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Probable non-functional T cell receptor gamma variable 11

Probable non-functional open reading frame (ORF) of V region of the variable domain of T cell receptor (TR) gamma chain1. Non-functional ORF generally cannot participate in the synthesis of a productive T cell receptor (TR) chain due to altered V-(D)-J or switch recombination and/or splicing site (at mRNA level) and/or conserved amino acid change (protein level)2. Gamma-delta TRs recognize a variety of self and foreign non-peptide antigens frequently expressed at the epithelial boundaries between the host and external environment, including endogenous lipids presented by MH-like protein CD1D and phosphoantigens presented by butyrophilin-like molecule BTN3A1. Upon antigen recognition induces rapid, innate-like immune responses involved in pathogen clearance and tissue repair3,4. Binding of gamma-delta TR complex to antigen triggers phosphorylation of immunoreceptor tyrosine-based activation motifs (ITAMs) in the CD3 chains by the LCK and FYN kinases, allowing the recruitment, phosphorylation, and activation of ZAP70 that facilitates phosphorylation of the scaffolding proteins LCP2 and LAT. This lead to the formation of a supramolecular signalosome that recruits the phospholipase PLCG1, resulting in calcium mobilization and ERK activation, ultimately leading to T cell expansion and differentiation into effector cells5. Gamma-delta TRs are produced through somatic rearrangement of a limited repertoire of variable (V), diversity (D), and joining (J) genes. The potential diversity of gamma-delta TRs is conferred by the unique ability to rearrange (D) genes in tandem and to utilize all three reading frames. The combinatorial diversity is considerably increased by the sequence exonuclease trimming and random nucleotide (N) region additions which occur during the V-(D)-J rearrangements6.

AlphaFold DB (Q99601), UniProt , Accession A0A075B6L2, Species HUMAN (Homo sapiens, Human), Gene TRGV11, Length 119 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
1M49.8Very low57.5Low237 Ų237143.9 Ų143.9100%1.16780%0.799SS**  0112.30-62.7172.979.300107.1
2P45.4Very low57.6Low128 Ų128144.5 Ų144.583%0.83180%0.798SS**  trans-80.4129.417832.1-28.6000109V4P2-V4 PolarHBondContact O-N 3.16Å
3L46.6Very low57.2Low158 Ų158150.2 Ų150.283%0.82780%0.8SS**  trans-74.6120.3175.6-144.497.3000108.1V5L3-V5 PolarHBondContact O-N 3.45Å
4V53.9Low57.2Low137 Ų137148.3 Ų148.383%0.8380%0.796SS**  trans-77.4113.3172.9179.50000107.8P2P2-V4 PolarHBondContact O-N 3.16Å
5V61.3Low56.9Low114 Ų114149.3 Ų149.369%0.69179%0.791SS**  trans-93.8109.5172.2-179.40000108.1L3 V7L3-V5 PolarHBondContact O-N 3.45Å; V5-V7 HydrophobicContact CG1-CG2 3.98Å
6A63.3Low56.9Low84 Ų84144.4 Ų144.469%0.69478%0.779SS**  trans-91.5111.9170.500000109
7V65.1Low56.8Low104 Ų104144.1 Ų144.163%0.6378%0.776SS**  trans-96.9102171.8-175.60000107.8V5 F9V5-V7 HydrophobicContact CG1-CG2 3.98Å; V7-F9 HydrophobicContact CG1-CD2 3.76Å; V7-F9 HydrophobicContact CG1-CE2 3.51Å; V7-F9 HydrophobicContact CG1-CZ 4.31Å; V7-F9 PolarHBondContact O-N 3.02Å
8I68.1Low57Low144 Ų144137.7 Ų137.774%0.73875%0.749SS**  trans-87.1103175.9-58.2176.2000107.7F10I8-F10 HydrophobicContact CG2-CD2 4.2Å; I8-F10 PolarHBondContact O-N 3.26Å
9F57.8Low57.6Low185 Ų185136.6 Ų136.681%0.81174%0.739SS**  trans-78.497.4167.7-84.2-87.3000109V7 S11V7-F9 HydrophobicContact CG1-CD2 3.76Å; V7-F9 HydrophobicContact CG1-CE2 3.51Å; V7-F9 HydrophobicContact CG1-CZ 4.31Å; V7-F9 PolarHBondContact O-N 3.02Å; F9-S11 PolarHBondContact O-N 3.38Å; F9-S11 VanDerWaalsContact O-N 3.1Å
10F59.5Low58.3Low184 Ų184135.2 Ų135.281%0.80773%0.73SS**  trans-77.188.9167.8-130.9-93000108I8 L12I8-F10 HydrophobicContact CG2-CD2 4.2Å; I8-F10 PolarHBondContact O-N 3.26Å; F10-L12 PolarHBondContact O-N 2.95Å; F10-L12 VanDerWaalsContact O-N 3.12Å
11S61.8Low59Low108 Ų108132.1 Ų132.176%0.75571%0.711SS**  trans-72.7103171.855.70000108.7F9 W13F9-S11 PolarHBondContact O-N 3.38Å; F9-S11 VanDerWaalsContact O-N 3.1Å; S11-W13 PolarHBondContact O-N 3.15Å; S11-W13 VanDerWaalsContact O-N 3.15Å
12L58.8Low59.9Low151 Ų151125.2 Ų125.279%0.79168%0.676SS**  trans-60.3114.2166.7-72.6163.3000108.2F10 V14F10-L12 PolarHBondContact O-N 2.95Å; F10-L12 VanDerWaalsContact O-N 3.12Å; L12-V14 PolarHBondContact O-N 3.3Å
13W52.3Low60.9Low219 Ų219123.9 Ų123.983%0.8367%0.667SS**  trans-64.2102.1173.2-124-13.2000108.1S11 F15S11-W13 PolarHBondContact O-N 3.15Å; S11-W13 VanDerWaalsContact O-N 3.15Å; W13-F15 HydrophobicContact CB-CE2 4.12Å; W13-F15 HydrophobicContact CB-CZ 4.43Å; W13-F15 HydrophobicContact CD2-CE1 4.43Å; W13-F15 AromaticContact CD2-CZ 3.98Å; W13-F15 HydrophobicContact CD2-CZ 3.98Å; W13-F15 HydrophobicContact CE3-CE1 4.4Å; W13-F15 HydrophobicContact CE3-CE2 4.26Å; W13-F15 AromaticContact CE3-CZ 3.65Å; W13-F15 HydrophobicContact CE3-CZ 3.65Å; W13-F15 HydrophobicContact CG-CZ 4.35Å; W13-F15 HydrophobicContact CZ3-CZ 4.2Å; W13-F15 PolarHBondContact O-N 2.89Å
14V56.8Low62.2Low123 Ų123120.4 Ų120.475%0.74565%0.647SS**  trans-77.3104.4165.6177.70000106.4L12 A16L12-V14 PolarHBondContact O-N 3.3Å; V14-A16 HydrophobicContact CG1-CB 4.42Å; V14-A16 PolarHBondContact O-N 2.97Å
15F52.8Low63.2Low163 Ų163121.5 Ų121.572%0.71565%0.646SS**  trans-7277.3166.7-68.3-81.2000108.8W13 L17W13-F15 HydrophobicContact CB-CE2 4.12Å; W13-F15 HydrophobicContact CB-CZ 4.43Å; W13-F15 HydrophobicContact CD2-CE1 4.43Å; W13-F15 AromaticContact CD2-CZ 3.98Å; W13-F15 HydrophobicContact CD2-CZ 3.98Å; W13-F15 HydrophobicContact CE3-CE1 4.4Å; W13-F15 HydrophobicContact CE3-CE2 4.26Å; W13-F15 AromaticContact CE3-CZ 3.65Å; W13-F15 HydrophobicContact CE3-CZ 3.65Å; W13-F15 HydrophobicContact CG-CZ 4.35Å; W13-F15 HydrophobicContact CZ3-CZ 4.2Å; W13-F15 PolarHBondContact O-N 2.89Å; F15-L17 PolarHBondContact O-N 2.77Å
16A57.9Low64.2Low72 Ų72120.8 Ų120.860%0.59565%0.646SS**  trans-73.1116.9163.600000107.4V14 G18V14-A16 HydrophobicContact CG1-CB 4.42Å; V14-A16 PolarHBondContact O-N 2.97Å; A16-G18 PolarHBondContact O-N 2.91Å
17L55.3Low65.2Low139 Ų139119.1 Ų119.173%0.72863%0.625SS**SBendtrans-68.824177.5-92.5157.3000113.8F15F15-L17 PolarHBondContact O-N 2.77Å
18G60Low66.3Low29 Ų29119.6 Ų119.630%0.29963%0.633SS.*  trans170.8144.3175.400000112.2A16 S42A16-G18 PolarHBondContact O-N 2.91Å; G18-S42 WeakPolarHBondContact CA-O 3.48Å
19Q68.6Low67.3Low117 Ų117119.6 Ų119.655%0.54762%0.624SS.*EExtended strand (participates in β ladder)trans-115.1128.7173.4179.9170.6-26.500108.8E21 S42Q19-E21 HydrophobicContact CG-CG 4.16Å; Q19-E21 PolarHBondContact NE2-OE1 2.9Å; Q19-S42 PolarHBondContact N-O 3.22Å; Q19-S42 WeakPolarHBondContact O-CB 3.28Å; Q19-S42 PolarHBondContact O-N 3.3Å
