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Probable non-functional immunoglobulin kappa variable 3-7

Probable non-functional open reading frame (ORF) of V region of the variable domain of immunoglobulin light chains1. Non-functional ORF generally cannot participate in the synthesis of a productive immunoglobulin 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. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens3,4. The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen5,6.

AlphaFold DB , UniProt , Accession A0A075B6H7, Species HUMAN (Homo sapiens, Human), Gene IGKV3-7, Length 116 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
1M46.9Very low61.9Low236 Ų236123.5 Ų123.5100%1.16366%0.663SS**  092.40-71.7163.476.300105.7A3M1-A3 PolarHBondContact O-N 3.02Å; M1-A3 VanDerWaalsContact O-N 3.16Å
2E56.3Low62.2Low188 Ų188122.4 Ų122.488%0.87966%0.656SS**  trans-75.499.7179.4-64.7-65.3113.900107.5
3A59.1Low62.7Low80 Ų80122.9 Ų122.966%0.66166%0.657SS**  trans-62.8128.2168.600000107.4M1 A5M1-A3 PolarHBondContact O-N 3.02Å; M1-A3 VanDerWaalsContact O-N 3.16Å; A3-A5 PolarHBondContact O-N 2.99Å
4P55.7Low62.7Low74 Ų74128.8 Ų128.848%0.48167%0.666SS.*  trans-71.8123-16228.3-31.9000108.5Q6 L7P4-Q6 HydrophobicContact CB-CB 4.44Å; P4-Q6 PolarHBondContact O-N 3.28Å; P4-L7 HydrophobicContact CG-CB 4.01Å; P4-L7 PolarHBondContact O-N 3.35Å
5A70.1Confident62.7Low72 Ų72128.3 Ų128.360%0.59566%0.664SS**Hα-helixtrans-47.8-27.6173.100000112.5A3 L8 F9A3-A5 PolarHBondContact O-N 2.99Å; A5-L8 PolarHBondContact O-N 2.88Å; A5-F9 WeakPolarHBondContact O-CB 3.27Å; A5-F9 PolarHBondContact O-N 3.26Å
6Q68Low62.6Low142 Ų142127 Ų12766%0.66467%0.666SS**Hα-helixtrans-59-42.1173.1-63.3-80.8-88.200113.7P4 F9 L10P4-Q6 HydrophobicContact CB-CB 4.44Å; P4-Q6 PolarHBondContact O-N 3.28Å; Q6-F9 PolarHBondContact O-N 3.39Å; Q6-L10 WeakPolarHBondContact O-CB 3.41Å; Q6-L10 VanDerWaalsContact O-CG 3.27Å; Q6-L10 WeakPolarHBondContact O-CG 3.42Å; Q6-L10 PolarHBondContact O-N 2.84Å
7L65.8Low62.3Low106 Ų106128.2 Ų128.256%0.55567%0.673SS**Hα-helixtrans-69.1-39.4179.1-17371.4000110.8P4 L11P4-L7 HydrophobicContact CG-CB 4.01Å; P4-L7 PolarHBondContact O-N 3.35Å; L7-L11 HydrophobicContact CG-CD1 4.43Å; L7-L11 WeakPolarHBondContact O-CB 3.37Å; L7-L11 PolarHBondContact O-N 3.14Å
8L62.7Low62.2Low113 Ų113128.1 Ų128.159%0.59268%0.679SS**Hα-helixtrans-62.4-44171.8-84.9156.5000111.5A5 L11 L12A5-L8 PolarHBondContact O-N 2.88Å; L8-L11 PolarHBondContact O-N 3.37Å; L8-L12 WeakPolarHBondContact O-CG 3.42Å; L8-L12 PolarHBondContact O-N 2.92Å
9F64.5Low62.3Low137 Ų137126.6 Ų126.660%0.60168%0.675SS**Hα-helixtrans-64.2-42.4178-135.6-86.1000112.1A5 Q6 L12 L13A5-F9 WeakPolarHBondContact O-CB 3.27Å; A5-F9 PolarHBondContact O-N 3.26Å; Q6-F9 PolarHBondContact O-N 3.39Å; F9-L12 PolarHBondContact O-N 2.9Å; F9-L13 HydrophobicContact CD1-CD1 4.33Å; F9-L13 WeakPolarHBondContact O-CG 3.39Å; F9-L13 PolarHBondContact O-N 3.29Å
10L65.3Low62.8Low95 Ų95130.3 Ų130.350%0.49768%0.679SS.*Hα-helixtrans-62.5-45.7173.2-73.1164000110.5Q6 L12 L13 W14Q6-L10 WeakPolarHBondContact O-CB 3.41Å; Q6-L10 VanDerWaalsContact O-CG 3.27Å; Q6-L10 WeakPolarHBondContact O-CG 3.42Å; Q6-L10 PolarHBondContact O-N 2.84Å; L10-L12 VanDerWaalsContact C-N 3.32Å; L10-L12 PolarHBondContact O-N 3.31Å; L10-L13 PolarHBondContact O-N 3.26Å; L10-L13 VanDerWaalsContact O-N 3.14Å; L10-W14 PolarHBondContact O-N 2.95Å
11L66.9Low63.8Low116 Ų116130.5 Ų130.561%0.60768%0.677SS**Hα-helixtrans-59.3-38.9176.8-119.5105.8000113L7 L8 L13 W14L7-L11 HydrophobicContact CG-CD1 4.43Å; L7-L11 WeakPolarHBondContact O-CB 3.37Å; L7-L11 PolarHBondContact O-N 3.14Å; L8-L11 PolarHBondContact O-N 3.37Å; L11-L13 VanDerWaalsContact C-N 3.32Å; L11-W14 PolarHBondContact O-N 3.18Å
12L65.8Low65.9Low110 Ų110119.7 Ų119.758%0.57662%0.624SS**Hα-helixtrans-67.5-31.1177.3-73.8164.2000112.5L8 F9 L10 W14 L15L8-L12 WeakPolarHBondContact O-CG 3.42Å; L8-L12 PolarHBondContact O-N 2.92Å; F9-L12 PolarHBondContact O-N 2.9Å; L10-L12 VanDerWaalsContact C-N 3.32Å; L10-L12 PolarHBondContact O-N 3.31Å; L12-W14 VanDerWaalsContact C-N 3.29Å; L12-L15 HydrophobicContact CD2-CD1 4.31Å; L12-L15 WeakPolarHBondContact O-CG 3.33Å; L12-L15 PolarHBondContact O-N 2.87Å
13L67.7Low67.8Low129 Ų129114.4 Ų114.468%0.67560%0.604SS**Hα-helixtrans-76.1-15.2175.4-69.2167.7000113.3F9 L10 L11F9-L13 HydrophobicContact CD1-CD1 4.33Å; F9-L13 WeakPolarHBondContact O-CG 3.39Å; F9-L13 PolarHBondContact O-N 3.29Å; L10-L13 PolarHBondContact O-N 3.26Å; L10-L13 VanDerWaalsContact O-N 3.14Å; L11-L13 VanDerWaalsContact C-N 3.32Å
14W63.7Low69.5Low205 Ų205112.7 Ų112.778%0.77758%0.583SS**THydrogen-bonded Turntrans-9310.9172.8-65.7105.9000113.4L10 L11 L12 P16L10-W14 PolarHBondContact O-N 2.95Å; L11-W14 PolarHBondContact O-N 3.18Å; L12-W14 VanDerWaalsContact C-N 3.29Å; W14-P16 WeakPolarHBondContact O-CD 3.42Å; W14-P16 VanDerWaalsContact O-N 3.09Å
15L62Low71.6Confident122 Ų122113.5 Ų113.564%0.63959%0.587SS**SBendtrans-65.8110.5165.1-65175.1000106.1L12 D17L12-L15 HydrophobicContact CD2-CD1 4.31Å; L12-L15 WeakPolarHBondContact O-CG 3.33Å; L12-L15 PolarHBondContact O-N 2.87Å; L15-D17 PolarHBondContact O-N 3.4Å
16P61.5Low72.9Confident107 Ų107113.5 Ų113.570%0.69558%0.575SS**  trans-57.3122.9168.2-11.828.1000104.3W14 T18W14-P16 WeakPolarHBondContact O-CD 3.42Å; W14-P16 VanDerWaalsContact O-N 3.09Å; P16-T18 VanDerWaalsContact C-N 3.29Å; P16-T18 PolarHBondContact O-N 3.19Å
17D57.9Low74.4Confident147 Ų147109.6 Ų109.679%0.78656%0.563SS**  trans-56.6105.3171.2-135.9-11.9000104.7L15 T19L15-D17 PolarHBondContact O-N 3.4Å; D17-T19 HydrophobicContact CB-CG2 4.35Å; D17-T19 PolarHBondContact O-N 2.9Å
18T60Low75.9Confident127 Ų127107 Ų10778%0.77955%0.553SS**  trans-76.469.4178.955.10000105.6P16 R20P16-T18 VanDerWaalsContact C-N 3.29Å; P16-T18 PolarHBondContact O-N 3.19Å; T18-R20 PolarHBondContact O-N 2.96Å
19T64.1Low77.5Confident100 Ų100107.7 Ų107.761%0.61356%0.564SS**  trans-58.3114.9171.5540000105.1D17 E21D17-T19 HydrophobicContact CB-CG2 4.35Å; D17-T19 PolarHBondContact O-N 2.9Å; T19-E21 PolarHBondContact O-N 2.87Å
20R72Confident79Confident200 Ų200106.9 Ų106.976%0.75557%0.57SS**  trans-78.540.7-174.6-140.1-179.8-158.4-167.85.8109.6T18 I22 N114T18-R20 PolarHBondContact O-N 2.96Å; R20-I22 PolarHBondContact O-N 3.44Å; R20-N114 PolarHBondContact O-ND2 2.79Å
21E84.5Confident80.5Confident134 Ų134106.1 Ų106.163%0.62657%0.566SS**  trans-74.1127.7-169.6-170.7176.9-17500110.5T19T19-E21 PolarHBondContact O-N 2.87Å
22I91.6Very high81.9Confident10 Ų10106.3 Ų106.35%0.05158%0.577CS.*  trans-89.5112.4175.4-50-170.8000108.1R20 M24 A45 Q47 V49 Q111 Y113 N114R20-I22 PolarHBondContact O-N 3.44Å; I22-M24 HydrophobicContact CG2-SD 3.88Å; I22-A45 HydrophobicContact CG2-CB 4.03Å; I22-Q47 HydrophobicContact CB-CG 4.18Å; I22-Q47 HydrophobicContact CD1-CG 3.67Å; I22-Q47 VanDerWaalsContact CG1-CD 3.41Å; I22-Q47 HydrophobicContact CG1-CG 3.59Å; I22-Q47 HydrophobicContact CG2-CG 3.84Å; I22-V49 HydrophobicContact CD1-CG2 3.97Å; I22-V49 HydrophobicContact CG2-CG2 3.94Å; I22-Q111 HydrophobicContact CB-CG 3.86Å; I22-Q111 HydrophobicContact CD1-CG 4.38Å; I22-Q111 HydrophobicContact CG2-CG 3.88Å; I22-Y113 HydrophobicContact CD1-CD1 3.75Å; I22-N114 HydrophobicContact CD1-CB 3.95Å; I22-N114 HydrophobicContact CG1-CB 4.13Å
