-N 3.11Å
7P67.5Low66.5Low129 Ų129130.5 Ų130.584%0.83878%0.784SS**PPolyproline II helixtrans-62.5117.3-176.825.7-32.7000110.1I9P7-I9 PolarHBondContact O-N 3.07Å
8A76.4Confident66.2Low95 Ų95132.1 Ų132.179%0.78579%0.786SS**PPolyproline II helixtrans-68.6116.4169.400000108.3G6 A10G6-A8 PolarHBondContact O-N 3.34Å; G6-A8 VanDerWaalsContact O-N 3.11Å; A8-A10 PolarHBondContact O-N 3.28Å
9I76.8Confident66.4Low160 Ų160133.9 Ų133.982%0.82179%0.792SS**  trans-73100.9172.6-60.9173.2000106.9P7P7-I9 PolarHBondContact O-N 3.07Å
10A77.4Confident67.4Low65 Ų65129.6 Ų129.654%0.53778%0.776SS.*  trans-86108.3172.200000109A8 F12A8-A10 PolarHBondContact O-N 3.28Å; A10-F12 HydrophobicContact CB-CD2 4.29Å; A10-F12 HydrophobicContact CB-CE2 3.71Å; A10-F12 HydrophobicContact CB-CZ 4.06Å; A10-F12 PolarHBondContact O-N 3.27Å
11L78.3Confident68.6Low143 Ų143127.2 Ų127.275%0.74976%0.76SS**  trans-84.997.2175.6-153.782.7000108.9L13L11-L13 HydrophobicContact CD2-CD2 4.16Å; L11-L13 PolarHBondContact O-N 2.75Å
12F73.4Confident70.9Confident184 Ų184118.3 Ų118.381%0.80772%0.72SS**  trans-80.796.4175-67.8-77000109.9A10 M14A10-F12 HydrophobicContact CB-CD2 4.29Å; A10-F12 HydrophobicContact CB-CE2 3.71Å; A10-F12 HydrophobicContact CB-CZ 4.06Å; A10-F12 PolarHBondContact O-N 3.27Å; F12-M14 PolarHBondContact O-N 3.23Å
13L76.3Confident73.3Confident120 Ų120112.2 Ų112.263%0.62869%0.689SS**  trans-72.796.6168.9-63.5174.6000108.2L11 F15L11-L13 HydrophobicContact CD2-CD2 4.16Å; L11-L13 PolarHBondContact O-N 2.75Å; L13-F15 HydrophobicContact CB-CD2 4.43Å; L13-F15 HydrophobicContact CB-CE2 4.07Å; L13-F15 WeakPolarHBondContact O-CD2 3.25Å; L13-F15 PolarHBondContact O-N 3.41Å
14M71.3Confident75Confident181 Ų181110.1 Ų110.189%0.89267%0.671SS**  trans-68.3100.6166.5-64.8-153.5-64.300107.5F12 G16F12-M14 PolarHBondContact O-N 3.23Å; M14-G16 PolarHBondContact O-N 3.32Å
15F60.6Low76.3Confident193 Ų193107.7 Ų107.785%0.84665%0.647SS**  trans-70.368.8168.2-70.5-86.2000108.9L13 G17L13-F15 HydrophobicContact CB-CD2 4.43Å; L13-F15 HydrophobicContact CB-CE2 4.07Å; L13-F15 WeakPolarHBondContact O-CD2 3.25Å; L13-F15 PolarHBondContact O-N 3.41Å; F15-G17 PolarHBondContact O-N 3.21Å
16G57.7Low78Confident57 Ų57104 Ų10459%0.58862%0.623SS**  trans-64.8116.8161.800000107.1M14 I18M14-G16 PolarHBondContact O-N 3.32Å; G16-I18 PolarHBondContact O-N 3.32Å; G16-I18 VanDerWaalsContact O-N 3.13Å
17G60.4Low79.3Confident71 Ų71109.9 Ų109.973%0.73263%0.634SS**  trans-56.2119.5172.700000109F15 N19F15-G17 PolarHBondContact O-N 3.21Å; G17-N19 PolarHBondContact O-N 2.84Å
18I61.6Low80.5Confident160 Ų160107.2 Ų107.282%0.82163%0.63SS**  trans-79.3101.2173.5-61.1171.7000105.6G16 G20G16-I18 PolarHBondContact O-N 3.32Å; G16-I18 VanDerWaalsContact O-N 3.13Å; I18-G20 PolarHBondContact O-N 2.93Å
19N69.6Low81.3Confident167 Ų167110.8 Ų110.889%0.89363%0.631SS**  trans-71.580.7164.7-67.8-26000107.2G17G17-N19 PolarHBondContact O-N 2.84Å
20G86Confident82.2Confident46 Ų46106.4 Ų106.447%0.47461%0.611SS.*  trans-91.7152.8178.100000111.5I18I18-G20 PolarHBondContact O-N 2.93Å
21D93.6Very high83Confident81 Ų81110.3 Ų110.343%0.43362%0.622SS.*  trans-68.3139.6165.6-70.9-23.5000109.5E45 T46 L111D21-E45 WeakPolarHBondContact CA-O 3.37Å; D21-T46 VanDerWaalsContact CG-OG1 3.24Å; D21-T46 VanDerWaalsContact OD1-CA 3.28Å; D21-T46 WeakPolarHBondContact OD1-CA 3.41Å; D21-T46 WeakPolarHBondContact OD1-CB 3.16Å; D21-T46 PolarHBondContact OD1-OG1 2.99Å; D21-L111 HydrophobicContact CB-CD1 3.85Å; D21-L111 HydrophobicContact CB-CD2 4.46Å; D21-L111 HydrophobicContact CB-CG 4.33Å
22S96.3Very high83.8Confident43 Ų43105.9 Ų105.930%0.30160%0.602SS.*EExtended strand (participates in β ladder)trans-144.7158.9-178.174.60000113.4Y44 E45 L111S22-Y44 CarbonylContact O-C 3.52Å; S22-Y44 VanDerWaalsContact O-CA 3.26Å; S22-Y44 WeakPolarHBondContact O-CA 3.17Å; S22-E45 PolarHBondContact N-O 3.07Å; S22-E45 PolarHBondContact O-N 3.02Å; S22-L111 VanDerWaalsContact C-CD2 3.46Å; S22-L111 WeakPolarHBondContact O-CD2 3.41Å
23V97.7Very high85Confident46 Ų46100.9 Ų100.928%0.27959%0.59SS.*EExtended strand (participates in β ladder)trans-119.7147.2165.3-69.60000110.1S43 L111V23-S43 CarbonylContact C-O 3.53Å; V23-S43 VanDerWaalsContact CA-O 3.27Å; V23-S43 WeakPolarHBondContact CA-O 3.23Å; V23-L111 HydrophobicContact CB-CD2 4.44Å; V23-L111 HydrophobicContact CG1-CB 4.42Å; V23-L111 HydrophobicContact CG1-CD2 3.44Å; V23-L111 VanDerWaalsContact CG1-CD2 3.44Å
24V97.9Very high86Confident79 Ų79102.4 Ų102.448%0.47959%0.594SS.*EExtended strand (participates in β ladder)trans-121.7123.6168.7-179.20000107.1C42 S43V24-C42 CarbonylContact O-C 3.53Å; V24-C42 WeakPolarHBondContact O-CA 3.04Å; V24-S43 PolarHBondContact N-O 2.91Å; V24-S43 PolarHBondContact O-N 3.12Å; V24-S43 PolarHBondContact O-OG 3.27Å
25Q97.9Very high87.2Confident61 Ų6195.8 Ų95.829%0.28557%0.571SS.*EExtended strand (participates in β ladder)trans-123.9165.5-179.460.7172.965.700111.5E27 N41 Y107Q25-E27 PolarHBondContact O-N 2.97Å; Q25-N41 CarbonylContact C-O 3.58Å; Q25-N41 WeakPolarHBondContact CA-O 3.34Å; Q25-N41 VanDerWaalsContact CB-O 3.3Å; Q25-N41 WeakPolarHBondContact CB-O 3.33Å; Q25-Y107 PolarHBondContact NE2-O 2.98Å
26T96.5Very high89Confident44 Ų4490.2 Ų90.227%0.2755%0.55SS.*  trans-51.6125.3172.6-59.60000110.2V30 N41T26-V30 HydrophobicContact CG2-CG2 3.9Å; T26-N41 PolarHBondContact N-O 3.04Å; T26-N41 WeakPolarHBondContact OG1-CB 3.04Å; T26-N41 PolarHBondContact OG1-N 3.31Å
27E92.5Very high90.9Very high182 Ų18291.8 Ų91.885%0.8555%0.553SS**  trans-84.2148.7178-63.5-171.4166.800111.7Q25Q25-E27 PolarHBondContact O-N 2.97Å
28G92.9Very high92.7Very high74 Ų7489.4 Ų89.476%0.76352%0.523SS*.SBendtrans77.4-156.7175.300000114.1
29Q93.5Very high94.4Very high170 Ų17086.3 Ų86.379%0.79451%0.507SS*.  trans-96.2136.4-177-67.8-179.6-32.500110.7L31Q29-L31 HydrophobicContact CB-CG 4.31Å
30V94.7Very high95.8Very high68 Ų6879.1 Ų79.141%0.41247%0.469SS..  trans-105119.7167.4-168.60000107.2T26 P32 L38T26-V30 HydrophobicContact CG2-CG2 3.9Å; V30-P32 VanDerWaalsContact O-CD 3.25Å; V30-P32 WeakPolarHBondContact O-CD 3.25Å; V30-L38 HydrophobicContact CB-CD1 4.21Å; V30-L38 HydrophobicContact CG1-CD1 3.45Å; V30-L38 VanDerWaalsContact CG1-CD1 3.45Å
31L95.2Very high96.4Very high147 Ų14780.9 Ų80.977%0.7747%0.468SS*.  trans-119.972-173.9-62.6174.5000110.6Q29Q29-L31 HydrophobicContact CB-CG 4.31Å
32P94.8Very high96.6Very high50 Ų5077 Ų7733%0.32545%0.447SS..PPolyproline II helixtrans-71.8156.717433.2-35.5000111.2V30 D36 L38 V99V30-P32 VanDerWaalsContact O-CD 3.25Å; V30-P32 WeakPolarHBondContact O-CD 3.25Å; P32-D36 HydrophobicContact CB-CB 4.11Å; P32-L38 HydrophobicContact CG-CD1 4.36Å; P32-V99 HydrophobicContact CB-CG2 3.91Å; P32-V99 HydrophobicContact CG-CB 4.31Å; P32-V99 HydrophobicContact CG-CG1 4.03Å; P32-V99 HydrophobicContact CG-CG2 3.79Å
