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Immunoglobulin lambda variable 4-3

V region of the variable domain of immunoglobulin light chains that participates in the antigen recognition1. 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 antigens2,3. 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 antigen4,5.

AlphaFold DB , UniProt , Accession A0A075B6K6, Species HUMAN (Homo sapiens, Human), Gene IGLV4-3, Length 122 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
1M51.8Low59Low250 Ų250158.1 Ų158.1100%1.23280%0.796SS**  089.10-65.2-84.8-163.900107.2
2A52.9Low59.7Low100 Ų100156.4 Ų156.483%0.82679%0.788SS**  trans-116.2108.9177.700000107.2
3W50.8Low60Low235 Ų235157.3 Ų157.389%0.8978%0.784SS**  trans-84.4113.3177.2-176-2.6000108.1S5W3-S5 PolarHBondContact O-N 3.24Å
4V60.3Low60.2Low103 Ų103154 Ų15462%0.62478%0.784SS**  trans-77.3105.3169.6-178.70000107.8F6V4-F6 HydrophobicContact CG1-CD2 4.04Å; V4-F6 HydrophobicContact CG1-CE2 3.98Å; V4-F6 PolarHBondContact O-N 2.91Å
5S59.3Low60.5Low73 Ų73151.3 Ų151.351%0.5178%0.778SS.*  trans-70.9107.2167.7-790000109.2W3 Y7W3-S5 PolarHBondContact O-N 3.24Å; S5-Y7 PolarHBondContact O-N 3.23Å
6F62Low60.5Low181 Ų181146.3 Ų146.379%0.79478%0.775SS**  trans-76.6102.2168-91.1-95.3000109V4 L8V4-F6 HydrophobicContact CG1-CD2 4.04Å; V4-F6 HydrophobicContact CG1-CE2 3.98Å; V4-F6 PolarHBondContact O-N 2.91Å; F6-L8 PolarHBondContact O-N 3.37Å
7Y61Low60.8Low204 Ų204146.8 Ų146.880%0.878%0.777SS**  trans-77.1103.7164.4-67.9-80.9000108.1S5 L9S5-Y7 PolarHBondContact O-N 3.23Å; Y7-L9 PolarHBondContact O-N 2.86Å; Y7-L9 VanDerWaalsContact O-N 3.07Å
8L60.1Low61.1Low163 Ų163145.5 Ų145.585%0.85378%0.78SS**  trans-67.1102.2165.2-72.5168.1000107.5F6 P10F6-L8 PolarHBondContact O-N 3.37Å; L8-P10 WeakPolarHBondContact O-CD 3.5Å
9L63.2Low62Low149 Ų149141.7 Ų141.778%0.7877%0.771SS**  trans-66.4120.9164.8-100.9119.6000107.5Y7 F11Y7-L9 PolarHBondContact O-N 2.86Å; Y7-L9 VanDerWaalsContact O-N 3.07Å; L9-F11 PolarHBondContact O-N 3.01Å
10P64.1Low63.2Low100 Ų100142 Ų14265%0.64977%0.771SS**  trans-67.5112.1170.528.7-28.1000106.1L8 I12L8-P10 WeakPolarHBondContact O-CD 3.5Å; P10-I12 HydrophobicContact CB-CG1 4.5Å; P10-I12 PolarHBondContact O-N 3.37Å
11F63.9Low64.5Low181 Ų181136.9 Ų136.979%0.79475%0.745SS**  trans-65.890.6166.2-110.5-92.8000106.8L9 F13L9-F11 PolarHBondContact O-N 3.01Å; F11-F13 VanDerWaalsContact C-N 3.26Å; F11-F13 HydrophobicContact CB-CD2 4.35Å; F11-F13 HydrophobicContact CB-CE2 4.37Å; F11-F13 HydrophobicContact CD1-CD2 4.5Å; F11-F13 HydrophobicContact CD1-CE2 4.08Å; F11-F13 PolarHBondContact O-N 3.43Å