20L71.4Confident68.7Low107 Ų107115 Ų11556%0.5661%0.612SS**EExtended strand (participates in β ladder)trans-100.7126.7174.7-61.2-176.3000108.8W39 A41L20-W39 HydrophobicContact CD1-CZ2 4.18Å; L20-W39 HydrophobicContact CD2-CH2 4.15Å; L20-W39 HydrophobicContact CD2-CZ2 3.34Å; L20-W39 HydrophobicContact CG-CZ2 4.33Å; L20-A41 HydrophobicContact CD2-CB 3.62Å
21E72.3Confident70.1Confident71 Ų71109.6 Ų109.633%0.33260%0.602SS.*EExtended strand (participates in β ladder)trans-121.8122.3179.2-65.5-174.8159.100109.6Q19 K40Q19-E21 HydrophobicContact CG-CG 4.16Å; Q19-E21 PolarHBondContact NE2-OE1 2.9Å; E21-K40 HydrophobicContact CB-CB 4.4Å; E21-K40 PolarHBondContact N-O 3.04Å; E21-K40 PolarHBondContact O-N 3.06Å; E21-K40 VanDerWaalsContact O-O 3.09Å; E21-K40 IonicContact OE2-NZ 2.8Å; E21-K40 PolarHBondContact OE2-NZ 2.83Å
22Q68.2Low71.3Confident92 Ų92110 Ų11043%0.4360%0.596SS.*  trans-104.8110.4165.6-170.5171.3-38.700107.9E24Q22-E24 VanDerWaalsContact C-N 3.25Å; Q22-E24 WeakPolarHBondContact CG-O 3.32Å; Q22-E24 PolarHBondContact NE2-O 2.56Å; Q22-E24 PolarHBondContact O-N 3.21Å
23P66.9Low72.9Confident101 Ų101109.1 Ų109.166%0.65659%0.585SS**SBendtrans-68.1-25.5-174.725.8-33.2000112.9S38P23-S38 WeakPolarHBondContact CD-O 3.5Å
24E74.6Confident74.8Confident85 Ų85101.1 Ų101.140%0.39756%0.563SS.*  trans-132.9111.7-178.5-160.7173.9176.500110.1Q22 I27Q22-E24 VanDerWaalsContact C-N 3.25Å; Q22-E24 WeakPolarHBondContact CG-O 3.32Å; Q22-E24 PolarHBondContact NE2-O 2.56Å; Q22-E24 PolarHBondContact O-N 3.21Å; E24-I27 HydrophobicContact CB-CG1 4.24Å; E24-I27 HydrophobicContact CG-CG1 3.76Å; E24-I27 WeakPolarHBondContact OE2-CG1 3.34Å
25I74.3Confident76.4Confident160 Ų16095.6 Ų95.682%0.82153%0.53SS*.SBendtrans-77.5-25.9-174.9-60.5169.9000111.2
26S83.2Confident78.3Confident98 Ų9892.5 Ų92.569%0.68552%0.518SS*.  trans-145.1128.8178.861.40000110.5
27I84.3Confident79.9Confident50 Ų5089.8 Ų89.826%0.25649%0.493SS..  trans-114.9120178.4-67.4155.1000108.3E24 R29 A35 H36 I37E24-I27 HydrophobicContact CB-CG1 4.24Å; E24-I27 HydrophobicContact CG-CG1 3.76Å; E24-I27 WeakPolarHBondContact OE2-CG1 3.34Å; I27-R29 HydrophobicContact CG2-CG 3.92Å; I27-A35 HydrophobicContact CG2-CB 4.07Å; I27-H36 VanDerWaalsContact CD1-O 3.31Å; I27-H36 WeakPolarHBondContact CD1-O 3.47Å; I27-I37 HydrophobicContact CD1-CB 4.14Å; I27-I37 HydrophobicContact CD1-CG1 3.71Å; I27-I37 HydrophobicContact CD1-CG2 4.29Å
28S87.1Confident81.7Confident114 Ų11485.1 Ų85.180%0.79747%0.472SS*.  trans-112.8127172-177.70000110.1
29R89.1Confident83.2Confident144 Ų14484.4 Ų84.454%0.54346%0.46SS..  trans-141.7149.5-179.8-65.5-65.2170.7-168.6-5.8109.9I27 A35 L103I27-R29 HydrophobicContact CG2-CG 3.92Å; R29-A35 HydrophobicContact CG-CB 4.23Å; R29-L103 HydrophobicContact CB-CD1 3.46Å; R29-L103 VanDerWaalsContact CB-CD1 3.46Å; R29-L103 HydrophobicContact CG-CD1 4.28Å
30P87.8Confident84.3Confident87 Ų8782.8 Ų82.857%0.56545%0.451SS*.  trans-59.8150.6175-21.532.4000112.1K33P30-K33 HydrophobicContact CB-CG 4.08Å; P30-K33 HydrophobicContact CG-CG 4.4Å; P30-K33 WeakPolarHBondContact O-CB 2.96Å; P30-K33 PolarHBondContact O-N 3.33Å
31A87.7Confident85Confident71 Ų7177.7 Ų77.759%0.58743%0.425SS*.THydrogen-bonded Turntrans-54.1152.6170.500000111.4K33 L103A31-K33 PolarHBondContact O-N 2.74Å; A31-L103 WeakPolarHBondContact CA-O 3.45Å
32N88.3Confident85.6Confident118 Ų11877.2 Ų77.263%0.63143%0.429SS*.THydrogen-bonded Turntrans62.83-176.7-59-29.4000115.7L103N32-L103 PolarHBondContact N-O 3.49Å
33K92.1Very high86.4Confident131 Ų13173.6 Ų73.657%0.5741%0.412SS*.SBendtrans-93.3171.9169.4-61.4-61.6-176.8-178.50111P30 A31 F102 L103P30-K33 HydrophobicContact CB-CG 4.08Å; P30-K33 HydrophobicContact CG-CG 4.4Å; P30-K33 WeakPolarHBondContact O-CB 2.96Å; P30-K33 PolarHBondContact O-N 3.33Å; A31-K33 PolarHBondContact O-N 2.74Å; K33-F102 PolarHBondContact O-N 3.37Å; K33-L103 WeakPolarHBondContact O-CG 3.41Å; K33-L103 PolarHBondContact O-N 2.84Å
34S91.7Very high87.2Confident52 Ų5277.5 Ų77.536%0.36442%0.422SS..  trans-97142.8173.4-55.80000110.8I100S34-I100 CarbonylContact C-O 3.59Å; S34-I100 WeakPolarHBondContact CA-O 3.38Å; S34-I100 WeakPolarHBondContact CB-O 3.45Å
35A91.8Very high87.8Confident6 Ų675 Ų755%0.0542%0.419CS..EExtended strand (participates in β ladder)trans-109.4154.9166.500000110.8I27 R29 K99 I100 L103I27-A35 HydrophobicContact CG2-CB 4.07Å; R29-A35 HydrophobicContact CG-CB 4.23Å; A35-K99 CarbonylContact O-C 3.56Å; A35-K99 VanDerWaalsContact O-CA 3.29Å; A35-K99 WeakPolarHBondContact O-CA 3.45Å; A35-I100 PolarHBondContact N-O 2.99Å; A35-I100 PolarHBondContact O-N 3.15Å; A35-L103 HydrophobicContact CB-CD1 3.79Å; A35-L103 HydrophobicContact CB-CD2 4.18Å; A35-L103 HydrophobicContact CB-CG 4.37Å
36H92.1Very high88.4Confident99 Ų9967.6 Ų67.646%0.45838%0.381SS..EExtended strand (participates in β ladder)trans-128119.9175.2-65.4-101.5000108.8I27 T97 L98I27-H36 VanDerWaalsContact CD1-O 3.31Å; I27-H36 WeakPolarHBondContact CD1-O 3.47Å; H36-T97 HydrophobicContact CB-CG2 4.18Å; H36-L98 CarbonylContact C-O 3.49Å; H36-L98 WeakPolarHBondContact CA-O 3.33Å
37I92.3Very high88.6Confident15 Ų1566.5 Ų66.58%0.07737%0.373CS..EExtended strand (participates in β ladder)trans-108.9118.5178.3-49.6-178.8000106.9I27 W53 T97 L98 I100 Y111I27-I37 HydrophobicContact CD1-CB 4.14Å; I27-I37 HydrophobicContact CD1-CG1 3.71Å; I27-I37 HydrophobicContact CD1-CG2 4.29Å; I37-W53 HydrophobicContact CB-CH2 4.26Å; I37-W53 HydrophobicContact CB-CZ3 4.33Å; I37-W53 HydrophobicContact CG2-CH2 3.97Å; I37-W53 HydrophobicContact CG2-CZ3 3.95Å; I37-T97 CarbonylContact O-C 3.45Å; I37-T97 VanDerWaalsContact O-CA 3.25Å; I37-T97 WeakPolarHBondContact O-CA 3.31Å; I37-L98 HydrophobicContact CB-CB 4.4Å; I37-L98 HydrophobicContact CD1-CD2 4.43Å; I37-L98 PolarHBondContact N-O 3.43Å; I37-L98 PolarHBondContact O-N 3.18Å; I37-I100 HydrophobicContact CD1-CD1 3.73Å; I37-I100 HydrophobicContact CG1-CD1 4.39Å; I37-Y111 HydrophobicContact CD1-CD1 4.12Å; I37-Y111 HydrophobicContact CD1-CD2 3.27Å; I37-Y111 HydrophobicContact CD1-CE2 3.85Å; I37-Y111 HydrophobicContact CD1-CG 3.42Å; I37-Y111 VanDerWaalsContact CD1-CG 3.42Å
38S91.8Very high88.7Confident40 Ų4067.9 Ų67.928%0.2839%0.387SS..EExtended strand (participates in β ladder)trans-108.2136.6-179.8-63.40000110.8P23 S96 T97P23-S38 WeakPolarHBondContact CD-O 3.5Å; S38-S96 CarbonylContact C-O 3.56Å; S38-S96 WeakPolarHBondContact CA-O 3.28Å; S38-T97 PolarHBondContact OG-OG1 2.84Å