23V94.4Very high83.3Confident77 Ų77104 Ų10447%0.46757%0.565SS.*  trans-89.1129.2178.9-178.10000109.1A45 S46V23-A45 CarbonylContact O-C 3.47Å; V23-A45 WeakPolarHBondContact O-CA 3.25Å; V23-S46 PolarHBondContact N-OG 2.93Å; V23-S46 PolarHBondContact O-N 3.32Å
24M96.5Very high84.8Confident43 Ų43101.2 Ų101.221%0.21256%0.556CS.*EExtended strand (participates in β ladder)trans-103.2121.6177-50.8-56.2-65.300109.9I22 C43 A45 L54 Q111I22-M24 HydrophobicContact CG2-SD 3.88Å; M24-C43 WeakPolarHBondContact CE-SG 3.35Å; M24-A45 HydrophobicContact CE-CB 3.79Å; M24-A45 HydrophobicContact SD-CB 3.72Å; M24-L54 HydrophobicContact CE-CD2 3.94Å; M24-Q111 HydrophobicContact CE-CB 4.42Å; M24-Q111 HydrophobicContact CG-CG 4.29Å; M24-Q111 HydrophobicContact SD-CB 3.92Å; M24-Q111 HydrophobicContact SD-CG 3.68Å
25T98.2Very high86.4Confident91 Ų9195.9 Ų95.956%0.55855%0.548SS*.EExtended strand (participates in β ladder)trans-110126.8179.2-55.70000110.3C43 R44T25-C43 CarbonylContact O-C 3.48Å; T25-C43 WeakPolarHBondContact O-CA 3.28Å; T25-R44 PolarHBondContact N-O 3.5Å; T25-R44 PolarHBondContact O-N 2.83Å
26Q98.6Very high88.1Confident73 Ų7392.1 Ų92.134%0.34154%0.539SS..EExtended strand (participates in β ladder)trans-108.9146.4-178.4-56.1-167.3129.800112.7S42 Y107 Y108 C109Q26-S42 CarbonylContact C-O 3.6Å; Q26-S42 VanDerWaalsContact CA-O 3.26Å; Q26-S42 WeakPolarHBondContact CA-O 3.36Å; Q26-Y107 PolarHBondContact NE2-O 2.81Å; Q26-Y107 PolarHBondContact OE1-O 2.84Å; Q26-Y108 VanDerWaalsContact OE1-CA 3.29Å; Q26-C109 PolarHBondContact OE1-SG 3.15Å
27S98.5Very high89.9Confident60 Ų6091 Ų9142%0.4252%0.524SS..EExtended strand (participates in β ladder)trans-148.6148.1174.6670000112.7S42S27-S42 PolarHBondContact N-O 3.25Å; S27-S42 PolarHBondContact O-N 3.46Å
28P98Very high91.8Very high52 Ų5291.8 Ų91.834%0.33852%0.516SS..  cis-71.8160.3-13.131.5-36000111.6T30 L31P28-T30 VanDerWaalsContact C-N 3.3Å; P28-T30 PolarHBondContact O-N 2.84Å; P28-L31 HydrophobicContact CG-CD1 3.8Å; P28-L31 HydrophobicContact CG-CD2 3.51Å; P28-L31 HydrophobicContact CG-CG 3.53Å
29P96.1Very high93.6Very high127 Ų12786.2 Ų86.283%0.82548%0.482SS*.SBendtrans-70-25.6-17827.5-35.4000113.5
30T96.7Very high95.2Very high119 Ų11984.4 Ų84.473%0.7347%0.471SS*.  trans-150.4145.4178.7-560000109.2P28P28-T30 VanDerWaalsContact C-N 3.3Å; P28-T30 PolarHBondContact O-N 2.84Å
31L95.8Very high96.5Very high80 Ų8076 Ų7642%0.41944%0.441SS..  trans-133.3142.3175.4-75.6170.6000109.6P28 L33 V39 L41P28-L31 HydrophobicContact CG-CD1 3.8Å; P28-L31 HydrophobicContact CG-CD2 3.51Å; P28-L31 HydrophobicContact CG-CG 3.53Å; L31-L33 HydrophobicContact CB-CD1 4.35Å; L31-L33 HydrophobicContact CB-CG 4.41Å; L31-L33 HydrophobicContact CD1-CD1 4.28Å; L31-L33 HydrophobicContact CD2-CD1 4.49Å; L31-V39 HydrophobicContact CD1-CG1 3.7Å; L31-L41 HydrophobicContact CD1-CD2 3.71Å
32S96.4Very high97.2Very high120 Ų12072 Ų7284%0.83943%0.427SS*.  trans-126.9109.4167.8-177.70000107
33L95.9Very high97.5Very high61 Ų6171.5 Ų71.532%0.31943%0.425SS..  trans-135.2156.8-174.1-62.6172000109.2L31 E37 V39 L99L31-L33 HydrophobicContact CB-CD1 4.35Å; L31-L33 HydrophobicContact CB-CG 4.41Å; L31-L33 HydrophobicContact CD1-CD1 4.28Å; L31-L33 HydrophobicContact CD2-CD1 4.49Å; L33-E37 HydrophobicContact CB-CB 4.4Å; L33-V39 HydrophobicContact CD1-CB 4.5Å; L33-V39 HydrophobicContact CD1-CG2 3.72Å; L33-L99 HydrophobicContact CB-CD2 3.81Å
34S97.7Very high97.7Very high70 Ų7074.6 Ų74.649%0.4943%0.428SS..  trans-84.4152.6178.4-43.80000110.9G36 E37S34-G36 PolarHBondContact O-N 2.69Å; S34-E37 WeakPolarHBondContact CA-OE2 3.41Å; S34-E37 WeakPolarHBondContact CB-OE2 3.1Å; S34-E37 PolarHBondContact N-OE2 3.42Å; S34-E37 WeakPolarHBondContact O-CB 3.38Å; S34-E37 WeakPolarHBondContact O-CG 3.12Å; S34-E37 PolarHBondContact O-N 3.01Å; S34-E37 PolarHBondContact OG-OE2 3.16Å
35P97.9Very high97.7Very high94 Ų9472.7 Ų72.761%0.6142%0.419SS*.THydrogen-bonded Turntrans-53140.8171.2-26.135.2000112.1E37 L99 P101P35-E37 VanDerWaalsContact C-N 3.3Å; P35-E37 PolarHBondContact O-N 3.43Å; P35-L99 CarbonylContact C-O 3.55Å; P35-L99 WeakPolarHBondContact CA-O 3.44Å; P35-P101 HydrophobicContact CG-CG 4.43Å
36G98.3Very high97.6Very high43 Ų4371.9 Ų71.944%0.44342%0.418SS..THydrogen-bonded Turntrans89.7-19.9-177.200000114.6S34 L99S34-G36 PolarHBondContact O-N 2.69Å; G36-L99 PolarHBondContact N-O 2.98Å
37E98.5Very high97.4Very high84 Ų8471.5 Ų71.539%0.39342%0.416SS..PPolyproline II helixtrans-68.6154.8177.2-65-169.374.700112.1L33 S34 P35 L99L33-E37 HydrophobicContact CB-CB 4.4Å; S34-E37 WeakPolarHBondContact CA-OE2 3.41Å; S34-E37 WeakPolarHBondContact CB-OE2 3.1Å; S34-E37 PolarHBondContact N-OE2 3.42Å; S34-E37 WeakPolarHBondContact O-CB 3.38Å; S34-E37 WeakPolarHBondContact O-CG 3.12Å; S34-E37 PolarHBondContact O-N 3.01Å; S34-E37 PolarHBondContact OG-OE2 3.16Å; P35-E37 VanDerWaalsContact C-N 3.3Å; P35-E37 PolarHBondContact O-N 3.43Å; E37-L99 VanDerWaalsContact O-CB 3.28Å; E37-L99 WeakPolarHBondContact O-CB 3.36Å; E37-L99 PolarHBondContact O-N 3.07Å
38R98.4Very high97.2Very high162 Ų16272.6 Ų72.661%0.61142%0.424SS*.PPolyproline II helixtrans-86.7130.2175.8178.5-176.8174.2119.90.3110T95 I96R38-T95 HydrophobicContact CG-CG2 4.36Å; R38-T95 VanDerWaalsContact CZ-CG2 3.49Å; R38-T95 PolarHBondContact NH2-OG1 2.94Å; R38-I96 CarbonylContact C-O 3.46Å; R38-I96 WeakPolarHBondContact CA-O 3.36Å
39V98.1Very high97.1Very high10 Ų1070.1 Ų70.16%0.06141%0.407CS..EExtended strand (participates in β ladder)trans-102.8138.7172.1-172.70000109.8L31 L33 L41 T95 I96 L99L31-V39 HydrophobicContact CD1-CG1 3.7Å; L33-V39 HydrophobicContact CD1-CB 4.5Å; L33-V39 HydrophobicContact CD1-CG2 3.72Å; V39-L41 HydrophobicContact CG1-CD2 4.22Å; V39-L41 HydrophobicContact CG1-CG 4.17Å; V39-T95 VanDerWaalsContact O-CA 3.3Å; V39-T95 WeakPolarHBondContact O-CA 3.07Å; V39-I96 HydrophobicContact CB-CB 3.97Å; V39-I96 HydrophobicContact CB-CD1 4.21Å; V39-I96 HydrophobicContact CB-CG1 4.11Å; V39-I96 HydrophobicContact CG2-CB 4.26Å; V39-I96 HydrophobicContact CG2-CD1 4.34Å; V39-I96 PolarHBondContact N-O 3Å; V39-I96 PolarHBondContact O-N 2.78Å; V39-L99 HydrophobicContact CG2-CB 4.15Å; V39-L99 HydrophobicContact CG2-CD1 3.84Å; V39-L99 HydrophobicContact CG2-CD2 4.09Å; V39-L99 HydrophobicContact CG2-CG 4.26Å
40T98.3Very high97.1Very high62 Ų6266.8 Ų66.838%0.3839%0.387SS..EExtended strand (participates in β ladder)trans-132.7119.4166.7-56.10000108.6L94T40-L94 WeakPolarHBondContact CA-O 3.26Å