12I67Low66.5Low138 Ų138129.2 Ų129.271%0.70871%0.712SS**  trans-70.992170.7-58.7174.8000105.7P10 S14P10-I12 HydrophobicContact CB-CG1 4.5Å; P10-I12 PolarHBondContact O-N 3.37Å; I12-S14 VanDerWaalsContact C-N 3.31Å; I12-S14 PolarHBondContact O-N 2.92Å
13F63.8Low68.6Low168 Ų168126.9 Ų126.974%0.73769%0.686SS**  trans-67.396162.4-88.5-92000107.1F11 T15F11-F13 VanDerWaalsContact C-N 3.26Å; F11-F13 HydrophobicContact CB-CD2 4.35Å; F11-F13 HydrophobicContact CB-CE2 4.37Å; F11-F13 HydrophobicContact CD1-CD2 4.5Å; F11-F13 HydrophobicContact CD1-CE2 4.08Å; F11-F13 PolarHBondContact O-N 3.43Å; F13-T15 VanDerWaalsContact C-N 3.27Å; F13-T15 PolarHBondContact O-N 3.45Å
14S62.5Low70.8Confident111 Ų111119.8 Ų119.878%0.77667%0.668SS**  trans-67.795.4159.5-96.30000106.9I12 G16I12-S14 VanDerWaalsContact C-N 3.31Å; I12-S14 PolarHBondContact O-N 2.92Å; S14-G16 VanDerWaalsContact C-N 3.27Å; S14-G16 PolarHBondContact O-N 3.16Å
15T64.7Low72.6Confident114 Ų114117.8 Ų117.870%0.69965%0.652SS**  trans-63.7100.1157.6500000105.8F13 L17F13-T15 VanDerWaalsContact C-N 3.27Å; F13-T15 PolarHBondContact O-N 3.45Å; T15-L17 VanDerWaalsContact C-N 3.33Å; T15-L17 PolarHBondContact O-N 3.1Å
16G60.9Low74.5Confident71 Ų71117.9 Ų117.973%0.73265%0.651SS**  trans-59.399.7171.100000108.1S14 C18S14-G16 VanDerWaalsContact C-N 3.27Å; S14-G16 PolarHBondContact O-N 3.16Å; G16-C18 PolarHBondContact O-N 3.02Å; G16-C18 VanDerWaalsContact O-N 3.15Å
17L65.6Low76.1Confident155 Ų155115.8 Ų115.881%0.81266%0.656SS**  trans-67.8108.9168.1-121.577000105.7T15 A19T15-L17 VanDerWaalsContact C-N 3.33Å; T15-L17 PolarHBondContact O-N 3.1Å; L17-A19 PolarHBondContact O-N 2.96Å; L17-A19 VanDerWaalsContact O-N 3.1Å
18C66.5Low77.8Confident123 Ų123110.6 Ų110.683%0.83165%0.649SS**PPolyproline II helixtrans-54.6119.4164.9-66.80000107.3G16 L20G16-C18 PolarHBondContact O-N 3.02Å; G16-C18 VanDerWaalsContact O-N 3.15Å; C18-L20 PolarHBondContact O-N 3.21Å
19A78.1Confident79.6Confident73 Ų73105.3 Ų105.360%0.60363%0.629SS**PPolyproline II helixtrans-67.2134.5177.400000108.6L17 H47L17-A19 PolarHBondContact O-N 2.96Å; L17-A19 VanDerWaalsContact O-N 3.1Å; A19-H47 PolarHBondContact O-CE1 3.31Å; A19-H47 PolarHBondContact O-NE2 3.36Å
20L85.3Confident81.1Confident147 Ų147103.7 Ų103.777%0.7763%0.63SS**PPolyproline II helixtrans-67.8152.1170.3-69172.8000109.8C18 V22C18-L20 PolarHBondContact O-N 3.21Å; L20-V22 PolarHBondContact O-N 2.66Å