33S97.4Very high96.7Very high78 Ų7877.1 Ų77.155%0.54545%0.448SS..PPolyproline II helixtrans-78.9154169.3-45.80000109.9G35 D36 V99S33-G35 PolarHBondContact O-N 3.02Å; S33-D36 WeakPolarHBondContact CA-OD2 3.48Å; S33-D36 WeakPolarHBondContact CB-OD2 3.28Å; S33-D36 PolarHBondContact N-OD2 2.99Å; S33-D36 VanDerWaalsContact O-CB 3.23Å; S33-D36 WeakPolarHBondContact O-CB 3.44Å; S33-D36 PolarHBondContact O-N 3.11Å; S33-D36 PolarHBondContact OG-OD2 3.21Å; S33-V99 WeakPolarHBondContact O-CG2 3.24Å
34E97Very high96.7Very high153 Ų15375.4 Ų75.472%0.71544%0.436SS*.THydrogen-bonded Turntrans-55.3132.4174-173.8172.1-159.200111D36E34-D36 VanDerWaalsContact C-N 3.32Å
35G97.9Very high96.6Very high41 Ų4177.9 Ų77.942%0.42344%0.443SS..THydrogen-bonded Turntrans87.7-12.8-175.100000115.3S33 V99S33-G35 PolarHBondContact O-N 3.02Å; G35-V99 PolarHBondContact N-O 3.31Å
36D98.1Very high96.4Very high76 Ų7676.8 Ų76.841%0.40644%0.44SS..  trans-70.1154.4176.2-69.8-18.4000111.4P32 S33 E34 S98 V99P32-D36 HydrophobicContact CB-CB 4.11Å; S33-D36 WeakPolarHBondContact CA-OD2 3.48Å; S33-D36 WeakPolarHBondContact CB-OD2 3.28Å; S33-D36 PolarHBondContact N-OD2 2.99Å; S33-D36 VanDerWaalsContact O-CB 3.23Å; S33-D36 WeakPolarHBondContact O-CB 3.44Å; S33-D36 PolarHBondContact O-N 3.11Å; S33-D36 PolarHBondContact OG-OD2 3.21Å; E34-D36 VanDerWaalsContact C-N 3.32Å; D36-S98 WeakPolarHBondContact O-CA 3.48Å; D36-V99 HydrophobicContact CB-CG2 4.44Å; D36-V99 WeakPolarHBondContact O-CG2 3.44Å; D36-V99 PolarHBondContact O-N 2.79Å
37S98.2Very high96.2Very high91 Ų9181.3 Ų81.364%0.63647%0.468SS*.  trans-77.2138.316761.70000110.8K96 D97S37-K96 CarbonylContact C-O 3.51Å; S37-K96 WeakPolarHBondContact CA-O 3.36Å; S37-D97 WeakPolarHBondContact CA-O 3.26Å; S37-D97 PolarHBondContact N-O 3.14Å
38L97.4Very high96.1Very high20 Ų2079 Ų7911%0.10546%0.457CS..EExtended strand (participates in β ladder)trans-116.9136.8178.7172.865.8000110.9V30 P32 V40 F81 E95 K96 V99V30-L38 HydrophobicContact CB-CD1 4.21Å; V30-L38 HydrophobicContact CG1-CD1 3.45Å; V30-L38 VanDerWaalsContact CG1-CD1 3.45Å; P32-L38 HydrophobicContact CG-CD1 4.36Å; L38-V40 HydrophobicContact CD1-CG2 3.94Å; L38-V40 HydrophobicContact CD2-CG2 4.21Å; L38-V40 HydrophobicContact CG-CG2 4.08Å; L38-F81 HydrophobicContact CD2-CE1 4.2Å; L38-E95 CarbonylContact O-C 3.54Å; L38-E95 WeakPolarHBondContact O-CA 3.33Å; L38-K96 PolarHBondContact N-O 2.9Å; L38-K96 PolarHBondContact O-N 3.39Å; L38-V99 HydrophobicContact CB-CG1 3.41Å; L38-V99 VanDerWaalsContact CB-CG1 3.41Å; L38-V99 HydrophobicContact CD2-CG1 3.87Å; L38-V99 HydrophobicContact CG-CG1 4.26Å
39I98Very high96.1Very high95 Ų9583.9 Ų83.949%0.48745%0.454SS..EExtended strand (participates in β ladder)trans-129.6122.5165.6-54.6-179000108.2H93 L94 E95I39-H93 HydrophobicContact CG2-CB 4.28Å; I39-L94 CarbonylContact C-O 3.53Å; I39-L94 WeakPolarHBondContact CA-O 3.45Å; I39-E95 HydrophobicContact CG1-CG 4.23Å; I39-E95 HydrophobicContact CG2-CG 4.31Å
40V98.3Very high96.3Very high16 Ų1676 Ų7610%0.09742%0.417CS..EExtended strand (participates in β ladder)trans-108.8117.3169.5-172.70000107.9L38 W54 H93 L94L38-V40 HydrophobicContact CD1-CG2 3.94Å; L38-V40 HydrophobicContact CD2-CG2 4.21Å; L38-V40 HydrophobicContact CG-CG2 4.08Å; V40-W54 HydrophobicContact CB-CH2 4.26Å; V40-W54 HydrophobicContact CG1-CH2 3.77Å; V40-W54 HydrophobicContact CG1-CZ3 4.42Å; V40-H93 WeakPolarHBondContact O-CA 3.41Å; V40-L94 HydrophobicContact CB-CB 4.19Å; V40-L94 PolarHBondContact N-O 2.75Å; V40-L94 PolarHBondContact O-N 3.03Å
41N98.4Very high96.4Very high83 Ų8373.8 Ų73.844%0.44441%0.405SS..  trans-71.9141.3-176.9-65-23.4000109.7Q25 T26Q25-N41 CarbonylContact C-O 3.58Å; Q25-N41 WeakPolarHBondContact CA-O 3.34Å; Q25-N41 VanDerWaalsContact CB-O 3.3Å; Q25-N41 WeakPolarHBondContact CB-O 3.33Å; T26-N41 PolarHBondContact N-O 3.04Å; T26-N41 WeakPolarHBondContact OG1-CB 3.04Å; T26-N41 PolarHBondContact OG1-N 3.31Å
42C98.6Very high96.6Very high0 Ų066.8 Ų66.80%037%0.368CS..EExtended strand (participates in β ladder)trans-146.5122.7165.3174.80000108.9V24 W54 S91 F92 H93 C109V24-C42 CarbonylContact O-C 3.53Å; V24-C42 WeakPolarHBondContact O-CA 3.04Å; C42-W54 HydrophobicContact CB-CH2 4.04Å; C42-W54 HydrophobicContact CB-CZ2 3.45Å; C42-W54 VanDerWaalsContact CB-CZ2 3.45Å; C42-S91 WeakPolarHBondContact O-CA 3.04Å; C42-S91 WeakPolarHBondContact O-CB 3.24Å; C42-F92 PolarHBondContact O-N 3.24Å; C42-H93 PolarHBondContact N-ND1 3.09Å; C42-H93 PolarHBondContact O-CE1 2.88Å; C42-H93 VanDerWaalsContact O-CE1 3.31Å; C42-H93 PolarHBondContact O-ND1 2.72Å; C42-C109 HydrophobicContact CB-CB 3.57Å; C42-C109 WeakPolarHBondContact CB-SG 3.32Å; C42-C109 WeakPolarHBondContact SG-CB 3.42Å; C42-C109 CovalentContact SG-SG 2.01Å; C42-C109 PolarHBondContact SG-SG 2.9Å
43S98.2Very high96.8Very high45 Ų4565.9 Ų65.932%0.31536%0.359SS..EExtended strand (participates in β ladder)trans-117.7154168.551.70000109.5V23 V24 T90V23-S43 CarbonylContact C-O 3.53Å; V23-S43 VanDerWaalsContact CA-O 3.27Å; V23-S43 WeakPolarHBondContact CA-O 3.23Å; V24-S43 PolarHBondContact N-O 2.91Å; V24-S43 PolarHBondContact O-N 3.12Å; V24-S43 PolarHBondContact O-OG 3.27Å; S43-T90 CarbonylContact C-O 3.58Å; S43-T90 WeakPolarHBondContact CA-O 3.36Å
44Y97.1Very high96.8Very high10 Ų1062.2 Ų62.24%0.03933%0.333CS..EExtended strand (participates in β ladder)trans-127152.417967.4-94.2000111S22 T46 P50 L52 Y85 T90S22-Y44 CarbonylContact O-C 3.52Å; S22-Y44 VanDerWaalsContact O-CA 3.26Å; S22-Y44 WeakPolarHBondContact O-CA 3.17Å; Y44-T46 HydrophobicContact CD2-CG2 3.59Å; Y44-T46 HydrophobicContact CE2-CG2 3.67Å; Y44-P50 HydrophobicContact CD2-CG 3.92Å; Y44-P50 HydrophobicContact CE2-CG 3.72Å; Y44-L52 HydrophobicContact CD1-CD1 3.76Å; Y44-L52 HydrophobicContact CD1-CD2 3.78Å; Y44-L52 HydrophobicContact CD1-CG 4.45Å; Y44-L52 HydrophobicContact CE1-CD1 3.57Å; Y44-L52 HydrophobicContact CE1-CD2 4.27Å; Y44-L52 HydrophobicContact CG-CD2 4.08Å; Y44-Y85 HydrophobicContact CE1-CD2 4.5Å; Y44-Y85 HydrophobicContact CE1-CE2 4.13Å; Y44-Y85 AromaticContact CZ-CE2 3.98Å; Y44-Y85 WeakPolarHBondContact OH-CE2 3.09Å; Y44-T90 VanDerWaalsContact CD1-C 3.48Å; Y44-T90 VanDerWaalsContact CD1-O 3.26Å; Y44-T90 WeakPolarHBondContact CD1-O 3.27Å; Y44-T90 HydrophobicContact CE2-CG2 4.21Å; Y44-T90 PolarHBondContact N-O 2.92Å; Y44-T90 WeakPolarHBondContact O-CB 3.2Å; Y44-T90 PolarHBondContact O-OG1 2.78Å
45E96.4Very high96.9Very high131 Ų13158.7 Ų58.761%0.61231%0.314SS*.EExtended strand (participates in β ladder)trans-122.5122.6171-62.1-173.517500108.5D21 S22D21-E45 WeakPolarHBondContact CA-O 3.37Å; S22-E45 PolarHBondContact N-O 3.07Å; S22-E45 PolarHBondContact O-N 3.02Å