41L98.7Very high97.1Very high24 Ų2463.4 Ų63.413%0.12637%0.369CS..EExtended strand (participates in β ladder)trans-106.3136.2172.1-58.6179000108.2L31 V39 W56 T93 L94 Y107L31-L41 HydrophobicContact CD1-CD2 3.71Å; V39-L41 HydrophobicContact CG1-CD2 4.22Å; V39-L41 HydrophobicContact CG1-CG 4.17Å; L41-W56 HydrophobicContact CB-CH2 4.2Å; L41-W56 HydrophobicContact CB-CZ3 4.47Å; L41-T93 CarbonylContact O-C 3.56Å; L41-T93 WeakPolarHBondContact O-CA 3.41Å; L41-L94 HydrophobicContact CB-CB 4.37Å; L41-L94 HydrophobicContact CD1-CD2 4.29Å; L41-L94 PolarHBondContact N-O 3.12Å; L41-L94 PolarHBondContact O-N 3.05Å; L41-Y107 HydrophobicContact CD1-CD2 4.03Å; L41-Y107 HydrophobicContact CD1-CG 3.9Å
42S98.7Very high97.1Very high49 Ų4963 Ų6334%0.34337%0.372SS..EExtended strand (participates in β ladder)trans-104.4144.8174.6-59.30000110.2Q26 S27 F92Q26-S42 CarbonylContact C-O 3.6Å; Q26-S42 VanDerWaalsContact CA-O 3.26Å; Q26-S42 WeakPolarHBondContact CA-O 3.36Å; S27-S42 PolarHBondContact N-O 3.25Å; S27-S42 PolarHBondContact O-N 3.46Å; S42-F92 WeakPolarHBondContact CA-O 3.36Å
43C98.6Very high97.1Very high1 Ų161.9 Ų61.91%0.00735%0.35CS..EExtended strand (participates in β ladder)trans-132.2122172.3173.30000109.1M24 T25 W56 F92 C109M24-C43 WeakPolarHBondContact CE-SG 3.35Å; T25-C43 CarbonylContact O-C 3.48Å; T25-C43 WeakPolarHBondContact O-CA 3.28Å; C43-W56 HydrophobicContact CB-CH2 3.55Å; C43-W56 HydrophobicContact CB-CZ2 3.54Å; C43-F92 HydrophobicContact CB-CB 4.27Å; C43-F92 PolarHBondContact N-O 2.75Å; C43-F92 PolarHBondContact O-N 2.98Å; C43-C109 HydrophobicContact CB-CB 3.51Å; C43-C109 WeakPolarHBondContact CB-SG 3.1Å; C43-C109 WeakPolarHBondContact SG-CB 3.12Å; C43-C109 CovalentContact SG-SG 2Å; C43-C109 PolarHBondContact SG-SG 3.26Å
44R98.4Very high97.2Very high141 Ų14159 Ų5953%0.53234%0.335SS..EExtended strand (participates in β ladder)trans-114.9123.6-178.9-170.3177.7-178.4101.1-5.4110.8T25 T90 D91T25-R44 PolarHBondContact N-O 3.5Å; T25-R44 PolarHBondContact O-N 2.83Å; R44-T90 CarbonylContact C-O 3.54Å; R44-T90 WeakPolarHBondContact CA-O 3.3Å; R44-T90 WeakPolarHBondContact CG-O 3.42Å; R44-D91 IonicContact CZ-OD1 3.58Å; R44-D91 IonicContact NH1-OD1 2.94Å; R44-D91 PolarHBondContact NH1-OD1 2.83Å; R44-D91 IonicContact NH1-OD2 3.43Å; R44-D91 PolarHBondContact NH1-OD2 2.78Å
45A96.8Very high97.2Very high3 Ų356 Ų563%0.02531%0.314CS..EExtended strand (participates in β ladder)trans-85.3145.1173.200000110.9I22 V23 M24 Q47 V49 T90I22-A45 HydrophobicContact CG2-CB 4.03Å; V23-A45 CarbonylContact O-C 3.47Å; V23-A45 WeakPolarHBondContact O-CA 3.25Å; M24-A45 HydrophobicContact CE-CB 3.79Å; M24-A45 HydrophobicContact SD-CB 3.72Å; A45-Q47 WeakPolarHBondContact CB-O 3.26Å; A45-Q47 PolarHBondContact O-N 3.46Å; A45-V49 HydrophobicContact CB-CG2 3.89Å; A45-T90 PolarHBondContact N-O 3Å
46S95.6Very high97.2Very high75 Ų7551.6 Ų51.652%0.52429%0.285SS..EExtended strand (participates in β ladder)trans-65.8-19.817560.40000113.6V23V23-S46 PolarHBondContact N-OG 2.93Å; V23-S46 PolarHBondContact O-N 3.32Å
47Q93.9Very high97.2Very high64 Ų6452.2 Ų52.230%0.29927%0.274SS..EExtended strand (participates in β ladder)trans-144.3167.9176.756.5176.973.100110.2I22 A45 V49I22-Q47 HydrophobicContact CB-CG 4.18Å; I22-Q47 HydrophobicContact CD1-CG 3.67Å; I22-Q47 VanDerWaalsContact CG1-CD 3.41Å; I22-Q47 HydrophobicContact CG1-CG 3.59Å; I22-Q47 HydrophobicContact CG2-CG 3.84Å; A45-Q47 WeakPolarHBondContact CB-O 3.26Å; A45-Q47 PolarHBondContact O-N 3.46Å; Q47-V49 PolarHBondContact O-N 2.94Å
48S95.1Very high97.2Very high83 Ų8348.2 Ų48.258%0.5826%0.256SS*.EExtended strand (participates in β ladder)trans-61.8127179.5-171.20000111.7G89S48-G89 WeakPolarHBondContact OG-CA 3.42Å
49V94.9Very high97.2Very high0 Ų043.1 Ų43.10%024%0.239CC..EExtended strand (participates in β ladder)trans-118131174174.50000108.1I22 A45 Q47 G89 F92 Q111I22-V49 HydrophobicContact CD1-CG2 3.97Å; I22-V49 HydrophobicContact CG2-CG2 3.94Å; A45-V49 HydrophobicContact CB-CG2 3.89Å; Q47-V49 PolarHBondContact O-N 2.94Å; V49-G89 PolarHBondContact N-O 2.85Å; V49-G89 PolarHBondContact O-N 2.95Å; V49-G89 VanDerWaalsContact O-N 3.14Å; V49-F92 HydrophobicContact CB-CE2 4.17Å; V49-F92 HydrophobicContact CB-CZ 4.07Å; V49-F92 HydrophobicContact CG1-CZ 4.28Å; V49-Q111 HydrophobicContact CG1-CB 3.93Å; V49-Q111 HydrophobicContact CG2-CB 4.01Å; V49-Q111 HydrophobicContact CG2-CG 4.4Å
50S95.7Very high97.2Very high58 Ų5845.1 Ų45.141%0.40625%0.247SC..  trans-65.7138.8171164.70000109.4S52 Y53S50-S52 PolarHBondContact O-N 2.95Å; S50-S52 PolarHBondContact OG-N 2.94Å; S50-S52 PolarHBondContact OG-OG 2.77Å; S50-Y53 PolarHBondContact O-N 3.43Å
51S96.9Very high97.1Very high48 Ų4846.7 Ų46.734%0.33626%0.258SS..G310 helixtrans-54.4-30.3-179.753.10000112.8Y53 L54 G71 A72S51-Y53 PolarHBondContact O-N 2.77Å; S51-Y53 VanDerWaalsContact O-N 3.13Å; S51-L54 PolarHBondContact O-N 2.78Å; S51-G71 CarbonylContact O-C 3.6Å; S51-G71 WeakPolarHBondContact O-CA 3.28Å; S51-A72 PolarHBondContact O-N 2.95Å; S51-A72 VanDerWaalsContact O-N 3.08Å
52S96.5Very high97.1Very high70 Ų7050 Ų5049%0.4930%0.298SS..G310 helixtrans-56.4-25.4174.858.50000114.3S50S50-S52 PolarHBondContact O-N 2.95Å; S50-S52 PolarHBondContact OG-N 2.94Å; S50-S52 PolarHBondContact OG-OG 2.77Å
53Y95.8Very high97Very high98 Ų9852.9 Ų52.938%0.38431%0.306SS..G310 helixtrans-104.94.8-177.1-61.8-74.1000113.5S50 S51 Q111 D112 Y113S50-Y53 PolarHBondContact O-N 3.43Å; S51-Y53 PolarHBondContact O-N 2.77Å; S51-Y53 VanDerWaalsContact O-N 3.13Å; Y53-Q111 CarbonylContact O-C 3.55Å; Y53-Q111 VanDerWaalsContact O-CA 3.26Å; Y53-Q111 WeakPolarHBondContact O-CA 3.23Å; Y53-D112 HydrophobicContact CD1-CB 4.02Å; Y53-D112 PolarHBondContact O-N 3.27Å; Y53-Y113 AromaticContact CD2-CD2 3.61Å; Y53-Y113 HydrophobicContact CD2-CD2 3.61Å; Y53-Y113 HydrophobicContact CD2-CG 4.19Å; Y53-Y113 AromaticContact CE2-CD2 3.56Å; Y53-Y113 HydrophobicContact CE2-CD2 3.56Å; Y53-Y113 HydrophobicContact CE2-CE2 4.28Å; Y53-Y113 HydrophobicContact CG-CD2 4.28Å
54L97.7Very high97Very high0 Ų056.6 Ų56.60%034%0.337CS..EExtended strand (participates in β ladder)trans-96.2124.8177.4-168.5-82.6000110.3M24 S51 W56 G71 A72 F92 C109 Q110M24-L54 HydrophobicContact CE-CD2 3.94Å; S51-L54 PolarHBondContact O-N 2.78Å; L54-W56 HydrophobicContact CD1-CG 4.47Å; L54-G71 PolarHBondContact O-N 2.66Å; L54-G71 VanDerWaalsContact O-N 3.12Å; L54-A72 HydrophobicContact CB-CB 4.2Å; L54-A72 HydrophobicContact CD1-CB 4.41Å; L54-A72 PolarHBondContact O-N 3.22Å; L54-F92 HydrophobicContact CB-CD1 3.96Å; L54-F92 HydrophobicContact CB-CE1 3.72Å; L54-F92 HydrophobicContact CB-CG 4.46Å; L54-F92 HydrophobicContact CB-CZ 4.05Å; L54-F92 HydrophobicContact CD1-CB 4.13Å; L54-F92 HydrophobicContact CD1-CD1 3.99Å; L54-F92 HydrophobicContact CD1-CG 4.07Å; L54-F92 HydrophobicContact CD2-CD2 4.34Å; L54-F92 HydrophobicContact CD2-CG 4.4Å; L54-F92 HydrophobicContact CG-CB 4.2Å; L54-F92 HydrophobicContact CG-CD1 3.58Å; L54-F92 HydrophobicContact CG-CD2 3.97Å; L54-F92 HydrophobicContact CG-CE1 3.83Å; L54-F92 HydrophobicContact CG-CE2 4.21Å; L54-F92 HydrophobicContact CG-CG 3.64Å; L54-F92 HydrophobicContact CG-CZ 4.14Å; L54-C109 HydrophobicContact CD2-CB 4.16Å; L54-Q110 VanDerWaalsContact CD2-O 3.27Å; L54-Q110 WeakPolarHBondContact CD2-O 3.2Å