21P90.5Very high82.6Confident35 Ų35101 Ų10123%0.22762%0.617CS.*PPolyproline II helixtrans-60129.3172.825.2-33000110.1H47 Y50P21-H47 WeakPolarHBondContact CA-ND1 3.09Å; P21-H47 HydrophobicContact CB-CB 4.15Å; P21-Y50 HydrophobicContact CB-CD2 4.21Å; P21-Y50 HydrophobicContact CB-CE2 4.26Å; P21-Y50 HydrophobicContact CG-CD2 4.46Å; P21-Y50 HydrophobicContact CG-CE2 4.23Å
22V94.7Very high84.2Confident90 Ų9099.2 Ų99.255%0.54562%0.615SS.*PPolyproline II helixtrans-102.6129.3172.6-179.50000108.1L20 L43 S44L20-V22 PolarHBondContact O-N 2.66Å; V22-L43 CarbonylContact O-C 3.51Å; V22-L43 WeakPolarHBondContact O-CA 3.22Å; V22-S44 PolarHBondContact N-OG 3.46Å; V22-S44 PolarHBondContact O-N 3.24Å
23L96.6Very high85.6Confident51 Ų5198.7 Ų98.727%0.26761%0.612SS.*EExtended strand (participates in β ladder)trans-110.9131.7176.4-55.8-179.4000109.5T42 L43 I52 C111L23-T42 WeakPolarHBondContact CA-O 3.23Å; L23-L43 HydrophobicContact CD2-CB 4.4Å; L23-L43 HydrophobicContact CD2-CD2 4.18Å; L23-L43 HydrophobicContact CD2-CG 3.71Å; L23-I52 HydrophobicContact CD1-CD1 4.03Å; L23-I52 HydrophobicContact CD2-CD1 3.58Å; L23-I52 HydrophobicContact CG-CD1 4.49Å; L23-C111 WeakPolarHBondContact CD1-O 3.47Å
24T97.6Very high87.2Confident85 Ų8592.6 Ų92.652%0.52160%0.597SS.*EExtended strand (participates in β ladder)trans-123.2131.1177.6-55.20000110.2C41 T42T24-C41 WeakPolarHBondContact O-CA 3.2Å; T24-T42 PolarHBondContact N-O 3.23Å; T24-T42 PolarHBondContact O-N 3.26Å
25Q98.1Very high88.9Confident62 Ų6289.1 Ų89.129%0.2958%0.575SS.*  trans-124.1147.4174.2-66.9-179.5-110.600109.9C41 Y109 C111Q25-C41 HydrophobicContact CG-CB 4.24Å; Q25-Y109 PolarHBondContact NE2-O 2.86Å; Q25-C111 VanDerWaalsContact CG-SG 3.53Å; Q25-C111 PolarHBondContact OE1-SG 3.29Å
26P97.9Very high90.5Very high75 Ų7587.6 Ų87.649%0.48757%0.569SS.*  trans-56.9144.1164.7-21.933.5000110.5S28 T40P26-S28 PolarHBondContact O-N 3.02Å; P26-T40 VanDerWaalsContact CD-O 3.29Å; P26-T40 WeakPolarHBondContact CD-O 3.29Å
27P97.1Very high92.2Very high137 Ų13785.3 Ų85.389%0.8954%0.54SS*.SBendtrans-67.6-23.1-176.827.8-35.8000113
28S96.8Very high93.7Very high95 Ų9583.4 Ų83.466%0.66453%0.525SS*.  trans-157.6159.217761.10000111.2P26P26-S28 PolarHBondContact O-N 3.02Å
29A96Very high95.3Very high51 Ų5178.6 Ų78.642%0.42149%0.491SS..  trans-143.9148.6169.200000108.4I37 L39A29-I37 HydrophobicContact CB-CD1 3.82Å; A29-I37 HydrophobicContact CB-CG1 4.45Å; A29-L39 HydrophobicContact CB-CD2 3.52Å