46T94.3Very high96.9Very high38 Ų3857 Ų5723%0.23330%0.295CS..  trans-162156.6178-179.50000109.8D21 Y44 Q48 P50 L111D21-T46 VanDerWaalsContact CG-OG1 3.24Å; D21-T46 VanDerWaalsContact OD1-CA 3.28Å; D21-T46 WeakPolarHBondContact OD1-CA 3.41Å; D21-T46 WeakPolarHBondContact OD1-CB 3.16Å; D21-T46 PolarHBondContact OD1-OG1 2.99Å; Y44-T46 HydrophobicContact CD2-CG2 3.59Å; Y44-T46 HydrophobicContact CE2-CG2 3.67Å; T46-Q48 PolarHBondContact OG1-N 3.47Å; T46-Q48 VanDerWaalsContact OG1-N 3.14Å; T46-P50 HydrophobicContact CG2-CB 4.34Å; T46-P50 HydrophobicContact CG2-CG 3.73Å; T46-L111 HydrophobicContact CG2-CD1 4.13Å
47T91.5Very high97Very high139 Ų13956.2 Ų56.285%0.85329%0.289SS*.SBendtrans-89.4-3.7172.658.80000113.2
48Q90.6Very high96.9Very high134 Ų13453.5 Ų53.563%0.62627%0.265SS*.SBendtrans-114.1-166.6-172.9-57.2-168.715.300113T46 P50T46-Q48 PolarHBondContact OG1-N 3.47Å; T46-Q48 VanDerWaalsContact OG1-N 3.14Å; Q48-P50 VanDerWaalsContact O-CD 3.26Å; Q48-P50 WeakPolarHBondContact O-CD 3.36Å
49Y93Very high96.9Very high177 Ų17757.8 Ų57.869%0.69430%0.295SS*.  trans-106.484.3173.4-63.3-85000108.8K87Y49-K87 HydrophobicContact CE1-CD 4.31Å; Y49-K87 VanDerWaalsContact CE1-CE 3.5Å
50P96.8Very high96.9Very high4 Ų457.6 Ų57.63%0.02632%0.316CS..  trans-70.8156.3-171.530.6-39.2000111.2Y44 T46 Q48 L52 Y85 L111 S112Y44-P50 HydrophobicContact CD2-CG 3.92Å; Y44-P50 HydrophobicContact CE2-CG 3.72Å; T46-P50 HydrophobicContact CG2-CB 4.34Å; T46-P50 HydrophobicContact CG2-CG 3.73Å; Q48-P50 VanDerWaalsContact O-CD 3.26Å; Q48-P50 WeakPolarHBondContact O-CD 3.36Å; P50-L52 HydrophobicContact CB-CD2 4.14Å; P50-L52 HydrophobicContact CG-CD2 3.93Å; P50-L52 HydrophobicContact CG-CG 4.41Å; P50-Y85 WeakPolarHBondContact CD-OH 3.3Å; P50-Y85 WeakPolarHBondContact O-CE1 3.36Å; P50-Y85 PolarHBondContact O-OH 2.79Å; P50-L111 HydrophobicContact CB-CB 3.96Å; P50-L111 HydrophobicContact CB-CD1 3.85Å; P50-L111 HydrophobicContact CB-CG 4.49Å; P50-L111 HydrophobicContact CG-CD1 4.31Å; P50-S112 CarbonylContact C-O 3.52Å; P50-S112 WeakPolarHBondContact CA-O 3.34Å
51S98Very high96.8Very high22 Ų2261.2 Ų61.215%0.15433%0.332CS..  trans-83.6141.6153.5-61.30000109.1F53 A69 M70 L111 S112S51-F53 WeakPolarHBondContact O-CE2 3.13Å; S51-A69 WeakPolarHBondContact CA-O 3.18Å; S51-M70 VanDerWaalsContact OG-CE 3.3Å; S51-M70 WeakPolarHBondContact OG-CE 3.27Å; S51-L111 VanDerWaalsContact O-CA 3.31Å; S51-L111 WeakPolarHBondContact O-CA 3.33Å; S51-S112 PolarHBondContact N-O 3.01Å; S51-S112 PolarHBondContact O-N 2.93Å
52L98.6Very high96.8Very high0 Ų059.3 Ų59.30%033%0.332CS..EExtended strand (participates in β ladder)trans-118.2140.8-174.7-59173.7000110.5Y44 P50 K68 A69 Y85 F92 L111Y44-L52 HydrophobicContact CD1-CD1 3.76Å; Y44-L52 HydrophobicContact CD1-CD2 3.78Å; Y44-L52 HydrophobicContact CD1-CG 4.45Å; Y44-L52 HydrophobicContact CE1-CD1 3.57Å; Y44-L52 HydrophobicContact CE1-CD2 4.27Å; Y44-L52 HydrophobicContact CG-CD2 4.08Å; P50-L52 HydrophobicContact CB-CD2 4.14Å; P50-L52 HydrophobicContact CG-CD2 3.93Å; P50-L52 HydrophobicContact CG-CG 4.41Å; L52-K68 CarbonylContact O-C 3.45Å; L52-K68 VanDerWaalsContact O-CA 3.27Å; L52-K68 WeakPolarHBondContact O-CA 3.21Å; L52-A69 PolarHBondContact N-O 2.9Å; L52-A69 PolarHBondContact O-N 2.81Å; L52-Y85 HydrophobicContact CD1-CD1 3.7Å; L52-Y85 HydrophobicContact CD1-CD2 3.58Å; L52-Y85 HydrophobicContact CD1-CE1 3.9Å; L52-Y85 HydrophobicContact CD1-CE2 3.81Å; L52-Y85 HydrophobicContact CD1-CG 3.55Å; L52-Y85 HydrophobicContact CG-CD1 4.12Å; L52-Y85 HydrophobicContact CG-CE1 4.1Å; L52-Y85 HydrophobicContact CG-CG 4.45Å; L52-F92 HydrophobicContact CB-CB 4.19Å; L52-F92 HydrophobicContact CB-CD1 3.62Å; L52-F92 HydrophobicContact CB-CD2 4.18Å; L52-F92 HydrophobicContact CB-CE1 3.95Å; L52-F92 HydrophobicContact CB-CE2 4.49Å; L52-F92 HydrophobicContact CB-CG 3.75Å; L52-F92 HydrophobicContact CB-CZ 4.38Å; L52-F92 HydrophobicContact CD1-CB 3.71Å; L52-F92 HydrophobicContact CD1-CD2 4.24Å; L52-F92 HydrophobicContact CD1-CG 4.01Å; L52-F92 HydrophobicContact CG-CB 4.47Å; L52-F92 HydrophobicContact CG-CG 4.49Å; L52-L111 HydrophobicContact CD2-CB 3.71Å
53F98.7Very high96.8Very high31 Ų3163.1 Ų63.114%0.13636%0.356CS..EExtended strand (participates in β ladder)trans-136.3144.1-171.9-51.1-89.4000110.7S51 Y55 L65 L67 K68 C109 A110S51-F53 WeakPolarHBondContact O-CE2 3.13Å; F53-Y55 HydrophobicContact CB-CD2 4.16Å; F53-Y55 HydrophobicContact CB-CE2 3.65Å; F53-Y55 HydrophobicContact CG-CE2 4.3Å; F53-L65 HydrophobicContact CB-CD1 4.23Å; F53-L65 HydrophobicContact CD1-CD1 3.82Å; F53-L65 HydrophobicContact CG-CD1 4.49Å; F53-L67 WeakPolarHBondContact CA-O 3.3Å; F53-K68 HydrophobicContact CD1-CB 3.75Å; F53-K68 HydrophobicContact CE1-CB 4.03Å; F53-C109 WeakPolarHBondContact O-CA 3.16Å; F53-A110 HydrophobicContact CB-CB 4.43Å; F53-A110 PolarHBondContact N-O 3.1Å; F53-A110 PolarHBondContact O-N 2.92Å
54W98.7Very high96.8Very high0 Ų065.2 Ų65.20%036%0.361CS..EExtended strand (participates in β ladder)trans-111.8129.6157.7-81.3100.5000108.6V40 C42 H66 L67 F92 L94 F108 C109V40-W54 HydrophobicContact CB-CH2 4.26Å; V40-W54 HydrophobicContact CG1-CH2 3.77Å; V40-W54 HydrophobicContact CG1-CZ3 4.42Å; C42-W54 HydrophobicContact CB-CH2 4.04Å; C42-W54 HydrophobicContact CB-CZ2 3.45Å; C42-W54 VanDerWaalsContact CB-CZ2 3.45Å; W54-H66 HydrophobicContact CB-CB 4.43Å; W54-H66 WeakPolarHBondContact O-CA 3.19Å; W54-H66 VanDerWaalsContact O-CB 3.29Å; W54-H66 WeakPolarHBondContact O-CB 3.27Å; W54-H66 PolarHBondContact O-N 2.81Å; W54-L67 HydrophobicContact CB-CB 4.11Å; W54-L67 HydrophobicContact CB-CG 4.45Å; W54-L67 PolarHBondContact N-O 2.81Å; W54-L67 PolarHBondContact O-N 3.07Å; W54-F92 AromaticContact CD1-CD1 3.48Å; W54-F92 VanDerWaalsContact CD1-CD1 3.48Å; W54-F92 AromaticContact CD1-CE1 3.41Å; W54-F92 VanDerWaalsContact CD1-CE1 3.41Å; W54-F92 HydrophobicContact CG-CE1 4.4Å; W54-F92 AromaticContact NE1-CD1 3.55Å; W54-F92 AromaticContact NE1-CE1 3.98Å; W54-F92 PolarHBondContact NE1-O 3.06Å; W54-L94 HydrophobicContact CD2-CB 4.02Å; W54-L94 HydrophobicContact CD2-CD1 4.4Å; W54-L94 HydrophobicContact CD2-CD2 4.24Å; W54-L94 HydrophobicContact CD2-CG 4.47Å; W54-L94 HydrophobicContact CE3-CD2 4.23Å; W54-L94 HydrophobicContact CG-CB 4.44Å; W54-L94 HydrophobicContact CG-CD1 4.08Å; W54-L94 HydrophobicContact CH2-CB 4.28Å; W54-L94 HydrophobicContact CZ2-CB 3.68Å; W54-F108 CarbonylContact C-O 3.54Å; W54-F108 WeakPolarHBondContact CA-O 3.3Å; W54-C109 HydrophobicContact CD2-CB 4.26Å; W54-C109 HydrophobicContact CE3-CB 4.15Å; W54-C109 HydrophobicContact CH2-CB 3.76Å; W54-C109 HydrophobicContact CZ2-CB 3.86Å; W54-C109 HydrophobicContact CZ3-CB 3.9Å