55T98.2Very high97Very high8 Ų853.2 Ų53.25%0.04933%0.333CS..EExtended strand (participates in β ladder)trans-126.5134.5-178.5-57.60000110.4Y57 L67 I69 C109 Q110 D112T55-Y57 HydrophobicContact CG2-CD2 4.12Å; T55-Y57 HydrophobicContact CG2-CE1 4.2Å; T55-Y57 HydrophobicContact CG2-CE2 3.42Å; T55-Y57 VanDerWaalsContact CG2-CE2 3.42Å; T55-Y57 VanDerWaalsContact CG2-CZ 3.46Å; T55-L67 HydrophobicContact CG2-CD1 3.18Å; T55-I69 CarbonylContact C-O 3.58Å; T55-I69 WeakPolarHBondContact CA-O 3.26Å; T55-I69 WeakPolarHBondContact CG2-O 3.26Å; T55-C109 CarbonylContact O-C 3.56Å; T55-C109 WeakPolarHBondContact O-CA 3.35Å; T55-Q110 PolarHBondContact N-O 3.39Å; T55-Q110 PolarHBondContact O-N 2.79Å; T55-D112 PolarHBondContact OG1-OD2 2.81Å
56W98.7Very high97Very high0 Ų058.1 Ų58.10%035%0.351CS..EExtended strand (participates in β ladder)trans-104.3138.6170.2-71.593.5000110.7L41 C43 L54 L68 I69 L94 Y108 C109L41-W56 HydrophobicContact CB-CH2 4.2Å; L41-W56 HydrophobicContact CB-CZ3 4.47Å; C43-W56 HydrophobicContact CB-CH2 3.55Å; C43-W56 HydrophobicContact CB-CZ2 3.54Å; L54-W56 HydrophobicContact CD1-CG 4.47Å; W56-L68 HydrophobicContact CB-CB 4.42Å; W56-L68 WeakPolarHBondContact O-CA 3.32Å; W56-L68 WeakPolarHBondContact O-CB 3.48Å; W56-L68 PolarHBondContact O-N 2.87Å; W56-I69 HydrophobicContact CB-CB 4.08Å; W56-I69 HydrophobicContact CB-CG1 4.47Å; W56-I69 HydrophobicContact CG-CB 4.49Å; W56-I69 PolarHBondContact N-O 2.91Å; W56-I69 PolarHBondContact O-N 3.43Å; W56-L94 HydrophobicContact CD2-CB 3.74Å; W56-L94 HydrophobicContact CD2-CD2 4.05Å; W56-L94 HydrophobicContact CD2-CG 4.38Å; W56-L94 HydrophobicContact CE3-CB 3.99Å; W56-L94 HydrophobicContact CE3-CD2 3.81Å; W56-L94 HydrophobicContact CG-CB 4.32Å; W56-L94 HydrophobicContact CG-CD1 4.47Å; W56-L94 HydrophobicContact CG-CD2 4.41Å; W56-L94 HydrophobicContact CH2-CB 3.96Å; W56-L94 HydrophobicContact CZ2-CB 3.72Å; W56-L94 HydrophobicContact CZ3-CB 4.09Å; W56-L94 HydrophobicContact CZ3-CD2 4.29Å; W56-Y108 CarbonylContact C-O 3.55Å; W56-Y108 VanDerWaalsContact CA-O 3.28Å; W56-Y108 WeakPolarHBondContact CA-O 3.31Å; W56-C109 HydrophobicContact CD2-CB 3.93Å; W56-C109 HydrophobicContact CE3-CB 3.82Å; W56-C109 HydrophobicContact CH2-CB 3.87Å; W56-C109 HydrophobicContact CZ2-CB 3.95Å; W56-C109 HydrophobicContact CZ3-CB 3.79Å
57Y98.5Very high97.1Very high56 Ų5658 Ų5822%0.2234%0.344CS..EExtended strand (participates in β ladder)trans-120.6150175.5-62.3-90.3000110.7T55 R66 L67 Y107 Y108 Q110T55-Y57 HydrophobicContact CG2-CD2 4.12Å; T55-Y57 HydrophobicContact CG2-CE1 4.2Å; T55-Y57 HydrophobicContact CG2-CE2 3.42Å; T55-Y57 VanDerWaalsContact CG2-CE2 3.42Å; T55-Y57 VanDerWaalsContact CG2-CZ 3.46Å; Y57-R66 CarbonylContact C-O 3.5Å; Y57-R66 VanDerWaalsContact CA-O 3.26Å; Y57-R66 WeakPolarHBondContact CA-O 3.48Å; Y57-L67 HydrophobicContact CE1-CD1 4.08Å; Y57-Y107 WeakPolarHBondContact O-CA 3.25Å; Y57-Y108 PolarHBondContact N-O 3.13Å; Y57-Y108 PolarHBondContact O-N 3.05Å; Y57-Q110 HydrophobicContact CD2-CB 4.42Å; Y57-Q110 HydrophobicContact CE2-CB 4.02Å
58Q98.5Very high97.4Very high1 Ų155 Ų551%0.00533%0.33CS..EExtended strand (participates in β ladder)trans-117135.1170.2-175.1-173.93900109R66 L68 A105 V106 Y107Q58-R66 HydrophobicContact CB-CG 4.25Å; Q58-R66 PolarHBondContact N-O 3.21Å; Q58-R66 WeakPolarHBondContact O-CG 3.19Å; Q58-R66 PolarHBondContact O-N 2.86Å; Q58-L68 HydrophobicContact CB-CD1 4.47Å; Q58-L68 HydrophobicContact CB-CD2 4.46Å; Q58-A105 HydrophobicContact CG-CB 3.42Å; Q58-A105 VanDerWaalsContact CG-CB 3.42Å; Q58-V106 CarbonylContact C-O 3.6Å; Q58-Y107 HydrophobicContact CB-CD1 4.15Å; Q58-Y107 HydrophobicContact CB-CE1 3.98Å; Q58-Y107 HydrophobicContact CG-CD1 4.17Å; Q58-Y107 HydrophobicContact CG-CE1 3.69Å; Q58-Y107 PolarHBondContact NE2-OH 3.1Å
59Q98.4Very high97.5Very high54 Ų5451 Ų5125%0.25230%0.302SS..EExtended strand (participates in β ladder)trans-128.1113.2175.8-171.4179.121.800110.4Q63 P65 A105 V106 Y108Q59-Q63 VanDerWaalsContact CG-O 3.25Å; Q59-Q63 WeakPolarHBondContact CG-O 3.36Å; Q59-Q63 PolarHBondContact NE2-O 2.94Å; Q59-P65 HydrophobicContact CB-CB 4.4Å; Q59-P65 HydrophobicContact CB-CG 4.31Å; Q59-P65 HydrophobicContact CG-CG 4.17Å; Q59-A105 WeakPolarHBondContact O-CA 3.44Å; Q59-A105 WeakPolarHBondContact O-CB 3.43Å; Q59-V106 PolarHBondContact N-O 2.97Å; Q59-V106 PolarHBondContact O-N 2.77Å; Q59-Y108 HydrophobicContact CB-CE2 3.76Å; Q59-Y108 VanDerWaalsContact OE1-CE2 3.26Å; Q59-Y108 PolarHBondContact OE1-OH 3.08Å
60K97.6Very high97.7Very high52 Ų5256.2 Ų56.223%0.22632%0.323CS..  trans-80.3153.5172.3-66.5-172.7174.6-163.20110.3G62 Q63 E102 A105K60-G62 PolarHBondContact O-N 3.49Å; K60-Q63 HydrophobicContact CB-CB 4.27Å; K60-Q63 HydrophobicContact CB-CG 4.19Å; K60-Q63 PolarHBondContact O-N 3.17Å; K60-E102 WeakPolarHBondContact CE-O 3.46Å; K60-E102 PolarHBondContact NZ-O 3.41Å; K60-A105 HydrophobicContact CG-CB 4.21Å
61P97.1Very high97.8Very high95 Ų9554.2 Ų54.262%0.61731%0.311SS*.THydrogen-bonded Turntrans-51129.4176.1-27.134.8000112.1Q63 F104P61-Q63 PolarHBondContact O-N 3.21Å; P61-F104 HydrophobicContact CG-CD1 4.24Å; P61-F104 HydrophobicContact CG-CE1 3.93Å
62G97.3Very high97.8Very high93 Ų9352 Ų5296%0.95930%0.296SS*.THydrogen-bonded Turntrans71.75.9-18000000115.6K60K60-G62 PolarHBondContact O-N 3.49Å
63Q97.8Very high97.9Very high111 Ų11152 Ų5252%0.51930%0.296SS..SBendtrans-112.1156.9178-59.5-174.815.100111.3Q59 K60 P61Q59-Q63 VanDerWaalsContact CG-O 3.25Å; Q59-Q63 WeakPolarHBondContact CG-O 3.36Å; Q59-Q63 PolarHBondContact NE2-O 2.94Å; K60-Q63 HydrophobicContact CB-CB 4.27Å; K60-Q63 HydrophobicContact CB-CG 4.19Å; K60-Q63 PolarHBondContact O-N 3.17Å; P61-Q63 PolarHBondContact O-N 3.21Å
64A97.6Very high98.1Very high79 Ų7950.2 Ų50.265%0.65330%0.295SS*.  trans-69151.9168.800000110.6R66A64-R66 PolarHBondContact O-N 2.96Å
65P97.8Very high98.1Very high70 Ų7055.5 Ų55.546%0.45532%0.315SS..  trans-57.3136.1170.6-22.533.5000111.4Q59Q59-P65 HydrophobicContact CB-CB 4.4Å; Q59-P65 HydrophobicContact CB-CG 4.31Å; Q59-P65 HydrophobicContact CG-CG 4.17Å
66R97.7Very high98.1Very high105 Ų10555.8 Ų55.840%0.39632%0.318SS..EExtended strand (participates in β ladder)trans-115.1147.6174.372.7-179.7-173.7162.86.2110.8Y57 Q58 A64 L68Y57-R66 CarbonylContact C-O 3.5Å; Y57-R66 VanDerWaalsContact CA-O 3.26Å; Y57-R66 WeakPolarHBondContact CA-O 3.48Å; Q58-R66 HydrophobicContact CB-CG 4.25Å; Q58-R66 PolarHBondContact N-O 3.21Å; Q58-R66 WeakPolarHBondContact O-CG 3.19Å; Q58-R66 PolarHBondContact O-N 2.86Å; A64-R66 PolarHBondContact O-N 2.96Å; R66-L68 PolarHBondContact O-N 3.48Å