30S95.9Very high96.2Very high116 Ų11676.6 Ų76.681%0.81147%0.471SS*.  trans-148.3145.6-178.1-52.60000110.5
31A96.3Very high96.8Very high44 Ų4469.6 Ų69.636%0.36444%0.435SS..  trans-152.8165.9175.400000109.9A35 I37 L101A31-A35 HydrophobicContact CB-CB 4.34Å; A31-I37 HydrophobicContact CB-CB 3.89Å; A31-I37 HydrophobicContact CB-CD1 4.05Å; A31-I37 HydrophobicContact CB-CG1 4.26Å; A31-L101 HydrophobicContact CB-CD2 4.01Å
32L96.9Very high97.2Very high143 Ų14370.3 Ų70.375%0.74944%0.438SS*.  trans-72.6150.1175.5-64.7171.9000110.8G34 A35L32-G34 PolarHBondContact O-N 2.97Å; L32-A35 HydrophobicContact CB-CB 4.4Å; L32-A35 WeakPolarHBondContact O-CB 3.31Å; L32-A35 PolarHBondContact O-N 3.03Å
33L96.9Very high97.3Very high126 Ų12666.2 Ų66.266%0.6641%0.413SS*.THydrogen-bonded Turntrans-56.1136.8170.4-64.2178.6000110.2A35 L101L33-A35 PolarHBondContact O-N 3.02Å; L33-L101 WeakPolarHBondContact CA-O 3.34Å
34G97.1Very high97.2Very high41 Ų4165.4 Ų65.442%0.42341%0.412SS..THydrogen-bonded Turntrans81.6-13.4-174.400000115.3L32 N100 L101L32-G34 PolarHBondContact O-N 2.97Å; G34-N100 WeakPolarHBondContact CA-OD1 3.44Å; G34-L101 PolarHBondContact N-O 2.86Å
35A97.7Very high96.9Very high37 Ų3765.7 Ų65.731%0.30642%0.418SS..SBendtrans-75.3172.7174.100000111.7A31 L32 L33 N100 L101A31-A35 HydrophobicContact CB-CB 4.34Å; L32-A35 HydrophobicContact CB-CB 4.4Å; L32-A35 WeakPolarHBondContact O-CB 3.31Å; L32-A35 PolarHBondContact O-N 3.03Å; L33-A35 PolarHBondContact O-N 3.02Å; A35-N100 PolarHBondContact O-N 3.12Å; A35-L101 WeakPolarHBondContact O-CB 3.44Å; A35-L101 PolarHBondContact O-N 2.9Å
36S97.1Very high96.6Very high82 Ų8270.7 Ų70.757%0.57344%0.441SS*.  trans-97.4140167.7-58.60000110.1F98S36-F98 WeakPolarHBondContact CA-O 3.16Å
37I97.7Very high96.4Very high24 Ų2468.1 Ų68.112%0.12342%0.422CS..EExtended strand (participates in β ladder)trans-128.7147.3174.3-174.3175000109.8A29 A31 L39 T97 F98 L101A29-I37 HydrophobicContact CB-CD1 3.82Å; A29-I37 HydrophobicContact CB-CG1 4.45Å; A31-I37 HydrophobicContact CB-CB 3.89Å; A31-I37 HydrophobicContact CB-CD1 4.05Å; A31-I37 HydrophobicContact CB-CG1 4.26Å; I37-L39 HydrophobicContact CD1-CD2 4.48Å; I37-T97 WeakPolarHBondContact O-CA 3.47Å; I37-F98 HydrophobicContact CB-CD2 4.31Å; I37-F98 HydrophobicContact CG2-CD2 3.25Å; I37-F98 HydrophobicContact CG2-CE2 3.64Å; I37-F98 HydrophobicContact CG2-CG 4.28Å; I37-F98 PolarHBondContact N-O 3Å; I37-F98 VanDerWaalsContact O-CD2 3.23Å; I37-F98 WeakPolarHBondContact O-CD2 3.32Å; I37-F98 PolarHBondContact O-N 3.13Å; I37-L101 HydrophobicContact CG2-CD1 3.8Å; I37-L101 HydrophobicContact CG2-CD2 4.14Å; I37-L101 HydrophobicContact CG2-CG 4.41Å