55Y98.6Very high96.8Very high80 Ų8068.8 Ų68.831%0.31438%0.381SS..EExtended strand (participates in β ladder)trans-103.5147167.1-67.6-97.8000109.4F53 P63 Q64 L65 Y107 F108 A110F53-Y55 HydrophobicContact CB-CD2 4.16Å; F53-Y55 HydrophobicContact CB-CE2 3.65Å; F53-Y55 HydrophobicContact CG-CE2 4.3Å; Y55-P63 HydrophobicContact CD1-CB 4.45Å; Y55-Q64 CarbonylContact C-O 3.59Å; Y55-Q64 WeakPolarHBondContact CA-O 3.45Å; Y55-L65 HydrophobicContact CE1-CB 4.27Å; Y55-L65 HydrophobicContact CE1-CD1 4.37Å; Y55-Y107 CarbonylContact O-C 3.49Å; Y55-Y107 WeakPolarHBondContact O-CA 3.07Å; Y55-F108 PolarHBondContact N-O 3.49Å; Y55-F108 PolarHBondContact O-N 3.29Å; Y55-A110 HydrophobicContact CD2-CB 4.38Å; Y55-A110 HydrophobicContact CE2-CB 4.16Å
56V98.5Very high96.9Very high4 Ų462.9 Ų62.92%0.02435%0.353CS..EExtended strand (participates in β ladder)trans-119.2137.917265.20000108.8Y58 Q64 H66 A105 V106 Y107V56-Y58 HydrophobicContact CG1-CE2 3.96Å; V56-Y58 HydrophobicContact CG2-CD2 4.48Å; V56-Y58 HydrophobicContact CG2-CE1 4.27Å; V56-Y58 HydrophobicContact CG2-CE2 4.1Å; V56-Q64 HydrophobicContact CG1-CB 4.46Å; V56-Q64 PolarHBondContact N-O 3.36Å; V56-Q64 PolarHBondContact O-N 2.82Å; V56-H66 HydrophobicContact CB-CB 3.97Å; V56-H66 HydrophobicContact CG1-CB 3.83Å; V56-A105 HydrophobicContact CG2-CB 3.49Å; V56-A105 VanDerWaalsContact CG2-CB 3.49Å; V56-V106 CarbonylContact C-O 3.53Å; V56-V106 WeakPolarHBondContact CA-O 3.18Å; V56-Y107 HydrophobicContact CB-CD1 4.08Å; V56-Y107 HydrophobicContact CB-CE1 3.88Å; V56-Y107 HydrophobicContact CG2-CD1 4.07Å; V56-Y107 HydrophobicContact CG2-CE1 3.62Å; V56-Y107 HydrophobicContact CG2-CE2 4.16Å
57Q98.4Very high97.1Very high60 Ų6061.4 Ų61.428%0.2834%0.344SS..EExtended strand (participates in β ladder)trans-126.3105.1175-175.3177.518.900109.2E61 A105 V106 F108Q57-E61 VanDerWaalsContact CG-O 3.28Å; Q57-E61 WeakPolarHBondContact CG-O 3.39Å; Q57-E61 PolarHBondContact NE2-O 3.09Å; Q57-A105 WeakPolarHBondContact O-CB 3.47Å; Q57-V106 HydrophobicContact CB-CB 4.38Å; Q57-V106 PolarHBondContact N-O 3.03Å; Q57-V106 PolarHBondContact O-N 2.89Å; Q57-F108 HydrophobicContact CB-CE2 3.86Å
58Y97.5Very high97.4Very high34 Ų3460.3 Ų60.313%0.13333%0.327CS..  trans-74.1156.5173.6-65.3-72.5000111.1V56 G60 E61 K79 A105V56-Y58 HydrophobicContact CG1-CE2 3.96Å; V56-Y58 HydrophobicContact CG2-CD2 4.48Å; V56-Y58 HydrophobicContact CG2-CE1 4.27Å; V56-Y58 HydrophobicContact CG2-CE2 4.1Å; Y58-G60 PolarHBondContact O-N 2.85Å; Y58-E61 PolarHBondContact O-N 2.72Å; Y58-K79 PolarHBondContact OH-NZ 2.81Å; Y58-A105 HydrophobicContact CD1-CB 3.74Å; Y58-A105 HydrophobicContact CE1-CB 3.97Å; Y58-A105 HydrophobicContact CG-CB 4.42Å
59P96.8Very high97.8Very high111 Ų11154 Ų5472%0.72130%0.298SS*.THydrogen-bonded Turntrans-53.5125.3178.1-27.135.5000112.6E61P59-E61 VanDerWaalsContact C-N 3.27Å; P59-E61 PolarHBondContact O-N 2.95Å
60G97.6Very high98Very high91 Ų9150.5 Ų50.594%0.93829%0.289SS*.THydrogen-bonded Turntrans80.1-0.9179.600000115.4Y58Y58-G60 PolarHBondContact O-N 2.85Å
61E97.2Very high98.1Very high92 Ų9257 Ų5743%0.4332%0.317SS..SBendtrans-107165.9178.5-61.7-174.6-157.300112.1Q57 Y58 P59 Q64Q57-E61 VanDerWaalsContact CG-O 3.28Å; Q57-E61 WeakPolarHBondContact CG-O 3.39Å; Q57-E61 PolarHBondContact NE2-O 3.09Å; Y58-E61 PolarHBondContact O-N 2.72Å; P59-E61 VanDerWaalsContact C-N 3.27Å; P59-E61 PolarHBondContact O-N 2.95Å; E61-Q64 PolarHBondContact OE2-NE2 2.71Å
62G97.5Very high98Very high43 Ų4357.4 Ų57.444%0.44332%0.322SS..  trans-82.9163.7168.600000112.1Q64G62-Q64 PolarHBondContact O-N 2.92Å
63P98Very high97.9Very high79 Ų7963.6 Ų63.651%0.51336%0.355SS..  trans-58.8131.3173.9-22.733.6000112Y55Y55-P63 HydrophobicContact CD1-CB 4.45Å
64Q98.3Very high97.9Very high89 Ų8964.3 Ų64.342%0.41636%0.36SS..EExtended strand (participates in β ladder)trans-120.7144.9178.8-66.4171.310.200109.9Y55 V56 E61 G62 H66Y55-Q64 CarbonylContact C-O 3.59Å; Y55-Q64 WeakPolarHBondContact CA-O 3.45Å; V56-Q64 HydrophobicContact CG1-CB 4.46Å; V56-Q64 PolarHBondContact N-O 3.36Å; V56-Q64 PolarHBondContact O-N 2.82Å; E61-Q64 PolarHBondContact OE2-NE2 2.71Å; G62-Q64 PolarHBondContact O-N 2.92Å; Q64-H66 PolarHBondContact O-N 2.84Å
65L98.5Very high97.9Very high85 Ų8567.9 Ų67.945%0.44538%0.375SS..EExtended strand (participates in β ladder)trans-64.6120176-179.865.3000110F53 Y55 L67 K68F53-L65 HydrophobicContact CB-CD1 4.23Å; F53-L65 HydrophobicContact CD1-CD1 3.82Å; F53-L65 HydrophobicContact CG-CD1 4.49Å; Y55-L65 HydrophobicContact CE1-CB 4.27Å; Y55-L65 HydrophobicContact CE1-CD1 4.37Å; L65-L67 WeakPolarHBondContact CD1-O 3.44Å; L65-K68 HydrophobicContact CD1-CB 4.44Å; L65-K68 HydrophobicContact CD2-CD 4.28Å
66H98.3Very high97.9Very high8 Ų864.3 Ų64.34%0.03736%0.363CS..EExtended strand (participates in β ladder)trans-98.9-53.9-179.9-169.858000111.9W54 V56 Q64 N78 F81 Y107W54-H66 HydrophobicContact CB-CB 4.43Å; W54-H66 WeakPolarHBondContact O-CA 3.19Å; W54-H66 VanDerWaalsContact O-CB 3.29Å; W54-H66 WeakPolarHBondContact O-CB 3.27Å; W54-H66 PolarHBondContact O-N 2.81Å; V56-H66 HydrophobicContact CB-CB 3.97Å; V56-H66 HydrophobicContact CG1-CB 3.83Å; Q64-H66 PolarHBondContact O-N 2.84Å; H66-N78 VanDerWaalsContact O-CB 3.25Å; H66-N78 WeakPolarHBondContact O-CB 3.18Å; H66-N78 PolarHBondContact O-ND2 3.18Å; H66-F81 AromaticContact CE1-CD2 3.79Å; H66-F81 WeakPolarHBondContact NE2-CB 2.97Å; H66-F81 AromaticContact NE2-CD2 3.25Å; H66-F81 WeakPolarHBondContact NE2-CD2 3.29Å; H66-F81 AromaticContact NE2-CG 3.43Å; H66-F81 WeakPolarHBondContact NE2-CG 3.25Å; H66-Y107 AromaticContact CD2-CE1 3.95Å
67L98.5Very high97.8Very high6 Ų672.6 Ų72.63%0.03139%0.394CS..EExtended strand (participates in β ladder)trans-135.5154.9177.5-55.2175.4000110.4F53 W54 L65 N78 F81 A83 L94F53-L67 WeakPolarHBondContact CA-O 3.3Å; W54-L67 HydrophobicContact CB-CB 4.11Å; W54-L67 HydrophobicContact CB-CG 4.45Å; W54-L67 PolarHBondContact N-O 2.81Å; W54-L67 PolarHBondContact O-N 3.07Å; L65-L67 WeakPolarHBondContact CD1-O 3.44Å; L67-N78 HydrophobicContact CD2-CB 3.42Å; L67-N78 VanDerWaalsContact CD2-CB 3.42Å; L67-F81 HydrophobicContact CD1-CB 4.3Å; L67-A83 HydrophobicContact CD1-CB 3.72Å; L67-L94 HydrophobicContact CD1-CD1 3.31Å; L67-L94 HydrophobicContact CG-CD1 4.37Å
68K98.3Very high97.8Very high116 Ų11672.7 Ų72.750%0.50440%0.396SS..EExtended strand (participates in β ladder)trans-144.7152.6169.363.8174.5179.8-177.60111.8L52 F53 L65 M70L52-K68 CarbonylContact O-C 3.45Å; L52-K68 VanDerWaalsContact O-CA 3.27Å; L52-K68 WeakPolarHBondContact O-CA 3.21Å; F53-K68 HydrophobicContact CD1-CB 3.75Å; F53-K68 HydrophobicContact CE1-CB 4.03Å; L65-K68 HydrophobicContact CD1-CB 4.44Å; L65-K68 HydrophobicContact CD2-CD 4.28Å; K68-M70 HydrophobicContact CD-SD 4.31Å