67L98.4Very high98.1Very high73 Ų7362 Ų6238%0.38236%0.357SS..EExtended strand (participates in β ladder)trans-62.3129.9174.9-174.765.3000110.6T55 Y57 Y70 A76T55-L67 HydrophobicContact CG2-CD1 3.18Å; Y57-L67 HydrophobicContact CE1-CD1 4.08Å; L67-Y70 HydrophobicContact CD2-CD1 4.23Å; L67-A76 HydrophobicContact CB-CB 4.27Å; L67-A76 HydrophobicContact CD2-CB 3.89Å; L67-A76 HydrophobicContact CG-CB 3.83Å
68L98.6Very high98Very high0 Ų064.8 Ų64.80%038%0.384CS..EExtended strand (participates in β ladder)trans-112.6-60179.6-174.471000111.4W56 Q58 R66 A76 I79 F83 L94 Y107W56-L68 HydrophobicContact CB-CB 4.42Å; W56-L68 WeakPolarHBondContact O-CA 3.32Å; W56-L68 WeakPolarHBondContact O-CB 3.48Å; W56-L68 PolarHBondContact O-N 2.87Å; Q58-L68 HydrophobicContact CB-CD1 4.47Å; Q58-L68 HydrophobicContact CB-CD2 4.46Å; R66-L68 PolarHBondContact O-N 3.48Å; L68-A76 PolarHBondContact O-N 3.01Å; L68-I79 HydrophobicContact CD1-CD1 3.77Å; L68-I79 HydrophobicContact CD1-CG1 4.11Å; L68-I79 HydrophobicContact CD1-CG2 3.66Å; L68-I79 HydrophobicContact CG-CG2 4.44Å; L68-F83 HydrophobicContact CD1-CD1 3.93Å; L68-F83 HydrophobicContact CD1-CE1 4.13Å; L68-F83 HydrophobicContact CD1-CG 4.17Å; L68-F83 HydrophobicContact CD2-CD1 3.95Å; L68-F83 HydrophobicContact CD2-CE1 4.22Å; L68-F83 HydrophobicContact CG-CD1 4.31Å; L68-L94 HydrophobicContact CD2-CD1 3.84Å; L68-L94 HydrophobicContact CD2-CD2 3.59Å; L68-L94 HydrophobicContact CD2-CG 4.38Å; L68-Y107 HydrophobicContact CD2-CD1 3.8Å; L68-Y107 HydrophobicContact CD2-CE1 3.72Å
69I98.8Very high98Very high0 Ų065.6 Ų65.60%039%0.389CS..EExtended strand (participates in β ladder)trans-131.4135.2177.8-54.7-64000108.1T55 W56 T74 R75 F83 L94T55-I69 CarbonylContact C-O 3.58Å; T55-I69 WeakPolarHBondContact CA-O 3.26Å; T55-I69 WeakPolarHBondContact CG2-O 3.26Å; W56-I69 HydrophobicContact CB-CB 4.08Å; W56-I69 HydrophobicContact CB-CG1 4.47Å; W56-I69 HydrophobicContact CG-CB 4.49Å; W56-I69 PolarHBondContact N-O 2.91Å; W56-I69 PolarHBondContact O-N 3.43Å; I69-T74 CarbonylContact C-O 2.93Å; I69-T74 VanDerWaalsContact CA-O 3.26Å; I69-T74 WeakPolarHBondContact CA-O 3.38Å; I69-T74 WeakPolarHBondContact CG2-O 3.47Å; I69-R75 HydrophobicContact CD1-CB 4.19Å; I69-R75 HydrophobicContact CD1-CG 3.46Å; I69-R75 VanDerWaalsContact CD1-CG 3.46Å; I69-F83 HydrophobicContact CD1-CB 4.46Å; I69-L94 HydrophobicContact CG1-CD1 3.89Å
70Y98.1Very high98Very high110 Ų11065.1 Ų65.143%0.43139%0.39SS..EExtended strand (participates in β ladder)trans-121.5159.4170.766.5-85.6000110.6L67 A72 S73 T74L67-Y70 HydrophobicContact CD2-CD1 4.23Å; Y70-A72 PolarHBondContact O-N 2.79Å; Y70-S73 PolarHBondContact O-N 2.84Å; Y70-T74 HydrophobicContact CD1-CG2 4.38Å; Y70-T74 WeakPolarHBondContact CD1-O 3.38Å; Y70-T74 HydrophobicContact CE1-CG2 3.59Å; Y70-T74 HydrophobicContact CE2-CG2 3.81Å; Y70-T74 PolarHBondContact N-O 2.82Å; Y70-T74 WeakPolarHBondContact O-CA 3.2Å; Y70-T74 WeakPolarHBondContact O-CB 3.42Å; Y70-T74 PolarHBondContact O-N 2.8Å; Y70-T74 VanDerWaalsContact OH-CG2 3.23Å; Y70-T74 WeakPolarHBondContact OH-CG2 3.28Å
71G97.6Very high98Very high16 Ų1666.7 Ų66.717%0.16541%0.413CS..THydrogen-bonded Turntrans59.335.7-177.400000112.5S51 L54 S73S51-G71 CarbonylContact O-C 3.6Å; S51-G71 WeakPolarHBondContact O-CA 3.28Å; L54-G71 PolarHBondContact O-N 2.66Å; L54-G71 VanDerWaalsContact O-N 3.12Å; G71-S73 PolarHBondContact O-N 2.82Å; G71-S73 PolarHBondContact O-OG 2.87Å
72A98Very high98Very high2 Ų264.5 Ų64.52%0.01739%0.392CS..THydrogen-bonded Turntrans59-18.3-174.100000117.3S51 L54 Y70 G85 S86 F92S51-A72 PolarHBondContact O-N 2.95Å; S51-A72 VanDerWaalsContact O-N 3.08Å; L54-A72 HydrophobicContact CB-CB 4.2Å; L54-A72 HydrophobicContact CD1-CB 4.41Å; L54-A72 PolarHBondContact O-N 3.22Å; Y70-A72 PolarHBondContact O-N 2.79Å; A72-G85 CarbonylContact O-C 3.59Å; A72-G85 WeakPolarHBondContact O-CA 3.3Å; A72-S86 PolarHBondContact O-N 2.77Å; A72-S86 VanDerWaalsContact O-N 3.1Å; A72-F92 HydrophobicContact CB-CD1 4Å; A72-F92 HydrophobicContact CB-CE1 4.11Å
73S98.4Very high98.1Very high70 Ų7060 Ų6049%0.4935%0.346SS..THydrogen-bonded Turntrans-144.6-14.2-167.358.90000115.2Y70 G71Y70-S73 PolarHBondContact O-N 2.84Å; G71-S73 PolarHBondContact O-N 2.82Å; G71-S73 PolarHBondContact O-OG 2.87Å
74T98.6Very high98.2Very high60 Ų6057 Ų5737%0.36834%0.337SS..EExtended strand (participates in β ladder)trans-89.4120.5-177.9-49.50000110.9I69 Y70I69-T74 CarbonylContact C-O 2.93Å; I69-T74 VanDerWaalsContact CA-O 3.26Å; I69-T74 WeakPolarHBondContact CA-O 3.38Å; I69-T74 WeakPolarHBondContact CG2-O 3.47Å; Y70-T74 HydrophobicContact CD1-CG2 4.38Å; Y70-T74 WeakPolarHBondContact CD1-O 3.38Å; Y70-T74 HydrophobicContact CE1-CG2 3.59Å; Y70-T74 HydrophobicContact CE2-CG2 3.81Å; Y70-T74 PolarHBondContact N-O 2.82Å; Y70-T74 WeakPolarHBondContact O-CA 3.2Å; Y70-T74 WeakPolarHBondContact O-CB 3.42Å; Y70-T74 PolarHBondContact O-N 2.8Å; Y70-T74 VanDerWaalsContact OH-CG2 3.23Å; Y70-T74 WeakPolarHBondContact OH-CG2 3.28Å
75R98.5Very high98.2Very high110 Ų11053.7 Ų53.742%0.41531%0.311SS..EExtended strand (participates in β ladder)trans-68.1136.1174.7-76.3174.8-66-74.4-8.5111.1I69 I79 P80 F83I69-R75 HydrophobicContact CD1-CB 4.19Å; I69-R75 HydrophobicContact CD1-CG 3.46Å; I69-R75 VanDerWaalsContact CD1-CG 3.46Å; R75-I79 HydrophobicContact CB-CB 4.22Å; R75-I79 HydrophobicContact CB-CG2 4.35Å; R75-I79 HydrophobicContact CG-CB 4.46Å; R75-I79 HydrophobicContact CG-CG2 4.07Å; R75-P80 WeakPolarHBondContact CD-O 3.27Å; R75-F83 VanDerWaalsContact CD-O 3.31Å; R75-F83 WeakPolarHBondContact CD-O 3.16Å; R75-F83 PolarHBondContact NH1-O 2Å
76A98.5Very high98.2Very high14 Ų1453.2 Ų53.212%0.11631%0.309CS..PPolyproline II helixtrans-65.7164.6166.900000111.7L67 L68 S78 I79L67-A76 HydrophobicContact CB-CB 4.27Å; L67-A76 HydrophobicContact CD2-CB 3.89Å; L67-A76 HydrophobicContact CG-CB 3.83Å; L68-A76 PolarHBondContact O-N 3.01Å; A76-S78 PolarHBondContact O-N 2.83Å; A76-I79 HydrophobicContact CB-CG1 3.91Å; A76-I79 WeakPolarHBondContact O-CB 2.96Å; A76-I79 WeakPolarHBondContact O-CG1 2.96Å; A76-I79 PolarHBondContact O-N 2.87Å
77T97.8Very high98.2Very high132 Ų13249.6 Ų49.681%0.8131%0.305SS*.THydrogen-bonded Turntrans-55.8139.8177.3-52.40000111I79T77-I79 PolarHBondContact O-N 3.44Å; T77-I79 VanDerWaalsContact O-N 3.17Å
78S96.5Very high98.1Very high114 Ų11450.1 Ų50.180%0.79732%0.315SS*.THydrogen-bonded Turntrans64.89.9-179.9-510000115.6A76A76-S78 PolarHBondContact O-N 2.83Å
79I98.2Very high98Very high18 Ų1851.1 Ų51.19%0.09233%0.325CS..  trans-82.9124.1171.5-60.2-51.2000110L68 R75 A76 T77 F83L68-I79 HydrophobicContact CD1-CD1 3.77Å; L68-I79 HydrophobicContact CD1-CG1 4.11Å; L68-I79 HydrophobicContact CD1-CG2 3.66Å; L68-I79 HydrophobicContact CG-CG2 4.44Å; R75-I79 HydrophobicContact CB-CB 4.22Å; R75-I79 HydrophobicContact CB-CG2 4.35Å; R75-I79 HydrophobicContact CG-CB 4.46Å; R75-I79 HydrophobicContact CG-CG2 4.07Å; A76-I79 HydrophobicContact CB-CG1 3.91Å; A76-I79 WeakPolarHBondContact O-CB 2.96Å; A76-I79 WeakPolarHBondContact O-CG1 2.96Å; A76-I79 PolarHBondContact O-N 2.87Å; T77-I79 PolarHBondContact O-N 3.44Å; T77-I79 VanDerWaalsContact O-N 3.17Å; I79-F83 HydrophobicContact CG2-CB 3.79Å; I79-F83 HydrophobicContact CG2-CD2 3.9Å; I79-F83 HydrophobicContact CG2-CG 3.97Å