38K97.8Very high96.2Very high115 Ų11563.6 Ų63.650%0.539%0.394SS..EExtended strand (participates in β ladder)trans-128.5114.8-178.3-176.4177.769.91670109.2Y95 L96K38-Y95 HydrophobicContact CD-CD1 3.88Å; K38-Y95 HydrophobicContact CD-CG 3.91Å; K38-Y95 HydrophobicContact CG-CD1 4.11Å; K38-Y95 HydrophobicContact CG-CG 4.25Å; K38-L96 CarbonylContact C-O 3.57Å; K38-L96 WeakPolarHBondContact CA-O 3.34Å
39L98.4Very high96Very high22 Ų2263.5 Ų63.512%0.11539%0.389CS..EExtended strand (participates in β ladder)trans-87.3149.9169.8-51.6-173.2000109.8A29 I37 W54 Y95 L96 F98 Y109A29-L39 HydrophobicContact CB-CD2 3.52Å; I37-L39 HydrophobicContact CD1-CD2 4.48Å; L39-W54 HydrophobicContact CB-CH2 3.82Å; L39-W54 HydrophobicContact CB-CZ3 4.01Å; L39-W54 HydrophobicContact CD1-CZ3 4.26Å; L39-Y95 WeakPolarHBondContact O-CA 3.01Å; L39-L96 HydrophobicContact CB-CB 4.39Å; L39-L96 PolarHBondContact N-O 3.25Å; L39-L96 PolarHBondContact O-N 2.95Å; L39-F98 HydrophobicContact CD1-CE2 4.13Å; L39-F98 HydrophobicContact CD1-CZ 3.61Å; L39-F98 HydrophobicContact CD2-CE2 4.33Å; L39-F98 HydrophobicContact CG-CE2 3.71Å; L39-F98 HydrophobicContact CG-CZ 3.71Å; L39-Y109 VanDerWaalsContact CD1-CB 3.41Å; L39-Y109 HydrophobicContact CD1-CD1 3.98Å; L39-Y109 HydrophobicContact CD1-CD2 3.79Å; L39-Y109 HydrophobicContact CD1-CG 3.45Å; L39-Y109 VanDerWaalsContact CD1-CG 3.45Å
40T98.3Very high96Very high31 Ų3165 Ų6519%0.1939%0.385CS..EExtended strand (participates in β ladder)trans-124.1136.3-179.3-54.40000109.8P26 D93 Y95P26-T40 VanDerWaalsContact CD-O 3.29Å; P26-T40 WeakPolarHBondContact CD-O 3.29Å; T40-D93 HydrophobicContact CG2-CB 4.25Å; T40-Y95 HydrophobicContact CG2-CD1 3.89Å; T40-Y95 HydrophobicContact CG2-CE1 3.55Å; T40-Y95 WeakPolarHBondContact OG1-CD1 3.28Å; T40-Y95 WeakPolarHBondContact OG1-CE1 3.33Å
41C98.2Very high96Very high0 Ų061.2 Ų61.20%036%0.357CS..EExtended strand (participates in β ladder)trans-124116.81671780000108T24 Q25 W54 D93 R94 C111T24-C41 WeakPolarHBondContact O-CA 3.2Å; Q25-C41 HydrophobicContact CG-CB 4.24Å; C41-W54 HydrophobicContact CB-CH2 3.75Å; C41-W54 HydrophobicContact CB-CZ2 3.67Å; C41-D93 WeakPolarHBondContact O-CA 2.99Å; C41-R94 PolarHBondContact N-O 3.2Å; C41-R94 PolarHBondContact O-N 2.86Å; C41-C111 HydrophobicContact CB-CB 3.48Å; C41-C111 VanDerWaalsContact CB-CB 3.48Å; C41-C111 WeakPolarHBondContact CB-SG 3.46Å; C41-C111 WeakPolarHBondContact SG-CB 3.36Å; C41-C111 CovalentContact SG-SG 2.03Å; C41-C111 PolarHBondContact SG-SG 3.49Å