39W91.4Very high88.7Confident14 Ų1464 Ų645%0.05336%0.356CS..EExtended strand (participates in β ladder)trans-122124.9172.4176.280.3000108.9L20 A41 F46 I51 W53 T95 S96 C113 C115L20-W39 HydrophobicContact CD1-CZ2 4.18Å; L20-W39 HydrophobicContact CD2-CH2 4.15Å; L20-W39 HydrophobicContact CD2-CZ2 3.34Å; L20-W39 HydrophobicContact CG-CZ2 4.33Å; W39-A41 HydrophobicContact CD2-CB 4.47Å; W39-A41 HydrophobicContact CE3-CB 4.16Å; W39-A41 HydrophobicContact CH2-CB 3.4Å; W39-A41 VanDerWaalsContact CH2-CB 3.4Å; W39-A41 HydrophobicContact CZ2-CB 3.74Å; W39-A41 HydrophobicContact CZ3-CB 3.62Å; W39-F46 HydrophobicContact CE3-CE2 4.39Å; W39-F46 AromaticContact CZ3-CE2 3.82Å; W39-F46 HydrophobicContact CZ3-CE2 3.82Å; W39-I51 HydrophobicContact CE3-CG2 4.21Å; W39-I51 HydrophobicContact CH2-CD1 4.32Å; W39-I51 HydrophobicContact CZ3-CD1 3.75Å; W39-I51 HydrophobicContact CZ3-CG1 4.38Å; W39-I51 HydrophobicContact CZ3-CG2 4.04Å; W39-W53 HydrophobicContact CB-CH2 4.14Å; W39-W53 HydrophobicContact CB-CZ2 4.22Å; W39-T95 CarbonylContact O-C 3.44Å; W39-T95 VanDerWaalsContact O-CA 3.29Å; W39-T95 WeakPolarHBondContact O-CA 3.38Å; W39-S96 PolarHBondContact N-O 3.22Å; W39-S96 PolarHBondContact O-N 2.86Å; W39-C113 HydrophobicContact CB-CB 3.84Å; W39-C113 HydrophobicContact CD2-CB 3.88Å; W39-C113 HydrophobicContact CE3-CB 4.46Å; W39-C113 HydrophobicContact CG-CB 3.6Å; W39-C113 VanDerWaalsContact CG-SG 3.57Å; W39-C115 HydrophobicContact CH2-CB 4.24Å
40K91.8Very high88.6Confident84 Ų8460.3 Ų60.337%0.36535%0.347SS..EExtended strand (participates in β ladder)trans-113133.2179.4-174.2-175.7173.8-158.90109.2E21 S94E21-K40 HydrophobicContact CB-CB 4.4Å; E21-K40 PolarHBondContact N-O 3.04Å; E21-K40 PolarHBondContact O-N 3.06Å; E21-K40 VanDerWaalsContact O-O 3.09Å; E21-K40 IonicContact OE2-NZ 2.8Å; E21-K40 PolarHBondContact OE2-NZ 2.83Å; K40-S94 WeakPolarHBondContact CA-O 3.43Å
41A86.8Confident88.7Confident0 Ų056.2 Ų56.20%032%0.32CS..EExtended strand (participates in β ladder)trans-127.2120.3179.900000110.5L20 W39 I43 F46 S94L20-A41 HydrophobicContact CD2-CB 3.62Å; W39-A41 HydrophobicContact CD2-CB 4.47Å; W39-A41 HydrophobicContact CE3-CB 4.16Å; W39-A41 HydrophobicContact CH2-CB 3.4Å; W39-A41 VanDerWaalsContact CH2-CB 3.4Å; W39-A41 HydrophobicContact CZ2-CB 3.74Å; W39-A41 HydrophobicContact CZ3-CB 3.62Å; A41-I43 HydrophobicContact CB-CD1 4.04Å; A41-I43 HydrophobicContact CB-CG1 3.96Å; A41-I43 HydrophobicContact CB-CG2 4.26Å; A41-I43 PolarHBondContact O-N 3.42Å; A41-F46 HydrophobicContact CB-CD2 4.08Å; A41-F46 HydrophobicContact CB-CE2 4.09Å; A41-S94 PolarHBondContact N-O 2.94Å; A41-S94 WeakPolarHBondContact O-CB 3.09Å
42S85.5Confident88.7Confident61 Ų6154.2 Ų54.243%0.42730%0.298SS..EExtended strand (participates in β ladder)trans-83.770.5171.4-60.80000109G18 Q19G18-S42 WeakPolarHBondContact CA-O 3.48Å; Q19-S42 PolarHBondContact N-O 3.22Å; Q19-S42 WeakPolarHBondContact O-CB 3.28Å; Q19-S42 PolarHBondContact O-N 3.3Å
43I83.8Confident88.9Confident15 Ų1548.7 Ų48.78%0.07727%0.269CS..  trans-122.1142.7-178.360.2178.4000111.5A41 G45 F46 K49 C115 I117A41-I43 HydrophobicContact CB-CD1 4.04Å; A41-I43 HydrophobicContact CB-CG1 3.96Å; A41-I43 HydrophobicContact CB-CG2 4.26Å; A41-I43 PolarHBondContact O-N 3.42Å; I43-G45 PolarHBondContact O-N 2.94Å; I43-F46 HydrophobicContact CD1-CD2 3.91Å; I43-F46 HydrophobicContact CG1-CB 3.98Å; I43-F46 HydrophobicContact CG1-CD2 3.87Å; I43-F46 HydrophobicContact CG1-CG 4.44Å; I43-F46 PolarHBondContact O-N 2.81Å; I43-K49 HydrophobicContact CD1-CG 3.89Å; I43-C115 WeakPolarHBondContact CD1-SG 3.47Å; I43-I117 HydrophobicContact CG2-CD1 4.14Å
44Q84.1Confident88.8Confident183 Ų18344.8 Ų44.886%0.85525%0.251SS*.THydrogen-bonded Turntrans-67135.5175-166.6178.615.200110.6F46Q44-F46 VanDerWaalsContact C-N 3.34Å; Q44-F46 PolarHBondContact O-N 3.38Å
45G86.3Confident88.8Confident33 Ų3343.3 Ų43.334%0.3424%0.237SC..THydrogen-bonded Turntrans69.727.2178.700000114I43 S47 S48 K49I43-G45 PolarHBondContact O-N 2.94Å; G45-S47 PolarHBondContact O-N 3.34Å; G45-S48 PolarHBondContact O-N 3.06Å; G45-S48 PolarHBondContact O-OG 3.29Å; G45-K49 PolarHBondContact O-N 2.74Å
46F87.9Confident88.8Confident5 Ų546.7 Ų46.72%0.02225%0.252CS..G310 helixtrans-46.3-38.4176.6-179.7-87.8000113.2W39 A41 I43 Q44 S48 K49 I51 K89 N90 S94W39-F46 HydrophobicContact CE3-CE2 4.39Å; W39-F46 AromaticContact CZ3-CE2 3.82Å; W39-F46 HydrophobicContact CZ3-CE2 3.82Å; A41-F46 HydrophobicContact CB-CD2 4.08Å; A41-F46 HydrophobicContact CB-CE2 4.09Å; I43-F46 HydrophobicContact CD1-CD2 3.91Å; I43-F46 HydrophobicContact CG1-CB 3.98Å; I43-F46 HydrophobicContact CG1-CD2 3.87Å; I43-F46 HydrophobicContact CG1-CG 4.44Å; I43-F46 PolarHBondContact O-N 2.81Å; Q44-F46 VanDerWaalsContact C-N 3.34Å; Q44-F46 PolarHBondContact O-N 3.38Å; F46-S48 VanDerWaalsContact C-N 3.25Å; F46-S48 PolarHBondContact O-N 2.88Å; F46-K49 WeakPolarHBondContact O-CB 3.34Å; F46-K49 PolarHBondContact O-N 3.07Å; F46-K49 VanDerWaalsContact O-N 3.07Å; F46-I51 HydrophobicContact CE2-CD1 4.05Å; F46-I51 HydrophobicContact CE2-CG1 4.48Å; F46-I51 HydrophobicContact CZ-CD1 4.37Å; F46-I51 HydrophobicContact CZ-CG1 4.33Å; F46-K89 HydrophobicContact CE1-CD 3.94Å; F46-K89 HydrophobicContact CE1-CG 3.56Å; F46-K89 HydrophobicContact CZ-CD 4.34Å; F46-K89 HydrophobicContact CZ-CG 3.98Å; F46-N90 WeakPolarHBondContact CE1-O 3.4Å; F46-S94 WeakPolarHBondContact CE2-O 3.41Å
47S86.9Confident88.7Confident74 Ų7444.5 Ų44.552%0.51724%0.241SC..G310 helixtrans-55.9-36.3178.357.10000113.4G45 K89G45-S47 PolarHBondContact O-N 3.34Å; S47-K89 PolarHBondContact O-NZ 3.47Å
48S86.3Confident88.7Confident79 Ų7948.3 Ų48.355%0.55227%0.267SS*.G310 helixtrans-90.7-3.3179.9670000113.8G45 F46G45-S48 PolarHBondContact O-N 3.06Å; G45-S48 PolarHBondContact O-OG 3.29Å; F46-S48 VanDerWaalsContact C-N 3.25Å; F46-S48 PolarHBondContact O-N 2.88Å
49K86.8Confident88.7Confident33 Ų3354.9 Ų54.914%0.14330%0.299CS..PPolyproline II helixtrans-80.1137178.2-59.1-55.9-174.3172.20111.6I43 G45 F46 I51 K89 C115 W116I43-K49 HydrophobicContact CD1-CG 3.89Å; G45-K49 PolarHBondContact O-N 2.74Å; F46-K49 WeakPolarHBondContact O-CB 3.34Å; F46-K49 PolarHBondContact O-N 3.07Å; F46-K49 VanDerWaalsContact O-N 3.07Å; K49-I51 HydrophobicContact CB-CD1 3.94Å; K49-K89 PolarHBondContact O-NZ 3Å; K49-C115 HydrophobicContact CB-CB 4.41Å; K49-W116 WeakPolarHBondContact CD-O 3.04Å; K49-W116 PolarHBondContact NZ-O 3.38Å
50I87.6Confident88.7Confident67 Ų6759.8 Ų59.834%0.34432%0.32SS..PPolyproline II helixtrans-78.9125.8161.5-57.8166.5000107.3H52 H67 F69 C115I50-H52 WeakPolarHBondContact CG2-NE2 3.48Å; I50-H67 HydrophobicContact CG2-CB 3.9Å; I50-F69 HydrophobicContact CB-CD2 4.39Å; I50-F69 HydrophobicContact CD1-CD2 4.23Å; I50-F69 HydrophobicContact CG1-CB 4.18Å; I50-F69 HydrophobicContact CG1-CD2 3.3Å; I50-F69 HydrophobicContact CG1-CE2 3.97Å; I50-F69 HydrophobicContact CG1-CG 4.06Å; I50-C115 WeakPolarHBondContact O-CB 3.48Å
51I89.6Confident88.7Confident0 Ų058.4 Ų58.40%033%0.33CS..EExtended strand (participates in β ladder)trans-102.5127.8175.8-50.5-49.8000108.2W39 F46 K49 H67 V68 K89 C113 C115W39-I51 HydrophobicContact CE3-CG2 4.21Å; W39-I51 HydrophobicContact CH2-CD1 4.32Å; W39-I51 HydrophobicContact CZ3-CD1 3.75Å; W39-I51 HydrophobicContact CZ3-CG1 4.38Å; W39-I51 HydrophobicContact CZ3-CG2 4.04Å; F46-I51 HydrophobicContact CE2-CD1 4.05Å; F46-I51 HydrophobicContact CE2-CG1 4.48Å; F46-I51 HydrophobicContact CZ-CD1 4.37Å; F46-I51 HydrophobicContact CZ-CG1 4.33Å; K49-I51 HydrophobicContact CB-CD1 3.94Å; I51-H67 CarbonylContact O-C 3.45Å; I51-H67 WeakPolarHBondContact O-CA 3.24Å; I51-H67 WeakPolarHBondContact O-CB 3.43Å; I51-V68 HydrophobicContact CB-CG1 3.79Å; I51-V68 HydrophobicContact CG1-CG1 4.38Å; I51-V68 PolarHBondContact N-O 2.78Å; I51-V68 PolarHBondContact O-N 3.3Å; I51-K89 HydrophobicContact CG1-CD 3.93Å; I51-C113 WeakPolarHBondContact CG2-SG 3.47Å; I51-C115 HydrophobicContact CD1-CB 3.61Å