80P98.3Very high98Very high44 Ų4453.2 Ų53.229%0.28634%0.338SS..  trans-59.1150.2-178.4-28.236.9000114R75 R82 F83R75-P80 WeakPolarHBondContact CD-O 3.27Å; P80-R82 HydrophobicContact CB-CG 3.83Å; P80-R82 PolarHBondContact O-N 2.95Å; P80-F83 HydrophobicContact CB-CD2 4.17Å; P80-F83 HydrophobicContact CB-CE2 4.45Å; P80-F83 HydrophobicContact CG-CD2 4.38Å; P80-F83 HydrophobicContact CG-CE2 4.31Å; P80-F83 PolarHBondContact O-N 3.5Å
81A98.2Very high98Very high85 Ų8551.5 Ų51.570%0.70234%0.336SS*.THydrogen-bonded Turntrans-61.7-17.8178.900000114.3F83A81-F83 PolarHBondContact O-N 2.65Å
82R98.4Very high98.1Very high48 Ų4850.9 Ų50.918%0.18133%0.329CS..THydrogen-bonded Turntrans-63.6-19.3173.161.3166.4-175.9-84.44.7113.5P80 I96 S97 S98 E102 D103P80-R82 HydrophobicContact CB-CG 3.83Å; P80-R82 PolarHBondContact O-N 2.95Å; R82-I96 HydrophobicContact CG-CG2 4.4Å; R82-I96 CarbonylContact O-C 3.57Å; R82-I96 WeakPolarHBondContact O-CA 3.31Å; R82-S97 WeakPolarHBondContact CA-OG 3.34Å; R82-S97 WeakPolarHBondContact CB-OG 3.32Å; R82-S97 PolarHBondContact O-N 2.83Å; R82-S97 PolarHBondContact O-OG 2.89Å; R82-S98 WeakPolarHBondContact CD-O 3.47Å; R82-E102 IonicContact CZ-OE1 3.72Å; R82-E102 IonicContact NH1-OE1 2.77Å; R82-E102 IonicContact NH2-OE1 3.41Å; R82-E102 PolarHBondContact NH2-OE1 2.77Å; R82-D103 IonicContact CZ-OD1 3.54Å; R82-D103 IonicContact CZ-OD2 3.57Å; R82-D103 IonicContact NE-OD1 3.68Å; R82-D103 IonicContact NE-OD2 3.53Å; R82-D103 PolarHBondContact NE-OD2 2.83Å; R82-D103 IonicContact NH2-OD1 2.77Å; R82-D103 PolarHBondContact NH2-OD1 3.18Å; R82-D103 IonicContact NH2-OD2 2.77Å; R82-D103 PolarHBondContact NH2-OD2 3.14Å
83F98.8Very high98.1Very high0 Ų052.6 Ų52.60%034%0.339CS..EExtended strand (participates in β ladder)trans-89.2133.5174.1-67.8-90000111.1L68 I69 R75 I79 P80 A81 T95 I96 D103 Y107L68-F83 HydrophobicContact CD1-CD1 3.93Å; L68-F83 HydrophobicContact CD1-CE1 4.13Å; L68-F83 HydrophobicContact CD1-CG 4.17Å; L68-F83 HydrophobicContact CD2-CD1 3.95Å; L68-F83 HydrophobicContact CD2-CE1 4.22Å; L68-F83 HydrophobicContact CG-CD1 4.31Å; I69-F83 HydrophobicContact CD1-CB 4.46Å; R75-F83 VanDerWaalsContact CD-O 3.31Å; R75-F83 WeakPolarHBondContact CD-O 3.16Å; R75-F83 PolarHBondContact NH1-O 2Å; I79-F83 HydrophobicContact CG2-CB 3.79Å; I79-F83 HydrophobicContact CG2-CD2 3.9Å; I79-F83 HydrophobicContact CG2-CG 3.97Å; P80-F83 HydrophobicContact CB-CD2 4.17Å; P80-F83 HydrophobicContact CB-CE2 4.45Å; P80-F83 HydrophobicContact CG-CD2 4.38Å; P80-F83 HydrophobicContact CG-CE2 4.31Å; P80-F83 PolarHBondContact O-N 3.5Å; A81-F83 PolarHBondContact O-N 2.65Å; F83-T95 WeakPolarHBondContact CA-O 3.46Å; F83-I96 HydrophobicContact CD1-CD1 4.3Å; F83-I96 HydrophobicContact CD1-CG1 3.83Å; F83-I96 HydrophobicContact CE1-CD1 3.58Å; F83-I96 HydrophobicContact CE1-CG1 3.61Å; F83-I96 HydrophobicContact CE1-CG2 4.27Å; F83-I96 HydrophobicContact CZ-CD1 4.23Å; F83-I96 HydrophobicContact CZ-CG1 4.44Å; F83-I96 HydrophobicContact CZ-CG2 4.34Å; F83-D103 HydrophobicContact CZ-CB 4.48Å; F83-D103 VanDerWaalsContact CZ-OD1 3.3Å; F83-D103 WeakPolarHBondContact CZ-OD1 3.37Å; F83-Y107 HydrophobicContact CE1-CE1 4.04Å
84S98.8Very high98.1Very high47 Ų4749.3 Ų49.333%0.32932%0.316SS..EExtended strand (participates in β ladder)trans-144142.3170.356.40000110.6T95S84-T95 PolarHBondContact N-O 2.76Å; S84-T95 PolarHBondContact O-N 3.17Å
85G98.7Very high98.1Very high10 Ų1046.9 Ų46.910%0.10330%0.301CS..EExtended strand (participates in β ladder)trans-109.3157168.300000110.8A72 T93A72-G85 CarbonylContact O-C 3.59Å; A72-G85 WeakPolarHBondContact O-CA 3.3Å; G85-T93 CarbonylContact C-O 3.53Å; G85-T93 VanDerWaalsContact CA-O 3.25Å; G85-T93 WeakPolarHBondContact CA-O 3.47Å
86S98.4Very high98.1Very high59 Ų5941.7 Ų41.741%0.41328%0.282SS..EExtended strand (participates in β ladder)trans-151.9168.617072.50000111A72 F92 T93A72-S86 PolarHBondContact O-N 2.77Å; A72-S86 VanDerWaalsContact O-N 3.1Å; S86-F92 CarbonylContact O-C 2.88Å; S86-F92 VanDerWaalsContact O-CA 3.31Å; S86-F92 WeakPolarHBondContact O-CA 3.39Å; S86-T93 PolarHBondContact N-O 2.91Å; S86-T93 PolarHBondContact O-N 2.8Å; S86-T93 PolarHBondContact OG-OG1 2.91Å
87G97.8Very high98.1Very high30 Ų3044 Ų4431%0.30930%0.297SS..EExtended strand (participates in β ladder)trans124.9167.3171.800000114.2D91 F92G87-D91 WeakPolarHBondContact CA-O 3.26Å; G87-F92 VanDerWaalsContact C-CD1 3.5Å
88S96.1Very high98.2Very high84 Ų8439.8 Ų39.859%0.58727%0.273SS*.EExtended strand (participates in β ladder)trans-163.8161.4177.959.40000109.5T90 D91S88-T90 PolarHBondContact O-N 3.4Å; S88-D91 PolarHBondContact N-O 3.4Å; S88-D91 PolarHBondContact O-N 3.43Å
89G96.4Very high98.3Very high20 Ų2035.5 Ų35.521%0.20624%0.241CC..EExtended strand (participates in β ladder)trans68.4-116.4-179.500000110.5S48 V49 F92S48-G89 WeakPolarHBondContact OG-CA 3.42Å; V49-G89 PolarHBondContact N-O 2.85Å; V49-G89 PolarHBondContact O-N 2.95Å; V49-G89 VanDerWaalsContact O-N 3.14Å; G89-F92 WeakPolarHBondContact O-CE2 3.12Å
90T97.7Very high98.3Very high45 Ų4537.8 Ų37.828%0.27625%0.251SS..EExtended strand (participates in β ladder)trans-95.9-14.5-176.448.10000114.2R44 A45 S88R44-T90 CarbonylContact C-O 3.54Å; R44-T90 WeakPolarHBondContact CA-O 3.3Å; R44-T90 WeakPolarHBondContact CG-O 3.42Å; A45-T90 PolarHBondContact N-O 3Å; S88-T90 PolarHBondContact O-N 3.4Å
91D98.5Very high98.2Very high74 Ų7440.1 Ų40.140%0.39627%0.266SS..EExtended strand (participates in β ladder)trans-127.4123.9-165.5-63.8-85.4000111.2R44 G87 S88R44-D91 IonicContact CZ-OD1 3.58Å; R44-D91 IonicContact NH1-OD1 2.94Å; R44-D91 PolarHBondContact NH1-OD1 2.83Å; R44-D91 IonicContact NH1-OD2 3.43Å; R44-D91 PolarHBondContact NH1-OD2 2.78Å; G87-D91 WeakPolarHBondContact CA-O 3.26Å; S88-D91 PolarHBondContact N-O 3.4Å; S88-D91 PolarHBondContact O-N 3.43Å
92F98.7Very high98.1Very high2 Ų240.4 Ų40.41%0.00925%0.253CS..EExtended strand (participates in β ladder)trans-131.6151.9-178.1-57.8-86.9000110.9S42 C43 V49 L54 A72 S86 G87 G89S42-F92 WeakPolarHBondContact CA-O 3.36Å; C43-F92 HydrophobicContact CB-CB 4.27Å; C43-F92 PolarHBondContact N-O 2.75Å; C43-F92 PolarHBondContact O-N 2.98Å; V49-F92 HydrophobicContact CB-CE2 4.17Å; V49-F92 HydrophobicContact CB-CZ 4.07Å; V49-F92 HydrophobicContact CG1-CZ 4.28Å; L54-F92 HydrophobicContact CB-CD1 3.96Å; L54-F92 HydrophobicContact CB-CE1 3.72Å; L54-F92 HydrophobicContact CB-CG 4.46Å; L54-F92 HydrophobicContact CB-CZ 4.05Å; L54-F92 HydrophobicContact CD1-CB 4.13Å; L54-F92 HydrophobicContact CD1-CD1 3.99Å; L54-F92 HydrophobicContact CD1-CG 4.07Å; L54-F92 HydrophobicContact CD2-CD2 4.34Å; L54-F92 HydrophobicContact CD2-CG 4.4Å; L54-F92 HydrophobicContact CG-CB 4.2Å; L54-F92 HydrophobicContact CG-CD1 3.58Å; L54-F92 HydrophobicContact CG-CD2 3.97Å; L54-F92 HydrophobicContact CG-CE1 3.83Å; L54-F92 HydrophobicContact CG-CE2 4.21Å; L54-F92 HydrophobicContact CG-CG 3.64Å; L54-F92 HydrophobicContact CG-CZ 4.14Å; A72-F92 HydrophobicContact CB-CD1 4Å; A72-F92 HydrophobicContact CB-CE1 4.11Å; S86-F92 CarbonylContact O-C 2.88Å; S86-F92 VanDerWaalsContact O-CA 3.31Å; S86-F92 WeakPolarHBondContact O-CA 3.39Å; G87-F92 VanDerWaalsContact C-CD1 3.5Å; G89-F92 WeakPolarHBondContact O-CE2 3.12Å