69A98.4Very high97.8Very high2 Ų276.9 Ų76.92%0.01742%0.416CS..EExtended strand (participates in β ladder)trans-139.8127.6170.300000108.7S51 L52 D74 Y85 F92S51-A69 WeakPolarHBondContact CA-O 3.18Å; L52-A69 PolarHBondContact N-O 2.9Å; L52-A69 PolarHBondContact O-N 2.81Å; A69-D74 HydrophobicContact CB-CB 3.78Å; A69-Y85 HydrophobicContact CB-CD1 4.05Å; A69-Y85 HydrophobicContact CB-CG 4.48Å; A69-F92 HydrophobicContact CB-CD2 4.36Å; A69-F92 HydrophobicContact CB-CE2 3.45Å; A69-F92 VanDerWaalsContact CB-CE2 3.45Å; A69-F92 HydrophobicContact CB-CZ 3.68Å
70M97.7Very high97.8Very high104 Ų10474.5 Ų74.551%0.51241%0.411SS..  trans-93.5-23.8-170.7-59.3-56.5-57.200112.5S51 K68 D74S51-M70 VanDerWaalsContact OG-CE 3.3Å; S51-M70 WeakPolarHBondContact OG-CE 3.27Å; K68-M70 HydrophobicContact CD-SD 4.31Å; M70-D74 PolarHBondContact N-OD2 2.86Å
71K97.1Very high97.9Very high140 Ų14070.3 Ų70.361%0.60937%0.367SS*.SBendtrans-149164.8-179.258.7178.5179-175.20111.3N73 D74 Y85K71-N73 PolarHBondContact O-N 2.82Å; K71-D74 WeakPolarHBondContact CE-OD1 3.47Å; K71-D74 VanDerWaalsContact CG-CG 3.45Å; K71-D74 VanDerWaalsContact CG-OD1 3.32Å; K71-D74 WeakPolarHBondContact CG-OD1 3.36Å; K71-D74 VanDerWaalsContact CG-OD2 3.31Å; K71-D74 WeakPolarHBondContact CG-OD2 3.5Å; K71-D74 PolarHBondContact N-OD2 3.19Å; K71-D74 VanDerWaalsContact N-OD2 3.1Å; K71-D74 WeakPolarHBondContact O-CB 3.43Å; K71-D74 PolarHBondContact O-N 2.9Å; K71-Y85 WeakPolarHBondContact O-CD1 3.25Å
72A96.7Very high98Very high30 Ų3068.3 Ų68.325%0.24836%0.358CS..THydrogen-bonded Turntrans-51.6140.2176.600000112.1D74 Y85 K87A72-D74 PolarHBondContact O-N 3.13Å; A72-Y85 HydrophobicContact CB-CD2 4.48Å; A72-Y85 HydrophobicContact CB-CE2 4.31Å; A72-K87 HydrophobicContact CB-CB 3.83Å; A72-K87 HydrophobicContact CB-CD 4.36Å
73N97.2Very high98Very high130 Ų13066.3 Ų66.370%0.69534%0.337SS*.THydrogen-bonded Turntrans67.81.7-175.2-48.9-52.3000115.5K71 Y85K71-N73 PolarHBondContact O-N 2.82Å; N73-Y85 PolarHBondContact N-O 2.01Å
74D98.2Very high98.1Very high46 Ų4664.7 Ų64.725%0.24632%0.323CS..  trans-67144.8164.2-75.2-6.1000109.5A69 M70 K71 A72 Y85A69-D74 HydrophobicContact CB-CB 3.78Å; M70-D74 PolarHBondContact N-OD2 2.86Å; K71-D74 WeakPolarHBondContact CE-OD1 3.47Å; K71-D74 VanDerWaalsContact CG-CG 3.45Å; K71-D74 VanDerWaalsContact CG-OD1 3.32Å; K71-D74 WeakPolarHBondContact CG-OD1 3.36Å; K71-D74 VanDerWaalsContact CG-OD2 3.31Å; K71-D74 WeakPolarHBondContact CG-OD2 3.5Å; K71-D74 PolarHBondContact N-OD2 3.19Å; K71-D74 VanDerWaalsContact N-OD2 3.1Å; K71-D74 WeakPolarHBondContact O-CB 3.43Å; K71-D74 PolarHBondContact O-N 2.9Å; A72-D74 PolarHBondContact O-N 3.13Å; D74-Y85 WeakPolarHBondContact O-CB 3.36Å; D74-Y85 PolarHBondContact O-N 2.88Å
75K98.3Very high98.1Very high75 Ų7560.6 Ų60.633%0.32630%0.304SS..EExtended strand (participates in β ladder)trans-119.8120.6174.4-177.1-179.6-79.8-151.20109.7R77 E82 A83 M84K75-R77 HydrophobicContact CD-CG 4.28Å; K75-R77 HydrophobicContact CG-CG 4.23Å; K75-E82 HydrophobicContact CD-CB 4.35Å; K75-E82 WeakPolarHBondContact CD-OE2 3.26Å; K75-E82 HydrophobicContact CG-CB 4.48Å; K75-E82 IonicContact NZ-OE1 2.72Å; K75-E82 PolarHBondContact NZ-OE1 3.09Å; K75-E82 IonicContact NZ-OE2 3.06Å; K75-E82 PolarHBondContact NZ-OE2 2.8Å; K75-A83 CarbonylContact C-O 3.6Å; K75-A83 WeakPolarHBondContact CA-O 3.36Å; K75-M84 HydrophobicContact CB-CE 4.05Å; K75-M84 HydrophobicContact CB-SD 4.08Å; K75-M84 HydrophobicContact CD-CE 4.39Å; K75-M84 HydrophobicContact CG-CE 4.49Å
76G98.1Very high98.1Very high6 Ų662.3 Ų62.36%0.06231%0.305CS..EExtended strand (participates in β ladder)trans-79.3139.6168.300000110.2E82 A83G76-E82 VanDerWaalsContact O-CA 3.24Å; G76-E82 WeakPolarHBondContact O-CA 3.37Å; G76-A83 PolarHBondContact N-O 3.45Å; G76-A83 PolarHBondContact O-N 3.05Å
77R98.2Very high98Very high177 Ų17766.2 Ų66.267%0.66832%0.321SS*.EExtended strand (participates in β ladder)trans-139.3135.1171.6-66.5-173.6170.6144.5-6.9111.8K75 F81 E82K75-R77 HydrophobicContact CD-CG 4.28Å; K75-R77 HydrophobicContact CG-CG 4.23Å; R77-F81 VanDerWaalsContact CA-O 3.32Å; R77-F81 WeakPolarHBondContact CA-O 3.04Å; R77-E82 HydrophobicContact CG-CB 3.94Å; R77-E82 IonicContact CZ-OE2 3.64Å; R77-E82 IonicContact NE-OE2 3.09Å; R77-E82 PolarHBondContact NE-OE2 3.32Å; R77-E82 VanDerWaalsContact NE-OE2 3.09Å; R77-E82 IonicContact NH2-OE2 3.24Å; R77-E82 PolarHBondContact NH2-OE2 2.85Å
78N98.2Very high97.9Very high62 Ų6274.5 Ų74.533%0.33236%0.36SS..EExtended strand (participates in β ladder)trans-164.2136.7175.9-169.513.8000110.5H66 L67 G80 F81H66-N78 VanDerWaalsContact O-CB 3.25Å; H66-N78 WeakPolarHBondContact O-CB 3.18Å; H66-N78 PolarHBondContact O-ND2 3.18Å; L67-N78 HydrophobicContact CD2-CB 3.42Å; L67-N78 VanDerWaalsContact CD2-CB 3.42Å; N78-G80 PolarHBondContact O-N 3.49Å; N78-F81 PolarHBondContact N-O 2.98Å; N78-F81 WeakPolarHBondContact O-CA 3.26Å; N78-F81 WeakPolarHBondContact O-CB 3.37Å; N78-F81 PolarHBondContact O-N 2.85Å
79K96.8Very high97.8Very high123 Ų12373 Ų7354%0.53536%0.361SS..THydrogen-bonded Turntrans46.437.6177.9-59.3-173.8-178-179.20115.3Y58 F81 K96Y58-K79 PolarHBondContact OH-NZ 2.81Å; K79-F81 PolarHBondContact O-N 3.31Å; K79-K96 PolarHBondContact O-NZ 3.01Å; K79-K96 VanDerWaalsContact O-NZ 3.09Å
80G97.7Very high97.8Very high61 Ų6175.9 Ų75.963%0.62938%0.378SS*.THydrogen-bonded Turntrans79.2-5.5-178.600000115.2N78N78-G80 PolarHBondContact O-N 3.49Å
81F98.7Very high97.8Very high3 Ų371 Ų711%0.01336%0.355CS..EExtended strand (participates in β ladder)trans-80.8147.5167.5-68.6-90.6000111L38 H66 L67 R77 N78 K79 L94 E95 K96 D103 Y107L38-F81 HydrophobicContact CD2-CE1 4.2Å; H66-F81 AromaticContact CE1-CD2 3.79Å; H66-F81 WeakPolarHBondContact NE2-CB 2.97Å; H66-F81 AromaticContact NE2-CD2 3.25Å; H66-F81 WeakPolarHBondContact NE2-CD2 3.29Å; H66-F81 AromaticContact NE2-CG 3.43Å; H66-F81 WeakPolarHBondContact NE2-CG 3.25Å; L67-F81 HydrophobicContact CD1-CB 4.3Å; R77-F81 VanDerWaalsContact CA-O 3.32Å; R77-F81 WeakPolarHBondContact CA-O 3.04Å; N78-F81 PolarHBondContact N-O 2.98Å; N78-F81 WeakPolarHBondContact O-CA 3.26Å; N78-F81 WeakPolarHBondContact O-CB 3.37Å; N78-F81 PolarHBondContact O-N 2.85Å; K79-F81 PolarHBondContact O-N 3.31Å; F81-L94 HydrophobicContact CB-CD1 3.92Å; F81-L94 HydrophobicContact CD1-CD1 3.82Å; F81-L94 HydrophobicContact CD1-CD2 3.98Å; F81-L94 HydrophobicContact CD1-CG 3.73Å; F81-L94 HydrophobicContact CE1-CD2 4.14Å; F81-L94 HydrophobicContact CE1-CG 4.32Å; F81-L94 HydrophobicContact CG-CD1 4.21Å; F81-E95 CarbonylContact C-O 3.59Å; F81-E95 VanDerWaalsContact CA-O 3.27Å; F81-E95 WeakPolarHBondContact CA-O 3.2Å; F81-K96 HydrophobicContact CD1-CB 3.65Å; F81-K96 HydrophobicContact CD1-CD 3.94Å; F81-K96 HydrophobicContact CD1-CG 4.39Å; F81-K96 HydrophobicContact CD2-CD 3.8Å; F81-K96 HydrophobicContact CE1-CB 3.76Å; F81-K96 HydrophobicContact CE1-CD 3.66Å; F81-K96 HydrophobicContact CE1-CG 4.36Å; F81-K96 HydrophobicContact CE2-CD 3.51Å; F81-K96 HydrophobicContact CG-CB 4.25Å; F81-K96 HydrophobicContact CG-CD 4.01Å; F81-K96 HydrophobicContact CZ-CB 4.42Å; F81-K96 HydrophobicContact CZ-CD 3.43Å; F81-K96 VanDerWaalsContact CZ-CD 3.43Å; F81-D103 HydrophobicContact CE2-CB 4.32Å; F81-D103 WeakPolarHBondContact CE2-OD1 3.27Å; F81-D103 HydrophobicContact CZ-CB 3.98Å; F81-Y107 HydrophobicContact CE1-CE1 4.42Å; F81-Y107 WeakPolarHBondContact CE2-OH 3.03Å; F81-Y107 HydrophobicContact CZ-CE1 4.27Å; F81-Y107 AromaticContact CZ-CZ 3.83Å; F81-Y107 WeakPolarHBondContact CZ-OH 3.31Å