42T97.9Very high96Very high50 Ų5059.1 Ų59.131%0.30734%0.339SS..EExtended strand (participates in β ladder)trans-101.5121.5-178.3-58.40000109.5L23 T24 D93L23-T42 WeakPolarHBondContact CA-O 3.23Å; T24-T42 PolarHBondContact N-O 3.23Å; T24-T42 PolarHBondContact O-N 3.26Å; T42-D93 WeakPolarHBondContact CB-OD1 3.49Å; T42-D93 WeakPolarHBondContact CG2-OD1 2.99Å; T42-D93 PolarHBondContact OG1-OD1 2.9Å
43L96.7Very high96.1Very high4 Ų452.8 Ų52.82%0.02131%0.306CS..EExtended strand (participates in β ladder)trans-81150.6172-62.493000110.2V22 L23 H47 I52 A92 R94V22-L43 CarbonylContact O-C 3.51Å; V22-L43 WeakPolarHBondContact O-CA 3.22Å; L23-L43 HydrophobicContact CD2-CB 4.4Å; L23-L43 HydrophobicContact CD2-CD2 4.18Å; L23-L43 HydrophobicContact CD2-CG 3.71Å; L43-H47 VanDerWaalsContact CD2-O 3.27Å; L43-H47 WeakPolarHBondContact CD2-O 3.43Å; L43-I52 HydrophobicContact CD1-CD1 4.17Å; L43-I52 HydrophobicContact CD1-CG1 3.74Å; L43-I52 HydrophobicContact CD2-CD1 3.84Å; L43-I52 HydrophobicContact CD2-CG1 4.1Å; L43-I52 HydrophobicContact CG-CD1 4.05Å; L43-I52 HydrophobicContact CG-CG1 4.18Å; L43-A92 HydrophobicContact CB-CB 4.5Å; L43-A92 WeakPolarHBondContact CB-O 3.36Å; L43-A92 WeakPolarHBondContact CD1-O 3.48Å; L43-A92 PolarHBondContact N-O 2.65Å; L43-A92 WeakPolarHBondContact O-CB 3.3Å; L43-R94 HydrophobicContact CD1-CG 3.67Å
44S94.7Very high96.1Very high33 Ų3346.8 Ų46.823%0.23128%0.275CS..PPolyproline II helixtrans-54138.9161.353.40000110.6V22 E46 H47V22-S44 PolarHBondContact N-OG 3.46Å; V22-S44 PolarHBondContact O-N 3.24Å; S44-E46 VanDerWaalsContact C-N 3.27Å; S44-E46 PolarHBondContact O-N 3.43Å; S44-E46 VanDerWaalsContact O-N 3.13Å; S44-H47 WeakPolarHBondContact O-CA 3.36Å; S44-H47 PolarHBondContact O-N 2.98Å; S44-H47 PolarHBondContact OG-ND1 3.42Å
45S92Very high96.1Very high92 Ų9247.7 Ų47.764%0.64327%0.266SS*.G310 helixtrans-52.2-40-172.3-54.90000114.7H47 S48S45-H47 PolarHBondContact O-N 3.37Å; S45-H47 VanDerWaalsContact O-N 3.12Å; S45-S48 VanDerWaalsContact O-CB 3.3Å; S45-S48 WeakPolarHBondContact O-CB 2.82Å; S45-S48 PolarHBondContact O-N 3.49Å; S45-S48 VanDerWaalsContact O-N 3.13Å; S45-S48 PolarHBondContact O-OG 2.74Å