93T98.7Very high98.1Very high39 Ų3938.3 Ų38.324%0.23925%0.246CC..EExtended strand (participates in β ladder)trans-134.9148.1176.771.70000111.9L41 G85 S86L41-T93 CarbonylContact O-C 3.56Å; L41-T93 WeakPolarHBondContact O-CA 3.41Å; G85-T93 CarbonylContact C-O 3.53Å; G85-T93 VanDerWaalsContact CA-O 3.25Å; G85-T93 WeakPolarHBondContact CA-O 3.47Å; S86-T93 PolarHBondContact N-O 2.91Å; S86-T93 PolarHBondContact O-N 2.8Å; S86-T93 PolarHBondContact OG-OG1 2.91Å
94L98.9Very high98Very high1 Ų146.1 Ų46.11%0.00528%0.28CS..EExtended strand (participates in β ladder)trans-115.7125.4164.9175.566.5000107.8T40 L41 W56 L68 I69 Y107T40-L94 WeakPolarHBondContact CA-O 3.26Å; L41-L94 HydrophobicContact CB-CB 4.37Å; L41-L94 HydrophobicContact CD1-CD2 4.29Å; L41-L94 PolarHBondContact N-O 3.12Å; L41-L94 PolarHBondContact O-N 3.05Å; W56-L94 HydrophobicContact CD2-CB 3.74Å; W56-L94 HydrophobicContact CD2-CD2 4.05Å; W56-L94 HydrophobicContact CD2-CG 4.38Å; W56-L94 HydrophobicContact CE3-CB 3.99Å; W56-L94 HydrophobicContact CE3-CD2 3.81Å; W56-L94 HydrophobicContact CG-CB 4.32Å; W56-L94 HydrophobicContact CG-CD1 4.47Å; W56-L94 HydrophobicContact CG-CD2 4.41Å; W56-L94 HydrophobicContact CH2-CB 3.96Å; W56-L94 HydrophobicContact CZ2-CB 3.72Å; W56-L94 HydrophobicContact CZ3-CB 4.09Å; W56-L94 HydrophobicContact CZ3-CD2 4.29Å; L68-L94 HydrophobicContact CD2-CD1 3.84Å; L68-L94 HydrophobicContact CD2-CD2 3.59Å; L68-L94 HydrophobicContact CD2-CG 4.38Å; I69-L94 HydrophobicContact CG1-CD1 3.89Å; L94-Y107 HydrophobicContact CD2-CD1 3.55Å; L94-Y107 HydrophobicContact CD2-CE1 4.11Å; L94-Y107 HydrophobicContact CD2-CG 4.18Å
95T98.7Very high97.9Very high8 Ų845 Ų455%0.04927%0.273CS..EExtended strand (participates in β ladder)trans-112.7136.9176.7-66.30000110R38 V39 F83 S84R38-T95 HydrophobicContact CG-CG2 4.36Å; R38-T95 VanDerWaalsContact CZ-CG2 3.49Å; R38-T95 PolarHBondContact NH2-OG1 2.94Å; V39-T95 VanDerWaalsContact O-CA 3.3Å; V39-T95 WeakPolarHBondContact O-CA 3.07Å; F83-T95 WeakPolarHBondContact CA-O 3.46Å; S84-T95 PolarHBondContact N-O 2.76Å; S84-T95 PolarHBondContact O-N 3.17Å
96I98.7Very high97.9Very high2 Ų248.1 Ų48.11%0.0129%0.29CS..EExtended strand (participates in β ladder)trans-113.9110.8163.8-45.2177.7000106.2R38 V39 R82 F83 S98 L99 Y107R38-I96 CarbonylContact C-O 3.46Å; R38-I96 WeakPolarHBondContact CA-O 3.36Å; V39-I96 HydrophobicContact CB-CB 3.97Å; V39-I96 HydrophobicContact CB-CD1 4.21Å; V39-I96 HydrophobicContact CB-CG1 4.11Å; V39-I96 HydrophobicContact CG2-CB 4.26Å; V39-I96 HydrophobicContact CG2-CD1 4.34Å; V39-I96 PolarHBondContact N-O 3Å; V39-I96 PolarHBondContact O-N 2.78Å; R82-I96 HydrophobicContact CG-CG2 4.4Å; R82-I96 CarbonylContact O-C 3.57Å; R82-I96 WeakPolarHBondContact O-CA 3.31Å; F83-I96 HydrophobicContact CD1-CD1 4.3Å; F83-I96 HydrophobicContact CD1-CG1 3.83Å; F83-I96 HydrophobicContact CE1-CD1 3.58Å; F83-I96 HydrophobicContact CE1-CG1 3.61Å; F83-I96 HydrophobicContact CE1-CG2 4.27Å; F83-I96 HydrophobicContact CZ-CD1 4.23Å; F83-I96 HydrophobicContact CZ-CG1 4.44Å; F83-I96 HydrophobicContact CZ-CG2 4.34Å; I96-S98 VanDerWaalsContact C-N 3.32Å; I96-S98 PolarHBondContact O-N 3.04Å; I96-L99 HydrophobicContact CD1-CD1 4.18Å; I96-Y107 HydrophobicContact CD1-CE1 4.48Å; I96-Y107 HydrophobicContact CD1-CE2 4.49Å
97S98.6Very high97.9Very high62 Ų6246.5 Ų46.543%0.43428%0.275SS..SBendtrans-70.9-28.1-172.162.50000113.7R82R82-S97 WeakPolarHBondContact CA-OG 3.34Å; R82-S97 WeakPolarHBondContact CB-OG 3.32Å; R82-S97 PolarHBondContact O-N 2.83Å; R82-S97 PolarHBondContact O-OG 2.89Å
98S98.4Very high97.9Very high43 Ų4349.4 Ų49.430%0.30128%0.278SS..SBendtrans-148.799.5177.4-177.70000108.9R82 I96 Q100R82-S98 WeakPolarHBondContact CD-O 3.47Å; I96-S98 VanDerWaalsContact C-N 3.32Å; I96-S98 PolarHBondContact O-N 3.04Å; S98-Q100 PolarHBondContact O-NE2 3.27Å; S98-Q100 PolarHBondContact OG-NE2 2.9Å
99L98.4Very high98Very high25 Ų2546 Ų4613%0.13125%0.254CS..  trans-60.6134.4-176.7-174.465.1000111.4L33 P35 G36 E37 V39 I96 D103L33-L99 HydrophobicContact CB-CD2 3.81Å; P35-L99 CarbonylContact C-O 3.55Å; P35-L99 WeakPolarHBondContact CA-O 3.44Å; G36-L99 PolarHBondContact N-O 2.98Å; E37-L99 VanDerWaalsContact O-CB 3.28Å; E37-L99 WeakPolarHBondContact O-CB 3.36Å; E37-L99 PolarHBondContact O-N 3.07Å; V39-L99 HydrophobicContact CG2-CB 4.15Å; V39-L99 HydrophobicContact CG2-CD1 3.84Å; V39-L99 HydrophobicContact CG2-CD2 4.09Å; V39-L99 HydrophobicContact CG2-CG 4.26Å; I96-L99 HydrophobicContact CD1-CD1 4.18Å; L99-D103 HydrophobicContact CD1-CB 3.63Å
100Q98.3Very high98Very high65 Ų6548.4 Ų48.430%0.30426%0.26SS..  trans-116.8156.8175-58.4-58.6-42.100111.4S98 E102 D103S98-Q100 PolarHBondContact O-NE2 3.27Å; S98-Q100 PolarHBondContact OG-NE2 2.9Å; Q100-E102 HydrophobicContact CB-CG 4.47Å; Q100-E102 VanDerWaalsContact CB-OE1 3.28Å; Q100-E102 WeakPolarHBondContact CB-OE1 3.37Å; Q100-E102 WeakPolarHBondContact CB-OE2 3.48Å; Q100-E102 PolarHBondContact O-N 3.3Å; Q100-E102 VanDerWaalsContact O-N 3.15Å; Q100-D103 PolarHBondContact N-OD2 3.34Å; Q100-D103 VanDerWaalsContact O-CB 3.26Å; Q100-D103 WeakPolarHBondContact O-CB 3.45Å; Q100-D103 PolarHBondContact O-N 3.46Å
101P96.5Very high97.8Very high93 Ų9347.2 Ų47.260%0.60425%0.251SS*.G310 helixtrans-54.9-34.1179.6-2736000113.9P35 D103 F104P35-P101 HydrophobicContact CG-CG 4.43Å; P101-D103 PolarHBondContact O-N 2.82Å; P101-F104 PolarHBondContact O-N 3.2Å
102E96.3Very high97.5Very high91 Ų9146.5 Ų46.543%0.42525%0.247SC..G310 helixtrans-73.4-5.2178.372.5-84.2-170.800114.8K60 R82 Q100 F104K60-E102 WeakPolarHBondContact CE-O 3.46Å; K60-E102 PolarHBondContact NZ-O 3.41Å; R82-E102 IonicContact CZ-OE1 3.72Å; R82-E102 IonicContact NH1-OE1 2.77Å; R82-E102 IonicContact NH2-OE1 3.41Å; R82-E102 PolarHBondContact NH2-OE1 2.77Å; Q100-E102 HydrophobicContact CB-CG 4.47Å; Q100-E102 VanDerWaalsContact CB-OE1 3.28Å; Q100-E102 WeakPolarHBondContact CB-OE1 3.37Å; Q100-E102 WeakPolarHBondContact CB-OE2 3.48Å; Q100-E102 PolarHBondContact O-N 3.3Å; Q100-E102 VanDerWaalsContact O-N 3.15Å; E102-F104 VanDerWaalsContact C-N 3.3Å