52H89.1Confident88.9Confident29 Ų2962.9 Ų62.913%0.13435%0.354CS..EExtended strand (participates in β ladder)trans-109133.9-179.6-60.1-97.7000109.8I50 Y54 Y64 C113 A114 W116I50-H52 WeakPolarHBondContact CG2-NE2 3.48Å; H52-Y54 HydrophobicContact CB-CD2 4.42Å; H52-Y54 HydrophobicContact CB-CE2 3.48Å; H52-Y54 VanDerWaalsContact CB-CE2 3.48Å; H52-Y64 HydrophobicContact CB-CE2 4.48Å; H52-Y64 AromaticContact ND1-CE2 3.92Å; H52-C113 CarbonylContact O-C 3.51Å; H52-C113 WeakPolarHBondContact O-CA 3.34Å; H52-A114 PolarHBondContact N-O 3.49Å; H52-A114 PolarHBondContact O-N 2.97Å; H52-W116 AromaticContact NE2-CD1 3.81Å; H52-W116 AromaticContact NE2-NE1 3.65Å
53W90.9Very high89.1Confident3 Ų363.2 Ų63.21%0.01135%0.348CS..EExtended strand (participates in β ladder)trans-108.1140.6174.6-76.288.9000110.4I37 W39 L65 L66 V87 S96 L98 H112 C113I37-W53 HydrophobicContact CB-CH2 4.26Å; I37-W53 HydrophobicContact CB-CZ3 4.33Å; I37-W53 HydrophobicContact CG2-CH2 3.97Å; I37-W53 HydrophobicContact CG2-CZ3 3.95Å; W39-W53 HydrophobicContact CB-CH2 4.14Å; W39-W53 HydrophobicContact CB-CZ2 4.22Å; W53-L65 HydrophobicContact CB-CB 4.34Å; W53-L65 WeakPolarHBondContact O-CB 3.3Å; W53-L65 PolarHBondContact O-N 2.86Å; W53-L66 PolarHBondContact N-O 2.8Å; W53-L66 PolarHBondContact O-N 2.87Å; W53-V87 HydrophobicContact CG-CG2 4.28Å; W53-S96 PolarHBondContact NE1-OG 2.97Å; W53-L98 HydrophobicContact CD2-CB 3.82Å; W53-L98 HydrophobicContact CD2-CD2 4.14Å; W53-L98 HydrophobicContact CD2-CG 4.49Å; W53-L98 HydrophobicContact CE3-CB 3.81Å; W53-L98 HydrophobicContact CE3-CD2 3.65Å; W53-L98 HydrophobicContact CE3-CG 4.34Å; W53-L98 HydrophobicContact CH2-CB 3.8Å; W53-L98 HydrophobicContact CZ2-CB 3.82Å; W53-L98 HydrophobicContact CZ3-CB 3.8Å; W53-L98 HydrophobicContact CZ3-CD2 4.06Å; W53-H112 WeakPolarHBondContact CA-O 3.04Å; W53-C113 HydrophobicContact CD2-CB 4.28Å; W53-C113 HydrophobicContact CE3-CB 4.19Å; W53-C113 HydrophobicContact CH2-CB 4.18Å; W53-C113 HydrophobicContact CZ2-CB 4.25Å; W53-C113 HydrophobicContact CZ3-CB 4.14Å
54Y90.6Very high89.3Confident49 Ų4967.2 Ų67.219%0.19236%0.363CS..EExtended strand (participates in β ladder)trans-135.9160.6178.9-55.2-97.5000109.1H52 L62 E63 Y64 Y111 H112 A114H52-Y54 HydrophobicContact CB-CD2 4.42Å; H52-Y54 HydrophobicContact CB-CE2 3.48Å; H52-Y54 VanDerWaalsContact CB-CE2 3.48Å; Y54-L62 HydrophobicContact CD1-CD2 3.78Å; Y54-L62 HydrophobicContact CD1-CG 3.87Å; Y54-L62 HydrophobicContact CD2-CD2 4.33Å; Y54-L62 HydrophobicContact CE1-CD2 4.32Å; Y54-L62 HydrophobicContact CG-CD1 4.28Å; Y54-L62 HydrophobicContact CG-CD2 3.81Å; Y54-L62 HydrophobicContact CG-CG 3.92Å; Y54-E63 VanDerWaalsContact CA-O 3.24Å; Y54-E63 WeakPolarHBondContact CA-O 3.4Å; Y54-E63 WeakPolarHBondContact CB-O 3.45Å; Y54-Y64 HydrophobicContact CD1-CD2 4.17Å; Y54-Y64 AromaticContact CE1-CD2 3.69Å; Y54-Y64 HydrophobicContact CE1-CD2 3.69Å; Y54-Y64 HydrophobicContact CE1-CG 4.42Å; Y54-Y111 WeakPolarHBondContact O-CA 3.37Å; Y54-H112 PolarHBondContact N-O 3.35Å; Y54-H112 PolarHBondContact O-N 3.05Å; Y54-A114 HydrophobicContact CE2-CB 4.08Å
55W90.8Very high89.4Confident20 Ų2059.2 Ų59.28%0.07633%0.326CS..EExtended strand (participates in β ladder)trans-125157.1165.461.3-0.7000110.5E63 L65 K81 V109 V110 Y111W55-E63 VanDerWaalsContact CD1-O 3.3Å; W55-E63 PolarHBondContact N-O 2.81Å; W55-E63 PolarHBondContact NE1-OE2 3.21Å; W55-E63 PolarHBondContact O-N 2.9Å; W55-L65 HydrophobicContact CB-CD1 4.01Å; W55-L65 HydrophobicContact CB-CD2 4.41Å; W55-L65 HydrophobicContact CB-CG 4.22Å; W55-L65 HydrophobicContact CD2-CD2 3.5Å; W55-L65 HydrophobicContact CD2-CG 4.27Å; W55-L65 HydrophobicContact CE3-CD2 3.88Å; W55-L65 HydrophobicContact CG-CD1 4.22Å; W55-L65 HydrophobicContact CG-CD2 3.72Å; W55-L65 HydrophobicContact CG-CG 3.95Å; W55-L65 HydrophobicContact CZ2-CD2 4.25Å; W55-L65 HydrophobicContact CZ3-CD2 4.37Å; W55-K81 HydrophobicContact CH2-CD 4.26Å; W55-K81 HydrophobicContact CZ2-CD 4.39Å; W55-V109 HydrophobicContact CB-CG2 3.83Å; W55-V109 HydrophobicContact CE3-CG2 4.23Å; W55-V110 CarbonylContact C-O 3.6Å; W55-V110 VanDerWaalsContact CA-O 3.28Å; W55-V110 WeakPolarHBondContact CA-O 3.1Å; W55-Y111 HydrophobicContact CB-CD1 4.14Å; W55-Y111 HydrophobicContact CB-CE1 4.16Å
56Q92Very high89.4Confident77 Ų7757.9 Ų57.936%0.3631%0.311SS..EExtended strand (participates in β ladder)trans-134.6110175.5-171.9178.9-12.100108.7K60 L62 V109 V110 H112Q56-K60 WeakPolarHBondContact CG-O 3.41Å; Q56-K60 PolarHBondContact NE2-O 2.73Å; Q56-L62 HydrophobicContact CB-CD1 4.19Å; Q56-V109 WeakPolarHBondContact O-CB 3.3Å; Q56-V110 HydrophobicContact CB-CB 4.48Å; Q56-V110 PolarHBondContact N-O 2.9Å; Q56-V110 PolarHBondContact O-N 2.93Å; Q56-V110 VanDerWaalsContact O-N 3.15Å; Q56-H112 PolarHBondContact OE1-NE2 2.78Å
57K90.6Very high89.3Confident53 Ų5361.3 Ų61.323%0.2333%0.327CS..  trans-73.9152.7172.4-76.3178.5-179.8-164.50110.2N59 K60 V109K57-N59 PolarHBondContact O-N 2.82Å; K57-K60 HydrophobicContact CB-CB 4.01Å; K57-K60 HydrophobicContact CB-CD 3.95Å; K57-K60 HydrophobicContact CB-CG 4.02Å; K57-K60 HydrophobicContact CD-CD 4.28Å; K57-K60 PolarHBondContact O-N 2.98Å; K57-V109 HydrophobicContact CB-CG1 4.38Å; K57-V109 HydrophobicContact CG-CG1 3.53Å
58P91.4Very high89.2Confident96 Ų9657.9 Ų57.962%0.62330%0.303SS*.THydrogen-bonded Turntrans-51.3129.9173.5-25.633.9000110.9K60P58-K60 PolarHBondContact O-N 3.03Å; P58-K60 VanDerWaalsContact O-N 3.16Å
59N91.8Very high88.7Confident177 Ų17759.2 Ų59.295%0.94730%0.299SS*.THydrogen-bonded Turntrans60.319.3179.8-48.8-44000115.3K57K57-N59 PolarHBondContact O-N 2.82Å
60K91.9Very high87.7Confident117 Ų11762.1 Ų62.151%0.50932%0.316SS..SBendtrans-116.9160.7173.1-61.8-161.6177.9-171.40111.3Q56 K57 P58Q56-K60 WeakPolarHBondContact CG-O 3.41Å; Q56-K60 PolarHBondContact NE2-O 2.73Å; K57-K60 HydrophobicContact CB-CB 4.01Å; K57-K60 HydrophobicContact CB-CD 3.95Å; K57-K60 HydrophobicContact CB-CG 4.02Å; K57-K60 HydrophobicContact CD-CD 4.28Å; K57-K60 PolarHBondContact O-N 2.98Å; P58-K60 PolarHBondContact O-N 3.03Å; P58-K60 VanDerWaalsContact O-N 3.16Å
61G91.3Very high86.3Confident55 Ų5564 Ų6457%0.56733%0.33SS*.  trans-67.9169.1170.900000112.3E63G61-E63 PolarHBondContact O-N 2.88Å