82E98.7Very high97.9Very high50 Ų5064.4 Ų64.423%0.23433%0.326CS..EExtended strand (participates in β ladder)trans-135.7154.9167.562.5172.4-136.900112.8K75 G76 R77 E95K75-E82 HydrophobicContact CD-CB 4.35Å; K75-E82 WeakPolarHBondContact CD-OE2 3.26Å; K75-E82 HydrophobicContact CG-CB 4.48Å; K75-E82 IonicContact NZ-OE1 2.72Å; K75-E82 PolarHBondContact NZ-OE1 3.09Å; K75-E82 IonicContact NZ-OE2 3.06Å; K75-E82 PolarHBondContact NZ-OE2 2.8Å; G76-E82 VanDerWaalsContact O-CA 3.24Å; G76-E82 WeakPolarHBondContact O-CA 3.37Å; R77-E82 HydrophobicContact CG-CB 3.94Å; R77-E82 IonicContact CZ-OE2 3.64Å; R77-E82 IonicContact NE-OE2 3.09Å; R77-E82 PolarHBondContact NE-OE2 3.32Å; R77-E82 VanDerWaalsContact NE-OE2 3.09Å; R77-E82 IonicContact NH2-OE2 3.24Å; R77-E82 PolarHBondContact NH2-OE2 2.85Å; E82-E95 HydrophobicContact CG-CB 4.33Å; E82-E95 PolarHBondContact N-O 3.1Å; E82-E95 PolarHBondContact O-N 3.36Å
83A98.8Very high98Very high1 Ų165.3 Ų65.31%0.00833%0.325CS..EExtended strand (participates in β ladder)trans-145.9127172.600000109.5L67 K75 G76 F92 H93L67-A83 HydrophobicContact CD1-CB 3.72Å; K75-A83 CarbonylContact C-O 3.6Å; K75-A83 WeakPolarHBondContact CA-O 3.36Å; G76-A83 PolarHBondContact N-O 3.45Å; G76-A83 PolarHBondContact O-N 3.05Å; A83-F92 HydrophobicContact CB-CD1 4.18Å; A83-F92 HydrophobicContact CB-CD2 3.85Å; A83-F92 HydrophobicContact CB-CE1 3.89Å; A83-F92 HydrophobicContact CB-CE2 3.52Å; A83-F92 HydrophobicContact CB-CG 4.17Å; A83-F92 HydrophobicContact CB-CZ 3.54Å; A83-F92 VanDerWaalsContact O-CE2 3.27Å; A83-F92 WeakPolarHBondContact O-CE2 3.41Å; A83-H93 WeakPolarHBondContact CA-O 3.32Å; A83-H93 WeakPolarHBondContact CB-O 3.33Å
84M98.6Very high98Very high45 Ų4559.1 Ų59.122%0.22229%0.292CS..EExtended strand (participates in β ladder)trans-99.2126.7179.4179.662.584.400110.2K75 R86K75-M84 HydrophobicContact CB-CE 4.05Å; K75-M84 HydrophobicContact CB-SD 4.08Å; K75-M84 HydrophobicContact CD-CE 4.39Å; K75-M84 HydrophobicContact CG-CE 4.49Å; M84-R86 HydrophobicContact CB-CG 4.27Å; M84-R86 HydrophobicContact CG-CG 3.75Å; M84-R86 PolarHBondContact O-N 2.92Å; M84-R86 VanDerWaalsContact O-N 3.1Å
85Y98.6Very high98.1Very high2 Ų259.4 Ų59.41%0.00829%0.291CS..  trans-75.4100.6170.9-175.7161.9000109.5Y44 P50 L52 A69 K71 A72 N73 D74 K87Y44-Y85 HydrophobicContact CE1-CD2 4.5Å; Y44-Y85 HydrophobicContact CE1-CE2 4.13Å; Y44-Y85 AromaticContact CZ-CE2 3.98Å; Y44-Y85 WeakPolarHBondContact OH-CE2 3.09Å; P50-Y85 WeakPolarHBondContact CD-OH 3.3Å; P50-Y85 WeakPolarHBondContact O-CE1 3.36Å; P50-Y85 PolarHBondContact O-OH 2.79Å; L52-Y85 HydrophobicContact CD1-CD1 3.7Å; L52-Y85 HydrophobicContact CD1-CD2 3.58Å; L52-Y85 HydrophobicContact CD1-CE1 3.9Å; L52-Y85 HydrophobicContact CD1-CE2 3.81Å; L52-Y85 HydrophobicContact CD1-CG 3.55Å; L52-Y85 HydrophobicContact CG-CD1 4.12Å; L52-Y85 HydrophobicContact CG-CE1 4.1Å; L52-Y85 HydrophobicContact CG-CG 4.45Å; A69-Y85 HydrophobicContact CB-CD1 4.05Å; A69-Y85 HydrophobicContact CB-CG 4.48Å; K71-Y85 WeakPolarHBondContact O-CD1 3.25Å; A72-Y85 HydrophobicContact CB-CD2 4.48Å; A72-Y85 HydrophobicContact CB-CE2 4.31Å; N73-Y85 PolarHBondContact N-O 2.01Å; D74-Y85 WeakPolarHBondContact O-CB 3.36Å; D74-Y85 PolarHBondContact O-N 2.88Å; Y85-K87 HydrophobicContact CE2-CB 4.29Å
86R98.3Very high98.1Very high122 Ų12256.5 Ų56.546%0.4628%0.279SS..BIsolated β-bridgetrans-101.4100.9176.6-60.5-179.3-178-84.22110.8M84 T89 T90 S91M84-R86 HydrophobicContact CB-CG 4.27Å; M84-R86 HydrophobicContact CG-CG 3.75Å; M84-R86 PolarHBondContact O-N 2.92Å; M84-R86 VanDerWaalsContact O-N 3.1Å; R86-T89 WeakPolarHBondContact CB-OG1 3.28Å; R86-T90 WeakPolarHBondContact O-CA 3.41Å; R86-T90 PolarHBondContact O-N 2.93Å; R86-T90 VanDerWaalsContact O-N 3.08Å; R86-S91 PolarHBondContact N-O 2.63Å; R86-S91 PolarHBondContact O-N 2.92Å
87K96.6Very high98.1Very high89 Ų8963 Ų6339%0.38731%0.312SS..THydrogen-bonded Turntrans-64-42.4179.6-172-169.3176.5-158.20112.8Y49 A72 Y85 T89 T90Y49-K87 HydrophobicContact CE1-CD 4.31Å; Y49-K87 VanDerWaalsContact CE1-CE 3.5Å; A72-K87 HydrophobicContact CB-CB 3.83Å; A72-K87 HydrophobicContact CB-CD 4.36Å; Y85-K87 HydrophobicContact CE2-CB 4.29Å; K87-T89 VanDerWaalsContact C-N 3.29Å; K87-T89 PolarHBondContact O-N 2.92Å; K87-T90 PolarHBondContact O-N 2.94Å; K87-T90 VanDerWaalsContact O-N 3.14Å
88E95.9Very high98.1Very high180 Ų18057.2 Ų57.284%0.84130%0.299SS*.THydrogen-bonded Turntrans-63.9-34.3-175.2-58.3-58.9162.100113.1
89T97.2Very high98.1Very high85 Ų8554.7 Ų54.752%0.52129%0.286SS..THydrogen-bonded Turntrans-102.39.117855.90000112.6R86 K87 S91R86-T89 WeakPolarHBondContact CB-OG1 3.28Å; K87-T89 VanDerWaalsContact C-N 3.29Å; K87-T89 PolarHBondContact O-N 2.92Å; T89-S91 VanDerWaalsContact C-N 3.26Å; T89-S91 PolarHBondContact O-N 3.06Å; T89-S91 VanDerWaalsContact O-N 3.17Å; T89-S91 PolarHBondContact OG1-OG 2.84Å
90T97.6Very high98.1Very high62 Ų6253.7 Ų53.738%0.3828%0.283SS..THydrogen-bonded Turntrans41.850.1-175.360.20000113.5S43 Y44 R86 K87S43-T90 CarbonylContact C-O 3.58Å; S43-T90 WeakPolarHBondContact CA-O 3.36Å; Y44-T90 VanDerWaalsContact CD1-C 3.48Å; Y44-T90 VanDerWaalsContact CD1-O 3.26Å; Y44-T90 WeakPolarHBondContact CD1-O 3.27Å; Y44-T90 HydrophobicContact CE2-CG2 4.21Å; Y44-T90 PolarHBondContact N-O 2.92Å; Y44-T90 WeakPolarHBondContact O-CB 3.2Å; Y44-T90 PolarHBondContact O-OG1 2.78Å; R86-T90 WeakPolarHBondContact O-CA 3.41Å; R86-T90 PolarHBondContact O-N 2.93Å; R86-T90 VanDerWaalsContact O-N 3.08Å; K87-T90 PolarHBondContact O-N 2.94Å; K87-T90 VanDerWaalsContact O-N 3.14Å
91S98.3Very high98Very high3 Ų358.4 Ų58.42%0.02129%0.288CS..BIsolated β-bridgetrans-134.1154.9-17170.20000116C42 R86 T89 H93C42-S91 WeakPolarHBondContact O-CA 3.04Å; C42-S91 WeakPolarHBondContact O-CB 3.24Å; R86-S91 PolarHBondContact N-O 2.63Å; R86-S91 PolarHBondContact O-N 2.92Å; T89-S91 VanDerWaalsContact C-N 3.26Å; T89-S91 PolarHBondContact O-N 3.06Å; T89-S91 VanDerWaalsContact O-N 3.17Å; T89-S91 PolarHBondContact OG1-OG 2.84Å; S91-H93 WeakPolarHBondContact CB-CE1 3.42Å