103D97.7Very high96.6Very high5 Ų552.5 Ų52.53%0.02727%0.27CS..G310 helixtrans-86.1-2.6178.2-61.1-27.8000112.1R82 F83 L99 Q100 P101 A105 Y107R82-D103 IonicContact CZ-OD1 3.54Å; R82-D103 IonicContact CZ-OD2 3.57Å; R82-D103 IonicContact NE-OD1 3.68Å; R82-D103 IonicContact NE-OD2 3.53Å; R82-D103 PolarHBondContact NE-OD2 2.83Å; R82-D103 IonicContact NH2-OD1 2.77Å; R82-D103 PolarHBondContact NH2-OD1 3.18Å; R82-D103 IonicContact NH2-OD2 2.77Å; R82-D103 PolarHBondContact NH2-OD2 3.14Å; F83-D103 HydrophobicContact CZ-CB 4.48Å; F83-D103 VanDerWaalsContact CZ-OD1 3.3Å; F83-D103 WeakPolarHBondContact CZ-OD1 3.37Å; L99-D103 HydrophobicContact CD1-CB 3.63Å; Q100-D103 PolarHBondContact N-OD2 3.34Å; Q100-D103 VanDerWaalsContact O-CB 3.26Å; Q100-D103 WeakPolarHBondContact O-CB 3.45Å; Q100-D103 PolarHBondContact O-N 3.46Å; P101-D103 PolarHBondContact O-N 2.82Å; D103-A105 PolarHBondContact O-N 3.43Å; D103-Y107 PolarHBondContact O-OH 2.91Å
104F96.8Very high95.5Very high163 Ų16353 Ų5372%0.71527%0.272SS*.  trans-60.4105.1171.5-177.2-98.3000111P61 P101 E102P61-F104 HydrophobicContact CG-CD1 4.24Å; P61-F104 HydrophobicContact CG-CE1 3.93Å; P101-F104 PolarHBondContact O-N 3.2Å; E102-F104 VanDerWaalsContact C-N 3.3Å
105A97.9Very high93.9Very high24 Ų2458.7 Ų58.720%0.19830%0.301CS..SBendtrans-164.3166.5-173.300000110.7Q58 Q59 K60 D103 Y107Q58-A105 HydrophobicContact CG-CB 3.42Å; Q58-A105 VanDerWaalsContact CG-CB 3.42Å; Q59-A105 WeakPolarHBondContact O-CA 3.44Å; Q59-A105 WeakPolarHBondContact O-CB 3.43Å; K60-A105 HydrophobicContact CG-CB 4.21Å; D103-A105 PolarHBondContact O-N 3.43Å; A105-Y107 HydrophobicContact CB-CE2 4.02Å
106V98.1Very high91.9Very high76 Ų7667.6 Ų67.646%0.46136%0.359SS..EExtended strand (participates in β ladder)trans-88.6140.8162.5-170.30000108.7Q58 Q59 Y108Q58-V106 CarbonylContact C-O 3.6Å; Q59-V106 PolarHBondContact N-O 2.97Å; Q59-V106 PolarHBondContact O-N 2.77Å; V106-Y108 HydrophobicContact CB-CE2 4.09Å; V106-Y108 HydrophobicContact CG1-CD1 4.3Å; V106-Y108 HydrophobicContact CG1-CE1 3.56Å; V106-Y108 HydrophobicContact CG1-CE2 3.84Å; V106-Y108 WeakPolarHBondContact CG1-OH 3.18Å
107Y98.5Very high91.6Very high25 Ų2570.9 Ų70.910%0.09838%0.377CS..EExtended strand (participates in β ladder)trans-118.8136.5179.1-65.9-93.2000110.1Q26 L41 Y57 Q58 L68 F83 L94 I96 D103 A105Q26-Y107 PolarHBondContact NE2-O 2.81Å; Q26-Y107 PolarHBondContact OE1-O 2.84Å; L41-Y107 HydrophobicContact CD1-CD2 4.03Å; L41-Y107 HydrophobicContact CD1-CG 3.9Å; Y57-Y107 WeakPolarHBondContact O-CA 3.25Å; Q58-Y107 HydrophobicContact CB-CD1 4.15Å; Q58-Y107 HydrophobicContact CB-CE1 3.98Å; Q58-Y107 HydrophobicContact CG-CD1 4.17Å; Q58-Y107 HydrophobicContact CG-CE1 3.69Å; Q58-Y107 PolarHBondContact NE2-OH 3.1Å; L68-Y107 HydrophobicContact CD2-CD1 3.8Å; L68-Y107 HydrophobicContact CD2-CE1 3.72Å; F83-Y107 HydrophobicContact CE1-CE1 4.04Å; L94-Y107 HydrophobicContact CD2-CD1 3.55Å; L94-Y107 HydrophobicContact CD2-CE1 4.11Å; L94-Y107 HydrophobicContact CD2-CG 4.18Å; I96-Y107 HydrophobicContact CD1-CE1 4.48Å; I96-Y107 HydrophobicContact CD1-CE2 4.49Å; D103-Y107 PolarHBondContact O-OH 2.91Å; A105-Y107 HydrophobicContact CB-CE2 4.02Å
108Y98Very high91.2Very high91 Ų9171.3 Ų71.336%0.35737%0.374SS..EExtended strand (participates in β ladder)trans-129.5132.6-178.7-51-80000110.4Q26 W56 Y57 Q59 V106Q26-Y108 VanDerWaalsContact OE1-CA 3.29Å; W56-Y108 CarbonylContact C-O 3.55Å; W56-Y108 VanDerWaalsContact CA-O 3.28Å; W56-Y108 WeakPolarHBondContact CA-O 3.31Å; Y57-Y108 PolarHBondContact N-O 3.13Å; Y57-Y108 PolarHBondContact O-N 3.05Å; Q59-Y108 HydrophobicContact CB-CE2 3.76Å; Q59-Y108 VanDerWaalsContact OE1-CE2 3.26Å; Q59-Y108 PolarHBondContact OE1-OH 3.08Å; V106-Y108 HydrophobicContact CB-CE2 4.09Å; V106-Y108 HydrophobicContact CG1-CD1 4.3Å; V106-Y108 HydrophobicContact CG1-CE1 3.56Å; V106-Y108 HydrophobicContact CG1-CE2 3.84Å; V106-Y108 WeakPolarHBondContact CG1-OH 3.18Å
109C97.9Very high90.8Very high12 Ų1272.9 Ų72.98%0.08138%0.378CS..EExtended strand (participates in β ladder)trans-96.3141.1162.766.20000109.6Q26 C43 L54 T55 W56Q26-C109 PolarHBondContact OE1-SG 3.15Å; C43-C109 HydrophobicContact CB-CB 3.51Å; C43-C109 WeakPolarHBondContact CB-SG 3.1Å; C43-C109 WeakPolarHBondContact SG-CB 3.12Å; C43-C109 CovalentContact SG-SG 2Å; C43-C109 PolarHBondContact SG-SG 3.26Å; L54-C109 HydrophobicContact CD2-CB 4.16Å; T55-C109 CarbonylContact O-C 3.56Å; T55-C109 WeakPolarHBondContact O-CA 3.35Å; W56-C109 HydrophobicContact CD2-CB 3.93Å; W56-C109 HydrophobicContact CE3-CB 3.82Å; W56-C109 HydrophobicContact CH2-CB 3.87Å; W56-C109 HydrophobicContact CZ2-CB 3.95Å; W56-C109 HydrophobicContact CZ3-CB 3.79Å
110Q96.5Very high90.3Very high71 Ų7175.7 Ų75.733%0.33239%0.392SS..EExtended strand (participates in β ladder)trans-140.3142179.2-167.7-134.8-70.900108.6L54 T55 Y57 D112L54-Q110 VanDerWaalsContact CD2-O 3.27Å; L54-Q110 WeakPolarHBondContact CD2-O 3.2Å; T55-Q110 PolarHBondContact N-O 3.39Å; T55-Q110 PolarHBondContact O-N 2.79Å; Y57-Q110 HydrophobicContact CD2-CB 4.42Å; Y57-Q110 HydrophobicContact CE2-CB 4.02Å; Q110-D112 PolarHBondContact NE2-OD1 3.29Å
111Q94.5Very high89.8Confident19 Ų1976.4 Ų76.49%0.08940%0.398CS..EExtended strand (participates in β ladder)trans-98.7140.2170.966.1792900110I22 M24 V49 Y53 N114I22-Q111 HydrophobicContact CB-CG 3.86Å; I22-Q111 HydrophobicContact CD1-CG 4.38Å; I22-Q111 HydrophobicContact CG2-CG 3.88Å; M24-Q111 HydrophobicContact CE-CB 4.42Å; M24-Q111 HydrophobicContact CG-CG 4.29Å; M24-Q111 HydrophobicContact SD-CB 3.92Å; M24-Q111 HydrophobicContact SD-CG 3.68Å; V49-Q111 HydrophobicContact CG1-CB 3.93Å; V49-Q111 HydrophobicContact CG2-CB 4.01Å; V49-Q111 HydrophobicContact CG2-CG 4.4Å; Y53-Q111 CarbonylContact O-C 3.55Å; Y53-Q111 VanDerWaalsContact O-CA 3.26Å; Y53-Q111 WeakPolarHBondContact O-CA 3.23Å; Q111-N114 PolarHBondContact NE2-O 3.45Å
112D90.5Very high89.4Confident60 Ų6075.3 Ų75.332%0.32138%0.384SS..  trans-106.47.2176.8-63.4-56.6000111.9Y53 T55 Q110Y53-D112 HydrophobicContact CD1-CB 4.02Å; Y53-D112 PolarHBondContact O-N 3.27Å; T55-D112 PolarHBondContact OG1-OD2 2.81Å; Q110-D112 PolarHBondContact NE2-OD1 3.29Å
113Y81.6Confident88.9Confident127 Ų12774.1 Ų74.150%0.49838%0.381SS..SBendtrans-78.3-38.7-172.4176.6-110.2000112.5I22 Y53I22-Y113 HydrophobicContact CD1-CD1 3.75Å; Y53-Y113 AromaticContact CD2-CD2 3.61Å; Y53-Y113 HydrophobicContact CD2-CD2 3.61Å; Y53-Y113 HydrophobicContact CD2-CG 4.19Å; Y53-Y113 AromaticContact CE2-CD2 3.56Å; Y53-Y113 HydrophobicContact CE2-CD2 3.56Å; Y53-Y113 HydrophobicContact CE2-CE2 4.28Å; Y53-Y113 HydrophobicContact CG-CD2 4.28Å
114N74.3Confident88.2Confident51 Ų5179.5 Ų79.527%0.27341%0.409SS..  trans-129.2111.7175.1-162.414.1000109.8R20 I22 Q111R20-N114 PolarHBondContact O-ND2 2.79Å; I22-N114 HydrophobicContact CD1-CB 3.95Å; I22-N114 HydrophobicContact CG1-CB 4.13Å; Q111-N114 PolarHBondContact NE2-O 3.45Å
115L65.9Low87.5Confident119 Ų11972.5 Ų72.562%0.62338%0.383SS*.  trans-93.7143.6170.7-61.6174.7000107.9
116P56.3Low86.5Confident195 Ų19576.9 Ų76.9100%1.26640%0.4SS*.  trans-52.80174.6-1624.2000113.1

Retrieved 116 of 116 residues in 80.5 ms (Link to these results)