62L91.9Very high84.5Confident95 Ų9569.3 Ų69.350%0.49736%0.358SS..EExtended strand (participates in β ladder)trans-66.1123.6173-165.571000109.6Y54 Q56 H112Y54-L62 HydrophobicContact CD1-CD2 3.78Å; Y54-L62 HydrophobicContact CD1-CG 3.87Å; Y54-L62 HydrophobicContact CD2-CD2 4.33Å; Y54-L62 HydrophobicContact CE1-CD2 4.32Å; Y54-L62 HydrophobicContact CG-CD1 4.28Å; Y54-L62 HydrophobicContact CG-CD2 3.81Å; Y54-L62 HydrophobicContact CG-CG 3.92Å; Q56-L62 HydrophobicContact CB-CD1 4.19Å; L62-H112 HydrophobicContact CD1-CB 4.15Å; L62-H112 WeakPolarHBondContact CD1-CD2 3.38Å
63E90.4Very high82.8Confident67 Ų6772 Ų7231%0.31338%0.38SS..EExtended strand (participates in β ladder)trans-110.8135.8179-80.3177.6-143.600109.4Y54 W55 G61Y54-E63 VanDerWaalsContact CA-O 3.24Å; Y54-E63 WeakPolarHBondContact CA-O 3.4Å; Y54-E63 WeakPolarHBondContact CB-O 3.45Å; W55-E63 VanDerWaalsContact CD1-O 3.3Å; W55-E63 PolarHBondContact N-O 2.81Å; W55-E63 PolarHBondContact NE1-OE2 3.21Å; W55-E63 PolarHBondContact O-N 2.9Å; G61-E63 PolarHBondContact O-N 2.88Å
64Y88.1Confident81Confident99 Ų9973.1 Ų73.139%0.38839%0.39SS..EExtended strand (participates in β ladder)trans-73.5133.3179.8177.3-103.7000111.4H52 Y54 L66 H67H52-Y64 HydrophobicContact CB-CE2 4.48Å; H52-Y64 AromaticContact ND1-CE2 3.92Å; Y54-Y64 HydrophobicContact CD1-CD2 4.17Å; Y54-Y64 AromaticContact CE1-CD2 3.69Å; Y54-Y64 HydrophobicContact CE1-CD2 3.69Å; Y54-Y64 HydrophobicContact CE1-CG 4.42Å; Y64-L66 WeakPolarHBondContact OH-CA 3.4Å; Y64-H67 VanDerWaalsContact OH-CB 3.3Å; Y64-H67 WeakPolarHBondContact OH-CB 3.38Å; Y64-H67 VanDerWaalsContact OH-CG 3.32Å; Y64-H67 PolarHBondContact OH-N 3.36Å; Y64-H67 PolarHBondContact OH-ND1 3.1Å
65L85.7Confident79.1Confident15 Ų1579.2 Ų79.28%0.07942%0.42CS..EExtended strand (participates in β ladder)trans-98.2-67.5174.4-71.6176.2000111.1W53 W55 L85 L98 Y111W53-L65 HydrophobicContact CB-CB 4.34Å; W53-L65 WeakPolarHBondContact O-CB 3.3Å; W53-L65 PolarHBondContact O-N 2.86Å; W55-L65 HydrophobicContact CB-CD1 4.01Å; W55-L65 HydrophobicContact CB-CD2 4.41Å; W55-L65 HydrophobicContact CB-CG 4.22Å; W55-L65 HydrophobicContact CD2-CD2 3.5Å; W55-L65 HydrophobicContact CD2-CG 4.27Å; W55-L65 HydrophobicContact CE3-CD2 3.88Å; W55-L65 HydrophobicContact CG-CD1 4.22Å; W55-L65 HydrophobicContact CG-CD2 3.72Å; W55-L65 HydrophobicContact CG-CG 3.95Å; W55-L65 HydrophobicContact CZ2-CD2 4.25Å; W55-L65 HydrophobicContact CZ3-CD2 4.37Å; L65-L85 HydrophobicContact CD1-CD1 4.39Å; L65-L85 HydrophobicContact CD2-CD1 3.83Å; L65-L98 HydrophobicContact CD1-CD2 4.13Å; L65-Y111 HydrophobicContact CD1-CD1 3.82Å; L65-Y111 HydrophobicContact CD1-CE1 3.94Å
66L85.9Confident77.3Confident5 Ų579.8 Ų79.83%0.02642%0.424CS..EExtended strand (participates in β ladder)trans-170.2172.6-17566.392.8000110.5W53 Y64 A74 D76 L85 V87W53-L66 PolarHBondContact N-O 2.8Å; W53-L66 PolarHBondContact O-N 2.87Å; Y64-L66 WeakPolarHBondContact OH-CA 3.4Å; L66-A74 HydrophobicContact CD1-CB 4.13Å; L66-D76 HydrophobicContact CB-CB 3.8Å; L66-L85 HydrophobicContact CD2-CB 4.1Å; L66-V87 HydrophobicContact CD1-CB 3.55Å; L66-V87 HydrophobicContact CD1-CG1 4.23Å; L66-V87 HydrophobicContact CD1-CG2 3.26Å; L66-V87 HydrophobicContact CD2-CG2 3.98Å; L66-V87 HydrophobicContact CG-CG2 3.96Å
67H85.8Confident75Confident78 Ų7882.2 Ų82.236%0.36145%0.448SS..EExtended strand (participates in β ladder)trans-134154.6176.969-72000111.5I50 I51 Y64 A74I50-H67 HydrophobicContact CG2-CB 3.9Å; I51-H67 CarbonylContact O-C 3.45Å; I51-H67 WeakPolarHBondContact O-CA 3.24Å; I51-H67 WeakPolarHBondContact O-CB 3.43Å; Y64-H67 VanDerWaalsContact OH-CB 3.3Å; Y64-H67 WeakPolarHBondContact OH-CB 3.38Å; Y64-H67 VanDerWaalsContact OH-CG 3.32Å; Y64-H67 PolarHBondContact OH-N 3.36Å; Y64-H67 PolarHBondContact OH-ND1 3.1Å; H67-A74 WeakPolarHBondContact O-CB 3.45Å
68V84.5Confident72.8Confident1 Ų183.1 Ų83.11%0.00646%0.462CS..EExtended strand (participates in β ladder)trans-126.2124.2176.261.10000110.4I51 L70 A74 V87 K89I51-V68 HydrophobicContact CB-CG1 3.79Å; I51-V68 HydrophobicContact CG1-CG1 4.38Å; I51-V68 PolarHBondContact N-O 2.78Å; I51-V68 PolarHBondContact O-N 3.3Å; V68-L70 WeakPolarHBondContact CG2-O 3.03Å; V68-A74 HydrophobicContact CB-CB 4.38Å; V68-V87 HydrophobicContact CB-CG1 3.75Å; V68-V87 HydrophobicContact CG1-CG1 3.46Å; V68-V87 VanDerWaalsContact CG1-CG1 3.46Å; V68-V87 HydrophobicContact CG2-CG1 4.42Å; V68-K89 HydrophobicContact CG1-CB 4.12Å; V68-K89 HydrophobicContact CG1-CD 4.48Å; V68-K89 HydrophobicContact CG2-CB 3.89Å
69F75.1Confident70.6Confident107 Ų10782.3 Ų82.347%0.46947%0.471SS..  trans-103-41.8178.1-179-122000113.5I50 K89I50-F69 HydrophobicContact CB-CD2 4.39Å; I50-F69 HydrophobicContact CD1-CD2 4.23Å; I50-F69 HydrophobicContact CG1-CB 4.18Å; I50-F69 HydrophobicContact CG1-CD2 3.3Å; I50-F69 HydrophobicContact CG1-CE2 3.97Å; I50-F69 HydrophobicContact CG1-CG 4.06Å; F69-K89 WeakPolarHBondContact O-CE 3.37Å; F69-K89 PolarHBondContact O-NZ 2.61Å
70L67Low68.4Low95 Ų9577 Ų7750%0.49746%0.458SS..SBendtrans-109.2174.9177.2-68.8172.5000110.9V68 I72V68-L70 WeakPolarHBondContact CG2-O 3.03Å; L70-I72 HydrophobicContact CB-CB 4.46Å; L70-I72 HydrophobicContact CB-CD1 4.31Å; L70-I72 HydrophobicContact CB-CG1 4.27Å; L70-I72 HydrophobicContact CD1-CD1 4.29Å; L70-I72 PolarHBondContact O-N 3.4Å
71T57.4Low66.6Low106 Ų10677.5 Ų77.565%0.6546%0.46SS*.SBendtrans-62.323.1167.319.70000113.4K89T71-K89 WeakPolarHBondContact CG2-O 2.91Å
72I52.9Low64.9Low112 Ų11276.7 Ų76.757%0.57444%0.444SS*.SBendtrans-114137.1-176.5-60.2171.2000107.3L70 A74L70-I72 HydrophobicContact CB-CB 4.46Å; L70-I72 HydrophobicContact CB-CD1 4.31Å; L70-I72 HydrophobicContact CB-CG1 4.27Å; L70-I72 HydrophobicContact CD1-CD1 4.29Å; L70-I72 PolarHBondContact O-N 3.4Å; I72-A74 PolarHBondContact O-N 2.84Å; I72-A74 VanDerWaalsContact O-N 3.1Å
73S53.5Low63.7Low85 Ų8581.2 Ų81.259%0.59446%0.46SS*.  trans-55.5115.3174.5550000110.1Q75 V87S73-Q75 PolarHBondContact O-N 3.46Å; S73-V87 VanDerWaalsContact CA-O 3.31Å; S73-V87 WeakPolarHBondContact CA-O 3.44Å
74A52.1Low63.5Low27 Ų2779.7 Ų79.722%0.22345%0.452CS..PPolyproline II helixtrans-71.5123.317200000109.3L66 H67 V68 I72L66-A74 HydrophobicContact CD1-CB 4.13Å; H67-A74 WeakPolarHBondContact O-CB 3.45Å; V68-A74 HydrophobicContact CB-CB 4.38Å; I72-A74 PolarHBondContact O-N 2.84Å; I72-A74 VanDerWaalsContact O-N 3.1Å
75Q50.8Low63.4Low177 Ų17776 Ų7683%0.82744%0.439SS*.PPolyproline II helixtrans-103.7116.4171.9-154.7169.513.400106.5S73S73-Q75 PolarHBondContact O-N 3.46Å
76D52.2Low63.4Low31 Ų3178.7 Ų78.717%0.16645%0.451CS..PPolyproline II helixtrans-86.7154.7-164.5176.553.7000114.9L66 S78 T82L66-D76 HydrophobicContact CB-CB 3.8Å; D76-S78 WeakPolarHBondContact OD2-CB 2.95Å; D76-S78 PolarHBondContact OD2-N 2.87Å; D76-T82 HydrophobicContact CB-CG2 3.72Å
77C45.5Very low63.5Low128 Ų12878.5 Ų78.587%0.86545%0.45SS*.  trans-85.34.4-177.3-58.80000114.5G79C77-G79 PolarHBondContact O-N 2.97Å
78S44.3Very low63.6Low73 Ų7377.8 Ų77.851%0.5145%0.454SS..SBendtrans-94.240.2-173.1-171.30000116.1D76 G80D76-S78 WeakPolarHBondContact OD2-CB 2.95Å; D76-S78 PolarHBondContact OD2-N 2.87Å; S78-G80 PolarHBondContact O-N 2.84Å