92F98.5Very high97.9Very high0 Ų062.1 Ų62.10%032%0.315CS..  trans-146.857.9177.3-165.9-125.5000110.6C42 L52 W54 A69 A83C42-F92 PolarHBondContact O-N 3.24Å; L52-F92 HydrophobicContact CB-CB 4.19Å; L52-F92 HydrophobicContact CB-CD1 3.62Å; L52-F92 HydrophobicContact CB-CD2 4.18Å; L52-F92 HydrophobicContact CB-CE1 3.95Å; L52-F92 HydrophobicContact CB-CE2 4.49Å; L52-F92 HydrophobicContact CB-CG 3.75Å; L52-F92 HydrophobicContact CB-CZ 4.38Å; L52-F92 HydrophobicContact CD1-CB 3.71Å; L52-F92 HydrophobicContact CD1-CD2 4.24Å; L52-F92 HydrophobicContact CD1-CG 4.01Å; L52-F92 HydrophobicContact CG-CB 4.47Å; L52-F92 HydrophobicContact CG-CG 4.49Å; W54-F92 AromaticContact CD1-CD1 3.48Å; W54-F92 VanDerWaalsContact CD1-CD1 3.48Å; W54-F92 AromaticContact CD1-CE1 3.41Å; W54-F92 VanDerWaalsContact CD1-CE1 3.41Å; W54-F92 HydrophobicContact CG-CE1 4.4Å; W54-F92 AromaticContact NE1-CD1 3.55Å; W54-F92 AromaticContact NE1-CE1 3.98Å; W54-F92 PolarHBondContact NE1-O 3.06Å; A69-F92 HydrophobicContact CB-CD2 4.36Å; A69-F92 HydrophobicContact CB-CE2 3.45Å; A69-F92 VanDerWaalsContact CB-CE2 3.45Å; A69-F92 HydrophobicContact CB-CZ 3.68Å; A83-F92 HydrophobicContact CB-CD1 4.18Å; A83-F92 HydrophobicContact CB-CD2 3.85Å; A83-F92 HydrophobicContact CB-CE1 3.89Å; A83-F92 HydrophobicContact CB-CE2 3.52Å; A83-F92 HydrophobicContact CB-CG 4.17Å; A83-F92 HydrophobicContact CB-CZ 3.54Å; A83-F92 VanDerWaalsContact O-CE2 3.27Å; A83-F92 WeakPolarHBondContact O-CE2 3.41Å
93H98.7Very high97.9Very high50 Ų5060.5 Ų60.523%0.23131%0.308CS..  trans-63.5139.5-177.3-53.4-24.7000111.2I39 V40 C42 A83 S91I39-H93 HydrophobicContact CG2-CB 4.28Å; V40-H93 WeakPolarHBondContact O-CA 3.41Å; C42-H93 PolarHBondContact N-ND1 3.09Å; C42-H93 PolarHBondContact O-CE1 2.88Å; C42-H93 VanDerWaalsContact O-CE1 3.31Å; C42-H93 PolarHBondContact O-ND1 2.72Å; A83-H93 WeakPolarHBondContact CA-O 3.32Å; A83-H93 WeakPolarHBondContact CB-O 3.33Å; S91-H93 WeakPolarHBondContact CB-CE1 3.42Å
94L98.7Very high97.8Very high0 Ų064.3 Ų64.30%033%0.334CS..EExtended strand (participates in β ladder)trans-89.7122.9174.3-175.769.2000108.7I39 V40 W54 L67 F81 Y107I39-L94 CarbonylContact C-O 3.53Å; I39-L94 WeakPolarHBondContact CA-O 3.45Å; V40-L94 HydrophobicContact CB-CB 4.19Å; V40-L94 PolarHBondContact N-O 2.75Å; V40-L94 PolarHBondContact O-N 3.03Å; W54-L94 HydrophobicContact CD2-CB 4.02Å; W54-L94 HydrophobicContact CD2-CD1 4.4Å; W54-L94 HydrophobicContact CD2-CD2 4.24Å; W54-L94 HydrophobicContact CD2-CG 4.47Å; W54-L94 HydrophobicContact CE3-CD2 4.23Å; W54-L94 HydrophobicContact CG-CB 4.44Å; W54-L94 HydrophobicContact CG-CD1 4.08Å; W54-L94 HydrophobicContact CH2-CB 4.28Å; W54-L94 HydrophobicContact CZ2-CB 3.68Å; L67-L94 HydrophobicContact CD1-CD1 3.31Å; L67-L94 HydrophobicContact CG-CD1 4.37Å; F81-L94 HydrophobicContact CB-CD1 3.92Å; F81-L94 HydrophobicContact CD1-CD1 3.82Å; F81-L94 HydrophobicContact CD1-CD2 3.98Å; F81-L94 HydrophobicContact CD1-CG 3.73Å; F81-L94 HydrophobicContact CE1-CD2 4.14Å; F81-L94 HydrophobicContact CE1-CG 4.32Å; F81-L94 HydrophobicContact CG-CD1 4.21Å; L94-Y107 HydrophobicContact CD2-CD1 3.42Å; L94-Y107 VanDerWaalsContact CD2-CD1 3.42Å; L94-Y107 HydrophobicContact CD2-CE1 3.85Å; L94-Y107 HydrophobicContact CD2-CG 3.91Å
95E98.6Very high97.7Very high51 Ų5163.6 Ų63.624%0.23834%0.336CS..EExtended strand (participates in β ladder)trans-124.1143.7-174.7-60.5176-156.400110L38 I39 F81 E82L38-E95 CarbonylContact O-C 3.54Å; L38-E95 WeakPolarHBondContact O-CA 3.33Å; I39-E95 HydrophobicContact CG1-CG 4.23Å; I39-E95 HydrophobicContact CG2-CG 4.31Å; F81-E95 CarbonylContact C-O 3.59Å; F81-E95 VanDerWaalsContact CA-O 3.27Å; F81-E95 WeakPolarHBondContact CA-O 3.2Å; E82-E95 HydrophobicContact CG-CB 4.33Å; E82-E95 PolarHBondContact N-O 3.1Å; E82-E95 PolarHBondContact O-N 3.36Å
96K98.5Very high97.7Very high14 Ų1467.1 Ų67.16%0.06136%0.358CS..EExtended strand (participates in β ladder)trans-148.9129.5171179.6161.3-177.3160.70110S37 L38 K79 F81 S98 D103S37-K96 CarbonylContact C-O 3.51Å; S37-K96 WeakPolarHBondContact CA-O 3.36Å; L38-K96 PolarHBondContact N-O 2.9Å; L38-K96 PolarHBondContact O-N 3.39Å; K79-K96 PolarHBondContact O-NZ 3.01Å; K79-K96 VanDerWaalsContact O-NZ 3.09Å; F81-K96 HydrophobicContact CD1-CB 3.65Å; F81-K96 HydrophobicContact CD1-CD 3.94Å; F81-K96 HydrophobicContact CD1-CG 4.39Å; F81-K96 HydrophobicContact CD2-CD 3.8Å; F81-K96 HydrophobicContact CE1-CB 3.76Å; F81-K96 HydrophobicContact CE1-CD 3.66Å; F81-K96 HydrophobicContact CE1-CG 4.36Å; F81-K96 HydrophobicContact CE2-CD 3.51Å; F81-K96 HydrophobicContact CG-CB 4.25Å; F81-K96 HydrophobicContact CG-CD 4.01Å; F81-K96 HydrophobicContact CZ-CB 4.42Å; F81-K96 HydrophobicContact CZ-CD 3.43Å; F81-K96 VanDerWaalsContact CZ-CD 3.43Å; K96-S98 WeakPolarHBondContact CE-O 3.49Å; K96-S98 PolarHBondContact O-N 3.08Å; K96-D103 WeakPolarHBondContact CE-OD2 3.19Å; K96-D103 IonicContact NZ-OD1 2.72Å; K96-D103 PolarHBondContact NZ-OD1 3.02Å; K96-D103 IonicContact NZ-OD2 2.71Å; K96-D103 PolarHBondContact NZ-OD2 3.02Å
97D98.3Very high97.7Very high142 Ų14262.6 Ų62.676%0.75934%0.34SS*.SBendtrans-71.3-31.5-174.1-66.6-25000113.9S37S37-D97 WeakPolarHBondContact CA-O 3.26Å; S37-D97 PolarHBondContact N-O 3.14Å
98S98.2Very high97.8Very high57 Ų5762 Ų6240%0.39934%0.338SS..SBendtrans-145.7105.6-178.1172.30000109D36 K96D36-S98 WeakPolarHBondContact O-CA 3.48Å; K96-S98 WeakPolarHBondContact CE-O 3.49Å; K96-S98 PolarHBondContact O-N 3.08Å
99V98.1Very high97.9Very high8 Ų853.9 Ų53.95%0.04830%0.301CS..  trans-72.9152.3175.1-63.20000112.1P32 S33 G35 D36 L38P32-V99 HydrophobicContact CB-CG2 3.91Å; P32-V99 HydrophobicContact CG-CB 4.31Å; P32-V99 HydrophobicContact CG-CG1 4.03Å; P32-V99 HydrophobicContact CG-CG2 3.79Å; S33-V99 WeakPolarHBondContact O-CG2 3.24Å; G35-V99 PolarHBondContact N-O 3.31Å; D36-V99 HydrophobicContact CB-CG2 4.44Å; D36-V99 WeakPolarHBondContact O-CG2 3.44Å; D36-V99 PolarHBondContact O-N 2.79Å; L38-V99 HydrophobicContact CB-CG1 3.41Å; L38-V99 VanDerWaalsContact CB-CG1 3.41Å; L38-V99 HydrophobicContact CD2-CG1 3.87Å; L38-V99 HydrophobicContact CG-CG1 4.26Å
100Q97.8Very high97.9Very high102 Ų10251.2 Ų51.248%0.47729%0.288SS..  trans-130.1158.1176.2-61.2174.224.600109.6S102 D103Q100-S102 PolarHBondContact O-N 3.17Å; Q100-S102 VanDerWaalsContact O-N 3.12Å; Q100-D103 PolarHBondContact N-OD2 2.88Å; Q100-D103 VanDerWaalsContact O-CB 3.24Å; Q100-D103 WeakPolarHBondContact O-CB 3.35Å; Q100-D103 PolarHBondContact O-N 2.9Å