79G43.8Very low63.9Low79 Ų7978.2 Ų78.281%0.81446%0.455SS*.THydrogen-bonded Turntrans58.255.4158.900000116.9C77C77-G79 PolarHBondContact O-N 2.97Å
80G46.8Very low64.6Low66 Ų6676.2 Ų76.268%0.6845%0.45SS*.THydrogen-bonded Turntrans114.4-18.9156.500000117.9S78 T82S78-G80 PolarHBondContact O-N 2.84Å; G80-T82 PolarHBondContact O-N 3.34Å
81K52.8Low65.6Low127 Ų12773.6 Ų73.655%0.55244%0.442SS*.G310 helixtrans-74.71.6176.9-67.8-179.9-179.1171.60114.3W55W55-K81 HydrophobicContact CH2-CD 4.26Å; W55-K81 HydrophobicContact CZ2-CD 4.39Å
82T56.7Low67.1Low37 Ų3777.2 Ų77.223%0.22745%0.451CS..G310 helixtrans-100.4-11.1-155.856.10000115.9D76 G80 K84D76-T82 HydrophobicContact CB-CG2 3.72Å; G80-T82 PolarHBondContact O-N 3.34Å; T82-K84 PolarHBondContact O-N 2.94Å
83K67.1Low68.9Low191 Ų19175.1 Ų75.183%0.8344%0.443SS*.G310 helixtrans-68.1-21.1172.6-73.1-173.4179-179.80113
84K84.8Confident70.6Confident35 Ų3572.4 Ų72.415%0.15243%0.425CS..SBendtrans-86.2-31.7-175.3-164.1178.3-175.41790112.7T82 I100 K101 F102 E104 D107T82-K84 PolarHBondContact O-N 2.94Å; K84-I100 HydrophobicContact CG-CG2 4.37Å; K84-K101 WeakPolarHBondContact CE-O 3.48Å; K84-K101 HydrophobicContact CG-CB 4.4Å; K84-K101 WeakPolarHBondContact CG-O 3.44Å; K84-K101 WeakPolarHBondContact O-CB 3.46Å; K84-K101 PolarHBondContact O-N 2.81Å; K84-F102 WeakPolarHBondContact CE-O 3.48Å; K84-F102 PolarHBondContact NZ-O 2.82Å; K84-E104 IonicContact NZ-OE2 2.56Å; K84-E104 PolarHBondContact NZ-OE2 3.2Å; K84-D107 WeakPolarHBondContact CE-OD2 3.49Å; K84-D107 IonicContact NZ-OD1 3.75Å; K84-D107 PolarHBondContact NZ-OD1 2.78Å; K84-D107 IonicContact NZ-OD2 2.9Å; K84-D107 PolarHBondContact NZ-OD2 2.8Å
85L86.2Confident72.5Confident22 Ų2272.2 Ų72.212%0.11542%0.42CS..EExtended strand (participates in β ladder)trans-104.6131.8-173.4-56.9179.8000110.9L65 L66 L98 K99 I100L65-L85 HydrophobicContact CD1-CD1 4.39Å; L65-L85 HydrophobicContact CD2-CD1 3.83Å; L66-L85 HydrophobicContact CD2-CB 4.1Å; L85-L98 HydrophobicContact CB-CD1 4.31Å; L85-L98 HydrophobicContact CD2-CD1 4.36Å; L85-K99 CarbonylContact C-O 3.57Å; L85-K99 WeakPolarHBondContact CA-O 3.42Å; L85-I100 HydrophobicContact CD2-CB 4.08Å; L85-I100 HydrophobicContact CD2-CG1 3.66Å; L85-I100 HydrophobicContact CD2-CG2 3.9Å
86E86.8Confident74.5Confident70 Ų7063.8 Ų63.833%0.32738%0.381SS..EExtended strand (participates in β ladder)trans-129.4131.3172.2-60.6178.7153.300108.5K99 K101E86-K99 HydrophobicContact CB-CB 4.26Å; E86-K99 PolarHBondContact N-O 2.85Å; E86-K99 PolarHBondContact O-N 3.24Å; E86-K99 VanDerWaalsContact OE2-CD 3.27Å; E86-K99 WeakPolarHBondContact OE2-CD 3.19Å; E86-K99 WeakPolarHBondContact OE2-CE 3.36Å; E86-K99 IonicContact OE2-NZ 2.61Å; E86-K99 PolarHBondContact OE2-NZ 3.07Å; E86-K101 VanDerWaalsContact CD-NZ 3.31Å; E86-K101 WeakPolarHBondContact OE1-CE 3.4Å; E86-K101 IonicContact OE1-NZ 2.74Å; E86-K101 PolarHBondContact OE1-NZ 2.89Å; E86-K101 VanDerWaalsContact OE2-CE 3.28Å; E86-K101 WeakPolarHBondContact OE2-CE 3.31Å; E86-K101 IonicContact OE2-NZ 3.49Å
87V87.5Confident76.4Confident2 Ų263.6 Ų63.61%0.01238%0.381CS..EExtended strand (participates in β ladder)trans-115.5138.1174.1172.20000110.6W53 L66 V68 S73 T97 L98W53-V87 HydrophobicContact CG-CG2 4.28Å; L66-V87 HydrophobicContact CD1-CB 3.55Å; L66-V87 HydrophobicContact CD1-CG1 4.23Å; L66-V87 HydrophobicContact CD1-CG2 3.26Å; L66-V87 HydrophobicContact CD2-CG2 3.98Å; L66-V87 HydrophobicContact CG-CG2 3.96Å; V68-V87 HydrophobicContact CB-CG1 3.75Å; V68-V87 HydrophobicContact CG1-CG1 3.46Å; V68-V87 VanDerWaalsContact CG1-CG1 3.46Å; V68-V87 HydrophobicContact CG2-CG1 4.42Å; S73-V87 VanDerWaalsContact CA-O 3.31Å; S73-V87 WeakPolarHBondContact CA-O 3.44Å; V87-T97 CarbonylContact C-O 3.58Å; V87-T97 VanDerWaalsContact CA-O 3.3Å; V87-T97 WeakPolarHBondContact CA-O 3.09Å; V87-L98 HydrophobicContact CG2-CB 4.13Å; V87-L98 HydrophobicContact CG2-CD1 3.36Å; V87-L98 HydrophobicContact CG2-CG 4.35Å
88S88.3Confident78.5Confident62 Ų6257.5 Ų57.543%0.43434%0.34SS..EExtended strand (participates in β ladder)trans-120.8158.717067.40000111.3S96 T97S88-S96 CarbonylContact O-C 3.56Å; S88-S96 VanDerWaalsContact O-CA 3.27Å; S88-S96 WeakPolarHBondContact O-CA 3.27Å; S88-S96 PolarHBondContact O-OG 3.42Å; S88-T97 PolarHBondContact N-O 3.1Å; S88-T97 PolarHBondContact O-N 3.12Å
89K89.8Confident80.8Confident10 Ų1056.8 Ų56.84%0.04333%0.328CS..EExtended strand (participates in β ladder)trans-132129.5175.2-169.917483.71660108.7F46 S47 K49 I51 V68 F69 T71 T95F46-K89 HydrophobicContact CE1-CD 3.94Å; F46-K89 HydrophobicContact CE1-CG 3.56Å; F46-K89 HydrophobicContact CZ-CD 4.34Å; F46-K89 HydrophobicContact CZ-CG 3.98Å; S47-K89 PolarHBondContact O-NZ 3.47Å; K49-K89 PolarHBondContact O-NZ 3Å; I51-K89 HydrophobicContact CG1-CD 3.93Å; V68-K89 HydrophobicContact CG1-CB 4.12Å; V68-K89 HydrophobicContact CG1-CD 4.48Å; V68-K89 HydrophobicContact CG2-CB 3.89Å; F69-K89 WeakPolarHBondContact O-CE 3.37Å; F69-K89 PolarHBondContact O-NZ 2.61Å; T71-K89 WeakPolarHBondContact CG2-O 2.91Å; K89-T95 CarbonylContact C-O 3.58Å; K89-T95 WeakPolarHBondContact CA-O 2.85Å
90N90.2Very high83Confident66 Ų6653.1 Ų53.135%0.35329%0.289SS..EExtended strand (participates in β ladder)trans-116.5111.1174.9-174.7-14.2000109.4F46 H92 T93 S94 T95F46-N90 WeakPolarHBondContact CE1-O 3.4Å; N90-H92 WeakPolarHBondContact OD1-CB 3.14Å; N90-H92 PolarHBondContact OD1-N 3.24Å; N90-T93 WeakPolarHBondContact CB-OG1 3.42Å; N90-T93 VanDerWaalsContact CG-OG1 3.32Å; N90-T93 PolarHBondContact ND2-OG1 2.92Å; N90-S94 WeakPolarHBondContact O-CA 3.44Å; N90-S94 PolarHBondContact O-N 3.03Å; N90-S94 VanDerWaalsContact O-N 3.08Å; N90-T95 PolarHBondContact N-O 2.64Å; N90-T95 PolarHBondContact O-N 2.76Å
91A88.3Confident85.1Confident39 Ų3952.3 Ų52.332%0.32227%0.267SS..THydrogen-bonded Turntrans-70.3-30.1-179.300000113.3
92H88.3Confident86.8Confident182 Ų18252.4 Ų52.484%0.84327%0.268SS*.THydrogen-bonded Turntrans-69.7-40.2-178.3-6590.4000111.7N90N90-H92 WeakPolarHBondContact OD1-CB 3.14Å; N90-H92 PolarHBondContact OD1-N 3.24Å
93T90.1Very high88.5Confident68 Ų6851.8 Ų51.842%0.41726%0.263SS..THydrogen-bonded Turntrans-97.11.4-179.764.10000112.9N90 T95N90-T93 WeakPolarHBondContact CB-OG1 3.42Å; N90-T93 VanDerWaalsContact CG-OG1 3.32Å; N90-T93 PolarHBondContact ND2-OG1 2.92Å; T93-T95 VanDerWaalsContact C-N 3.25Å; T93-T95 WeakPolarHBondContact CB-OG1 3.41Å; T93-T95 PolarHBondContact O-N 2.88Å; T93-T95 PolarHBondContact O-OG1 2.8Å; T93-T95 WeakPolarHBondContact OG1-CB 3.29Å; T93-T95 PolarHBondContact OG1-OG1 2.81Å
94S90.7Very high89.6Confident29 Ų2947.8 Ų47.820%0.20325%0.247CC..THydrogen-bonded Turntrans46.748.8-172.3-57.30000112.8K40 A41 F46 N90K40-S94 WeakPolarHBondContact CA-O 3.43Å; A41-S94 PolarHBondContact N-O 2.94Å; A41-S94 WeakPolarHBondContact O-CB 3.09Å; F46-S94 WeakPolarHBondContact CE2-O 3.41Å; N90-S94 WeakPolarHBondContact O-CA 3.44Å; N90-S94 PolarHBondContact O-N 3.03Å; N90-S94 VanDerWaalsContact O-N 3.08Å