101E96.3Very high97.9Very high160 Ų16049.9 Ų49.975%0.74828%0.278SS*.G310 helixtrans-54.3-36177.5-171-176.4179.200112.3D103 S104E101-D103 PolarHBondContact O-N 2.95Å; E101-D103 VanDerWaalsContact O-N 3.11Å; E101-S104 VanDerWaalsContact O-CB 3.25Å; E101-S104 WeakPolarHBondContact O-CB 3.34Å; E101-S104 PolarHBondContact O-N 3.14Å; E101-S104 PolarHBondContact O-OG 2.77Å
102S96.4Very high97.7Very high82 Ų8255 Ų5557%0.57331%0.314SS*.G310 helixtrans-65.1-9.9177.370.20000115.2Q100 S104Q100-S102 PolarHBondContact O-N 3.17Å; Q100-S102 VanDerWaalsContact O-N 3.12Å; S102-S104 VanDerWaalsContact C-N 3.28Å
103D97.7Very high97.7Very high16 Ų1657.8 Ų57.89%0.08633%0.33CS..G310 helixtrans-83.4-4.5173.3-62.1-42.1000113F81 K96 Q100 E101 A105 Y107F81-D103 HydrophobicContact CE2-CB 4.32Å; F81-D103 WeakPolarHBondContact CE2-OD1 3.27Å; F81-D103 HydrophobicContact CZ-CB 3.98Å; K96-D103 WeakPolarHBondContact CE-OD2 3.19Å; K96-D103 IonicContact NZ-OD1 2.72Å; K96-D103 PolarHBondContact NZ-OD1 3.02Å; K96-D103 IonicContact NZ-OD2 2.71Å; K96-D103 PolarHBondContact NZ-OD2 3.02Å; Q100-D103 PolarHBondContact N-OD2 2.88Å; Q100-D103 VanDerWaalsContact O-CB 3.24Å; Q100-D103 WeakPolarHBondContact O-CB 3.35Å; Q100-D103 PolarHBondContact O-N 2.9Å; E101-D103 PolarHBondContact O-N 2.95Å; E101-D103 VanDerWaalsContact O-N 3.11Å; D103-A105 PolarHBondContact O-N 2.93Å; D103-Y107 WeakPolarHBondContact O-CE2 3.31Å; D103-Y107 PolarHBondContact O-OH 2.88Å
104S97Very high97.6Very high80 Ų8058.2 Ų58.256%0.55934%0.335SS*.  trans-63.4102.8-179.8-60.10000111.5E101 S102E101-S104 VanDerWaalsContact O-CB 3.25Å; E101-S104 WeakPolarHBondContact O-CB 3.34Å; E101-S104 PolarHBondContact O-N 3.14Å; E101-S104 PolarHBondContact O-OG 2.77Å; S102-S104 VanDerWaalsContact C-N 3.28Å
105A97.5Very high97.6Very high31 Ų3161.4 Ų61.426%0.25635%0.354SS..SBendtrans-160.1172.8-177.800000110.8V56 Q57 Y58 D103 Y107V56-A105 HydrophobicContact CG2-CB 3.49Å; V56-A105 VanDerWaalsContact CG2-CB 3.49Å; Q57-A105 WeakPolarHBondContact O-CB 3.47Å; Y58-A105 HydrophobicContact CD1-CB 3.74Å; Y58-A105 HydrophobicContact CE1-CB 3.97Å; Y58-A105 HydrophobicContact CG-CB 4.42Å; D103-A105 PolarHBondContact O-N 2.93Å; A105-Y107 HydrophobicContact CB-CD2 4.39Å; A105-Y107 HydrophobicContact CB-CE2 3.83Å
106V97.7Very high97.5Very high76 Ų7662.1 Ų62.146%0.46136%0.36SS..EExtended strand (participates in β ladder)trans-91.8132.6167.3-172.30000108.9V56 Q57 F108V56-V106 CarbonylContact C-O 3.53Å; V56-V106 WeakPolarHBondContact CA-O 3.18Å; Q57-V106 HydrophobicContact CB-CB 4.38Å; Q57-V106 PolarHBondContact N-O 3.03Å; Q57-V106 PolarHBondContact O-N 2.89Å; V106-F108 HydrophobicContact CB-CE2 4.03Å; V106-F108 HydrophobicContact CB-CZ 4.08Å; V106-F108 HydrophobicContact CG1-CD1 4.44Å; V106-F108 HydrophobicContact CG1-CD2 4.32Å; V106-F108 HydrophobicContact CG1-CE1 3.75Å; V106-F108 HydrophobicContact CG1-CE2 3.62Å; V106-F108 HydrophobicContact CG1-CZ 3.3Å
107Y98.2Very high97.4Very high26 Ų2665.1 Ų65.110%0.10238%0.379CS..EExtended strand (participates in β ladder)trans-114.9131.5178.7-69.8-97.7000110.5Q25 Y55 V56 H66 F81 L94 D103 A105Q25-Y107 PolarHBondContact NE2-O 2.98Å; Y55-Y107 CarbonylContact O-C 3.49Å; Y55-Y107 WeakPolarHBondContact O-CA 3.07Å; V56-Y107 HydrophobicContact CB-CD1 4.08Å; V56-Y107 HydrophobicContact CB-CE1 3.88Å; V56-Y107 HydrophobicContact CG2-CD1 4.07Å; V56-Y107 HydrophobicContact CG2-CE1 3.62Å; V56-Y107 HydrophobicContact CG2-CE2 4.16Å; H66-Y107 AromaticContact CD2-CE1 3.95Å; F81-Y107 HydrophobicContact CE1-CE1 4.42Å; F81-Y107 WeakPolarHBondContact CE2-OH 3.03Å; F81-Y107 HydrophobicContact CZ-CE1 4.27Å; F81-Y107 AromaticContact CZ-CZ 3.83Å; F81-Y107 WeakPolarHBondContact CZ-OH 3.31Å; L94-Y107 HydrophobicContact CD2-CD1 3.42Å; L94-Y107 VanDerWaalsContact CD2-CD1 3.42Å; L94-Y107 HydrophobicContact CD2-CE1 3.85Å; L94-Y107 HydrophobicContact CD2-CG 3.91Å; D103-Y107 WeakPolarHBondContact O-CE2 3.31Å; D103-Y107 PolarHBondContact O-OH 2.88Å; A105-Y107 HydrophobicContact CB-CD2 4.39Å; A105-Y107 HydrophobicContact CB-CE2 3.83Å
108F97.9Very high97.4Very high77 Ų7759.9 Ų59.934%0.33835%0.354SS..EExtended strand (participates in β ladder)trans-121.1125.6-179.4-54.1-84.7000110.4W54 Y55 Q57 V106W54-F108 CarbonylContact C-O 3.54Å; W54-F108 WeakPolarHBondContact CA-O 3.3Å; Y55-F108 PolarHBondContact N-O 3.49Å; Y55-F108 PolarHBondContact O-N 3.29Å; Q57-F108 HydrophobicContact CB-CE2 3.86Å; V106-F108 HydrophobicContact CB-CE2 4.03Å; V106-F108 HydrophobicContact CB-CZ 4.08Å; V106-F108 HydrophobicContact CG1-CD1 4.44Å; V106-F108 HydrophobicContact CG1-CD2 4.32Å; V106-F108 HydrophobicContact CG1-CE1 3.75Å; V106-F108 HydrophobicContact CG1-CE2 3.62Å; V106-F108 HydrophobicContact CG1-CZ 3.3Å
109C98.4Very high97.3Very high9 Ų960.1 Ų60.16%0.06135%0.351CS..EExtended strand (participates in β ladder)trans-85.4145.2168.6-163.90000109.9C42 F53 W54C42-C109 HydrophobicContact CB-CB 3.57Å; C42-C109 WeakPolarHBondContact CB-SG 3.32Å; C42-C109 WeakPolarHBondContact SG-CB 3.42Å; C42-C109 CovalentContact SG-SG 2.01Å; C42-C109 PolarHBondContact SG-SG 2.9Å; F53-C109 WeakPolarHBondContact O-CA 3.16Å; W54-C109 HydrophobicContact CD2-CB 4.26Å; W54-C109 HydrophobicContact CE3-CB 4.15Å; W54-C109 HydrophobicContact CH2-CB 3.76Å; W54-C109 HydrophobicContact CZ2-CB 3.86Å; W54-C109 HydrophobicContact CZ3-CB 3.9Å
110A98Very high97.3Very high29 Ų2964.2 Ų64.224%0.2437%0.374CS..EExtended strand (participates in β ladder)trans-148.4157.1176.300000111.6F53 Y55F53-A110 HydrophobicContact CB-CB 4.43Å; F53-A110 PolarHBondContact N-O 3.1Å; F53-A110 PolarHBondContact O-N 2.92Å; Y55-A110 HydrophobicContact CD2-CB 4.38Å; Y55-A110 HydrophobicContact CE2-CB 4.16Å
111L97.3Very high97.2Very high34 Ų3461 Ų6118%0.17837%0.365CS..EExtended strand (participates in β ladder)trans-125.4155.8169.678.1154.7000111.8D21 S22 V23 T46 P50 S51 L52D21-L111 HydrophobicContact CB-CD1 3.85Å; D21-L111 HydrophobicContact CB-CD2 4.46Å; D21-L111 HydrophobicContact CB-CG 4.33Å; S22-L111 VanDerWaalsContact C-CD2 3.46Å; S22-L111 WeakPolarHBondContact O-CD2 3.41Å; V23-L111 HydrophobicContact CB-CD2 4.44Å; V23-L111 HydrophobicContact CG1-CB 4.42Å; V23-L111 HydrophobicContact CG1-CD2 3.44Å; V23-L111 VanDerWaalsContact CG1-CD2 3.44Å; T46-L111 HydrophobicContact CG2-CD1 4.13Å; P50-L111 HydrophobicContact CB-CB 3.96Å; P50-L111 HydrophobicContact CB-CD1 3.85Å; P50-L111 HydrophobicContact CB-CG 4.49Å; P50-L111 HydrophobicContact CG-CD1 4.31Å; S51-L111 VanDerWaalsContact O-CA 3.31Å; S51-L111 WeakPolarHBondContact O-CA 3.33Å; L52-L111 HydrophobicContact CD2-CB 3.71Å
112S94.4Very high97.3Very high112 Ų11252 Ų5278%0.78333%0.331SS*.  trans-146.40171.9179.70000111.9P50 S51P50-S112 CarbonylContact C-O 3.52Å; P50-S112 WeakPolarHBondContact CA-O 3.34Å; S51-S112 PolarHBondContact N-O 3.01Å; S51-S112 PolarHBondContact O-N 2.93Å

Retrieved 112 of 112 residues in 66.9 ms (Link to these results)