95T91.8Very high89.8Confident22 Ų2254.1 Ų54.114%0.13528%0.275CS..EExtended strand (participates in β ladder)trans-121139-173.3-480000110.8W39 K89 N90 T93W39-T95 CarbonylContact O-C 3.44Å; W39-T95 VanDerWaalsContact O-CA 3.29Å; W39-T95 WeakPolarHBondContact O-CA 3.38Å; K89-T95 CarbonylContact C-O 3.58Å; K89-T95 WeakPolarHBondContact CA-O 2.85Å; N90-T95 PolarHBondContact N-O 2.64Å; N90-T95 PolarHBondContact O-N 2.76Å; T93-T95 VanDerWaalsContact C-N 3.25Å; T93-T95 WeakPolarHBondContact CB-OG1 3.41Å; T93-T95 PolarHBondContact O-N 2.88Å; T93-T95 PolarHBondContact O-OG1 2.8Å; T93-T95 WeakPolarHBondContact OG1-CB 3.29Å; T93-T95 PolarHBondContact OG1-OG1 2.81Å
96S91.6Very high89.8Confident0 Ų058.4 Ų58.40%029%0.294CS..EExtended strand (participates in β ladder)trans-113.6138.4162.1-172.50000109.5S38 W39 W53 S88S38-S96 CarbonylContact C-O 3.56Å; S38-S96 WeakPolarHBondContact CA-O 3.28Å; W39-S96 PolarHBondContact N-O 3.22Å; W39-S96 PolarHBondContact O-N 2.86Å; W53-S96 PolarHBondContact NE1-OG 2.97Å; S88-S96 CarbonylContact O-C 3.56Å; S88-S96 VanDerWaalsContact O-CA 3.27Å; S88-S96 WeakPolarHBondContact O-CA 3.27Å; S88-S96 PolarHBondContact O-OG 3.42Å
97T92.1Very high89.9Confident27 Ų2755.8 Ų55.817%0.16628%0.283CS..EExtended strand (participates in β ladder)trans-124.2123.3179.9-56.70000109.9H36 I37 S38 V87 S88H36-T97 HydrophobicContact CB-CG2 4.18Å; I37-T97 CarbonylContact O-C 3.45Å; I37-T97 VanDerWaalsContact O-CA 3.25Å; I37-T97 WeakPolarHBondContact O-CA 3.31Å; S38-T97 PolarHBondContact OG-OG1 2.84Å; V87-T97 CarbonylContact C-O 3.58Å; V87-T97 VanDerWaalsContact CA-O 3.3Å; V87-T97 WeakPolarHBondContact CA-O 3.09Å; S88-T97 PolarHBondContact N-O 3.1Å; S88-T97 PolarHBondContact O-N 3.12Å
98L91.5Very high90.1Very high0 Ų062.8 Ų62.80%032%0.315CS..EExtended strand (participates in β ladder)trans-94.6120.6168.6174.566000109.3H36 I37 W53 L65 L85 V87 I100 Y111H36-L98 CarbonylContact C-O 3.49Å; H36-L98 WeakPolarHBondContact CA-O 3.33Å; I37-L98 HydrophobicContact CB-CB 4.4Å; I37-L98 HydrophobicContact CD1-CD2 4.43Å; I37-L98 PolarHBondContact N-O 3.43Å; I37-L98 PolarHBondContact O-N 3.18Å; W53-L98 HydrophobicContact CD2-CB 3.82Å; W53-L98 HydrophobicContact CD2-CD2 4.14Å; W53-L98 HydrophobicContact CD2-CG 4.49Å; W53-L98 HydrophobicContact CE3-CB 3.81Å; W53-L98 HydrophobicContact CE3-CD2 3.65Å; W53-L98 HydrophobicContact CE3-CG 4.34Å; W53-L98 HydrophobicContact CH2-CB 3.8Å; W53-L98 HydrophobicContact CZ2-CB 3.82Å; W53-L98 HydrophobicContact CZ3-CB 3.8Å; W53-L98 HydrophobicContact CZ3-CD2 4.06Å; L65-L98 HydrophobicContact CD1-CD2 4.13Å; L85-L98 HydrophobicContact CB-CD1 4.31Å; L85-L98 HydrophobicContact CD2-CD1 4.36Å; V87-L98 HydrophobicContact CG2-CB 4.13Å; V87-L98 HydrophobicContact CG2-CD1 3.36Å; V87-L98 HydrophobicContact CG2-CG 4.35Å; L98-I100 HydrophobicContact CD2-CG1 4.43Å; L98-I100 HydrophobicContact CG-CG1 4.24Å; L98-Y111 HydrophobicContact CD2-CD1 3.47Å; L98-Y111 VanDerWaalsContact CD2-CD1 3.47Å; L98-Y111 HydrophobicContact CD2-CE1 3.92Å; L98-Y111 HydrophobicContact CD2-CG 4.23Å
99K91.3Very high90.3Very high58 Ų5861.1 Ų61.125%0.25230%0.302SS..EExtended strand (participates in β ladder)trans-103.9127.3172.9177.8-175.3171-162.10109.5A35 L85 E86A35-K99 CarbonylContact O-C 3.56Å; A35-K99 VanDerWaalsContact O-CA 3.29Å; A35-K99 WeakPolarHBondContact O-CA 3.45Å; L85-K99 CarbonylContact C-O 3.57Å; L85-K99 WeakPolarHBondContact CA-O 3.42Å; E86-K99 HydrophobicContact CB-CB 4.26Å; E86-K99 PolarHBondContact N-O 2.85Å; E86-K99 PolarHBondContact O-N 3.24Å; E86-K99 VanDerWaalsContact OE2-CD 3.27Å; E86-K99 WeakPolarHBondContact OE2-CD 3.19Å; E86-K99 WeakPolarHBondContact OE2-CE 3.36Å; E86-K99 IonicContact OE2-NZ 2.61Å; E86-K99 PolarHBondContact OE2-NZ 3.07Å
100I90.9Very high90.4Very high2 Ų264.7 Ų64.71%0.0132%0.324CS..EExtended strand (participates in β ladder)trans-112.5115.8177.5-52.6157.7000106.5S34 A35 I37 K84 L85 L98 L103 Y111S34-I100 CarbonylContact C-O 3.59Å; S34-I100 WeakPolarHBondContact CA-O 3.38Å; S34-I100 WeakPolarHBondContact CB-O 3.45Å; A35-I100 PolarHBondContact N-O 2.99Å; A35-I100 PolarHBondContact O-N 3.15Å; I37-I100 HydrophobicContact CD1-CD1 3.73Å; I37-I100 HydrophobicContact CG1-CD1 4.39Å; K84-I100 HydrophobicContact CG-CG2 4.37Å; L85-I100 HydrophobicContact CD2-CB 4.08Å; L85-I100 HydrophobicContact CD2-CG1 3.66Å; L85-I100 HydrophobicContact CD2-CG2 3.9Å; L98-I100 HydrophobicContact CD2-CG1 4.43Å; L98-I100 HydrophobicContact CG-CG1 4.24Å; I100-L103 HydrophobicContact CB-CD2 4.13Å; I100-L103 HydrophobicContact CG2-CD2 3.74Å; I100-Y111 HydrophobicContact CD1-CD1 4.48Å; I100-Y111 HydrophobicContact CD1-CD2 4.45Å; I100-Y111 HydrophobicContact CD1-CE1 3.78Å; I100-Y111 HydrophobicContact CD1-CE2 3.76Å; I100-Y111 WeakPolarHBondContact CD1-OH 3.31Å
101K89.8Confident90.5Very high49 Ų4962.6 Ų62.621%0.21331%0.312CS..  trans-83.1157.9175.7-62.7176.4-177.8168.30110.3K84 E86 L103K84-K101 WeakPolarHBondContact CE-O 3.48Å; K84-K101 HydrophobicContact CG-CB 4.4Å; K84-K101 WeakPolarHBondContact CG-O 3.44Å; K84-K101 WeakPolarHBondContact O-CB 3.46Å; K84-K101 PolarHBondContact O-N 2.81Å; E86-K101 VanDerWaalsContact CD-NZ 3.31Å; E86-K101 WeakPolarHBondContact OE1-CE 3.4Å; E86-K101 IonicContact OE1-NZ 2.74Å; E86-K101 PolarHBondContact OE1-NZ 2.89Å; E86-K101 VanDerWaalsContact OE2-CE 3.28Å; E86-K101 WeakPolarHBondContact OE2-CE 3.31Å; E86-K101 IonicContact OE2-NZ 3.49Å; K101-L103 PolarHBondContact O-N 3.06Å
102F89.8Confident90.6Very high129 Ų12963.9 Ų63.957%0.56631%0.311SS*.SBendtrans45.760.8169.9-49.1-66.7000113.4K33 K84 E104K33-F102 PolarHBondContact O-N 3.37Å; K84-F102 WeakPolarHBondContact CE-O 3.48Å; K84-F102 PolarHBondContact NZ-O 2.82Å; F102-E104 PolarHBondContact O-N 3.5Å
103L90.7Very high90.8Very high25 Ų2556.3 Ų56.313%0.13128%0.278CS..  trans-54.4134.2-176.4-74.5166.3000112.4R29 A31 N32 K33 A35 I100 K101 D107R29-L103 HydrophobicContact CB-CD1 3.46Å; R29-L103 VanDerWaalsContact CB-CD1 3.46Å; R29-L103 HydrophobicContact CG-CD1 4.28Å; A31-L103 WeakPolarHBondContact CA-O 3.45Å; N32-L103 PolarHBondContact N-O 3.49Å; K33-L103 WeakPolarHBondContact O-CG 3.41Å; K33-L103 PolarHBondContact O-N 2.84Å; A35-L103 HydrophobicContact CB-CD1 3.79Å; A35-L103 HydrophobicContact CB-CD2 4.18Å; A35-L103 HydrophobicContact CB-CG 4.37Å; I100-L103 HydrophobicContact CB-CD2 4.13Å; I100-L103 HydrophobicContact CG2-CD2 3.74Å; K101-L103 PolarHBondContact O-N 3.06Å; L103-D107 WeakPolarHBondContact CA-OD2 3.27Å; L103-D107 HydrophobicContact CD2-CB 4.02Å
104E90.6Very high90.8Very high107 Ų10755 Ų5550%0.528%0.275SS..  trans-127168177.4-66.3165.415300109.3K84 F102 E106 D107K84-E104 IonicContact NZ-OE2 2.56Å; K84-E104 PolarHBondContact NZ-OE2 3.2Å; F102-E104 PolarHBondContact O-N 3.5Å; E104-E106 WeakPolarHBondContact CB-OE2 3.25Å; E104-E106 PolarHBondContact O-N 3.5Å; E104-D107 PolarHBondContact N-OD2 3.31Å; E104-D107 WeakPolarHBondContact O-CB 3.29Å; E104-D107 PolarHBondContact O-N 3.08Å
105K88.8Confident90.7Very high168 Ų16855 Ų5573%0.7327%0.274SS*.G310 helixtrans-62.1-28.8-178.3-169.1174-178.3178.60112D107 E108K105-D107 PolarHBondContact O-N 3.47Å; K105-E108 VanDerWaalsContact O-CB 3.32Å; K105-E108 WeakPolarHBondContact O-CB 3.48Å; K105-E108 PolarHBondContact O-N 3.02Å
106E87.7Confident90.4Very high111 Ų11163 Ų6352%0.51930%0.302SS..G310 helixtrans-69.1-17178.6-64.668.5-151.200113.4E104 E108E104-E106 WeakPolarHBondContact CB-OE2 3.25Å; E104-E106 PolarHBondContact O-N 3.5Å; E106-E108 VanDerWaalsContact C-N 3.35Å
107D88.7Confident89.7Confident16 Ų1666.7 Ų66.79%0.08632%0.321CS..G310 helixtrans-88.4-3.3176.6-50.6-46.5000112.8K84 L103 E104 K105 V109 Y111K84-D107 WeakPolarHBondContact CE-OD2 3.49Å; K84-D107 IonicContact NZ-OD1 3.75Å; K84-D107 PolarHBondContact NZ-OD1 2.78Å; K84-D107 IonicContact NZ-OD2 2.9Å; K84-D107 PolarHBondContact NZ-OD2 2.8Å; L103-D107 WeakPolarHBondContact CA-OD2 3.27Å; L103-D107 HydrophobicContact CD2-CB 4.02Å; E104-D107 PolarHBondContact N-OD2 3.31Å; E104-D107 WeakPolarHBondContact O-CB 3.29Å; E104-D107 PolarHBondContact O-N 3.08Å; K105-D107 PolarHBondContact O-N 3.47Å; D107-V109 PolarHBondContact O-N 2.94Å; D107-Y111 WeakPolarHBondContact O-CE2 3.09Å; D107-Y111 PolarHBondContact O-OH 2.97Å
108E91.2Very high88.6Confident149 Ų14976.5 Ų76.570%0.69636%0.355SS*.  trans-74.477.9174.6-167.8-176.3165.200109.7K105 E106K105-E108 VanDerWaalsContact O-CB 3.32Å; K105-E108 WeakPolarHBondContact O-CB 3.48Å; K105-E108 PolarHBondContact O-N 3.02Å; E106-E108 VanDerWaalsContact C-N 3.35Å
109V92Very high87Confident27 Ų2786.9 Ų86.916%0.16440%0.403CS..SBendtrans-142.8169.4-173.7-56.90000110.2W55 Q56 K57 D107 Y111W55-V109 HydrophobicContact CB-CG2 3.83Å; W55-V109 HydrophobicContact CE3-CG2 4.23Å; Q56-V109 WeakPolarHBondContact O-CB 3.3Å; K57-V109 HydrophobicContact CB-CG1 4.38Å; K57-V109 HydrophobicContact CG-CG1 3.53Å; D107-V109 PolarHBondContact O-N 2.94Å; V109-Y111 HydrophobicContact CG2-CD2 4.01Å; V109-Y111 HydrophobicContact CG2-CE1 4.03Å; V109-Y111 HydrophobicContact CG2-CE2 3.42Å; V109-Y111 VanDerWaalsContact CG2-CE2 3.42Å; V109-Y111 VanDerWaalsContact CG2-CZ 3.41Å; V109-Y111 WeakPolarHBondContact O-CD2 3.33Å
110V92.5Very high86.8Confident84 Ų8488.4 Ų88.451%0.50941%0.411SS..EExtended strand (participates in β ladder)trans-85.9129.5171.2-171.50000108.8W55 Q56 H112W55-V110 CarbonylContact C-O 3.6Å; W55-V110 VanDerWaalsContact CA-O 3.28Å; W55-V110 WeakPolarHBondContact CA-O 3.1Å; Q56-V110 HydrophobicContact CB-CB 4.48Å; Q56-V110 PolarHBondContact N-O 2.9Å; Q56-V110 PolarHBondContact O-N 2.93Å; Q56-V110 VanDerWaalsContact O-N 3.15Å; V110-H112 VanDerWaalsContact CG1-NE2 3.31Å; V110-H112 WeakPolarHBondContact CG1-NE2 3.37Å
111Y92.4Very high86.6Confident22 Ų2292.9 Ų92.99%0.08643%0.432CS..EExtended strand (participates in β ladder)trans-102.4131.5175.1-66.3-92.8000109.5I37 Y54 W55 L65 L98 I100 D107 V109I37-Y111 HydrophobicContact CD1-CD1 4.12Å; I37-Y111 HydrophobicContact CD1-CD2 3.27Å; I37-Y111 HydrophobicContact CD1-CE2 3.85Å; I37-Y111 HydrophobicContact CD1-CG 3.42Å; I37-Y111 VanDerWaalsContact CD1-CG 3.42Å; Y54-Y111 WeakPolarHBondContact O-CA 3.37Å; W55-Y111 HydrophobicContact CB-CD1 4.14Å; W55-Y111 HydrophobicContact CB-CE1 4.16Å; L65-Y111 HydrophobicContact CD1-CD1 3.82Å; L65-Y111 HydrophobicContact CD1-CE1 3.94Å; L98-Y111 HydrophobicContact CD2-CD1 3.47Å; L98-Y111 VanDerWaalsContact CD2-CD1 3.47Å; L98-Y111 HydrophobicContact CD2-CE1 3.92Å; L98-Y111 HydrophobicContact CD2-CG 4.23Å; I100-Y111 HydrophobicContact CD1-CD1 4.48Å; I100-Y111 HydrophobicContact CD1-CD2 4.45Å; I100-Y111 HydrophobicContact CD1-CE1 3.78Å; I100-Y111 HydrophobicContact CD1-CE2 3.76Å; I100-Y111 WeakPolarHBondContact CD1-OH 3.31Å; D107-Y111 WeakPolarHBondContact O-CE2 3.09Å; D107-Y111 PolarHBondContact O-OH 2.97Å; V109-Y111 HydrophobicContact CG2-CD2 4.01Å; V109-Y111 HydrophobicContact CG2-CE1 4.03Å; V109-Y111 HydrophobicContact CG2-CE2 3.42Å; V109-Y111 VanDerWaalsContact CG2-CE2 3.42Å; V109-Y111 VanDerWaalsContact CG2-CZ 3.41Å; V109-Y111 WeakPolarHBondContact O-CD2 3.33Å
112H91Very high86.4Confident66 Ų6695.3 Ų95.331%0.30644%0.444SS..EExtended strand (participates in β ladder)trans-117.9145.7179.9-57.8-91.2000110.6W53 Y54 Q56 L62 V110W53-H112 WeakPolarHBondContact CA-O 3.04Å; Y54-H112 PolarHBondContact N-O 3.35Å; Y54-H112 PolarHBondContact O-N 3.05Å; Q56-H112 PolarHBondContact OE1-NE2 2.78Å; L62-H112 HydrophobicContact CD1-CB 4.15Å; L62-H112 WeakPolarHBondContact CD1-CD2 3.38Å; V110-H112 VanDerWaalsContact CG1-NE2 3.31Å; V110-H112 WeakPolarHBondContact CG1-NE2 3.37Å
113C90.8Very high86.2Confident23 Ų2393.4 Ų93.416%0.15544%0.437CS..EExtended strand (participates in β ladder)trans-125.1136.2176.7-177.20000109.4W39 I51 H52 W53W39-C113 HydrophobicContact CB-CB 3.84Å; W39-C113 HydrophobicContact CD2-CB 3.88Å; W39-C113 HydrophobicContact CE3-CB 4.46Å; W39-C113 HydrophobicContact CG-CB 3.6Å; W39-C113 VanDerWaalsContact CG-SG 3.57Å; I51-C113 WeakPolarHBondContact CG2-SG 3.47Å; H52-C113 CarbonylContact O-C 3.51Å; H52-C113 WeakPolarHBondContact O-CA 3.34Å; W53-C113 HydrophobicContact CD2-CB 4.28Å; W53-C113 HydrophobicContact CE3-CB 4.19Å; W53-C113 HydrophobicContact CH2-CB 4.18Å; W53-C113 HydrophobicContact CZ2-CB 4.25Å; W53-C113 HydrophobicContact CZ3-CB 4.14Å
114A90Very high85.9Confident42 Ų4297.6 Ų97.635%0.34746%0.456SS..EExtended strand (participates in β ladder)trans-142.6154-179.200000112.3H52 Y54H52-A114 PolarHBondContact N-O 3.49Å; H52-A114 PolarHBondContact O-N 2.97Å; Y54-A114 HydrophobicContact CE2-CB 4.08Å
115C89.8Confident85.6Confident27 Ų2797 Ų9718%0.18245%0.453CS..EExtended strand (participates in β ladder)trans-146.9157.5170.777.50000110.3W39 I43 K49 I50 I51W39-C115 HydrophobicContact CH2-CB 4.24Å; I43-C115 WeakPolarHBondContact CD1-SG 3.47Å; K49-C115 HydrophobicContact CB-CB 4.41Å; I50-C115 WeakPolarHBondContact O-CB 3.48Å; I51-C115 HydrophobicContact CD1-CB 3.61Å
116W84.3Confident85.4Confident190 Ų19091.9 Ų91.972%0.7243%0.433SS*.PPolyproline II helixtrans-88.5119.1179.5-59.497.6000111.3K49 H52K49-W116 WeakPolarHBondContact CD-O 3.04Å; K49-W116 PolarHBondContact NZ-O 3.38Å; H52-W116 AromaticContact NE2-CD1 3.81Å; H52-W116 AromaticContact NE2-NE1 3.65Å
117I78.8Confident85.2Confident79 Ų7990.5 Ų90.541%0.40543%0.427SS..PPolyproline II helixtrans-94.1119.9169.5-56.1177000106.7I43I43-I117 HydrophobicContact CG2-CD1 4.14Å
118R68.6Low84.9Confident232 Ų23296.7 Ų96.788%0.87546%0.455SS*.PPolyproline II helixtrans-83.4125.2170.3-68.7-172.6-178.6-179.80106.2
119H57.8Low84.4Confident219 Ų21991.9 Ų91.9100%1.01443%0.433SS*.  trans-94.70170.4-73.4-79.4000109.4

Retrieved 119 of 119 residues in 60.9 ms (Link to these results)