46E91.5Very high96.1Very high167 Ų16746.3 Ų46.378%0.7825%0.253SS*.G310 helixtrans-60.2-21.2178.3-57-54.5137.500113.2S44S44-E46 VanDerWaalsContact C-N 3.27Å; S44-E46 PolarHBondContact O-N 3.43Å; S44-E46 VanDerWaalsContact O-N 3.13Å
47H92.2Very high96.1Very high21 Ų2145.2 Ų45.210%0.09724%0.239CC..G310 helixtrans-11316.2-176.9-57.3106.8000112.5A19 P21 L43 S44 S45 T49 Y50A19-H47 PolarHBondContact O-CE1 3.31Å; A19-H47 PolarHBondContact O-NE2 3.36Å; P21-H47 WeakPolarHBondContact CA-ND1 3.09Å; P21-H47 HydrophobicContact CB-CB 4.15Å; L43-H47 VanDerWaalsContact CD2-O 3.27Å; L43-H47 WeakPolarHBondContact CD2-O 3.43Å; S44-H47 WeakPolarHBondContact O-CA 3.36Å; S44-H47 PolarHBondContact O-N 2.98Å; S44-H47 PolarHBondContact OG-ND1 3.42Å; S45-H47 PolarHBondContact O-N 3.37Å; S45-H47 VanDerWaalsContact O-N 3.12Å; H47-T49 PolarHBondContact O-N 2.79Å; H47-Y50 HydrophobicContact CB-CD1 4.44Å; H47-Y50 HydrophobicContact CB-CD2 3.77Å; H47-Y50 HydrophobicContact CB-CE2 4.02Å; H47-Y50 HydrophobicContact CB-CG 4.05Å; H47-Y50 AromaticContact CD2-CE2 3.35Å; H47-Y50 WeakPolarHBondContact CD2-CE2 3.47Å; H47-Y50 AromaticContact CD2-CZ 3.39Å; H47-Y50 PolarHBondContact CD2-OH 2.67Å; H47-Y50 AromaticContact CG-CE2 3.91Å; H47-Y50 WeakPolarHBondContact O-CB 3.4Å; H47-Y50 PolarHBondContact O-N 2.81Å
48S93.3Very high95.9Very high42 Ų4247.3 Ų47.329%0.29425%0.245SC..THydrogen-bonded Turntrans-59-13.4-176.456.70000115S45 R94S45-S48 VanDerWaalsContact O-CB 3.3Å; S45-S48 WeakPolarHBondContact O-CB 2.82Å; S45-S48 PolarHBondContact O-N 3.49Å; S45-S48 VanDerWaalsContact O-N 3.13Å; S45-S48 PolarHBondContact O-OG 2.74Å; S48-R94 PolarHBondContact O-NH2 2.7Å
49T93.9Very high95.7Very high93 Ų9347.8 Ų47.857%0.57126%0.26SS*.THydrogen-bonded Turntrans-88.6-11.2176.658.30000113.8H47 S71H47-T49 PolarHBondContact O-N 2.79Å; T49-S71 WeakPolarHBondContact O-CB 3.23Å; T49-S71 PolarHBondContact O-OG 3.03Å
50Y94.6Very high95.6Very high83 Ų8351.2 Ų51.233%0.32530%0.3SS..  trans-69.3153.6-171.2-74.19.7000112.8P21 H47 R94 E113P21-Y50 HydrophobicContact CB-CD2 4.21Å; P21-Y50 HydrophobicContact CB-CE2 4.26Å; P21-Y50 HydrophobicContact CG-CD2 4.46Å; P21-Y50 HydrophobicContact CG-CE2 4.23Å; H47-Y50 HydrophobicContact CB-CD1 4.44Å; H47-Y50 HydrophobicContact CB-CD2 3.77Å; H47-Y50 HydrophobicContact CB-CE2 4.02Å; H47-Y50 HydrophobicContact CB-CG 4.05Å; H47-Y50 AromaticContact CD2-CE2 3.35Å; H47-Y50 WeakPolarHBondContact CD2-CE2 3.47Å; H47-Y50 AromaticContact CD2-CZ 3.39Å; H47-Y50 PolarHBondContact CD2-OH 2.67Å; H47-Y50 AromaticContact CG-CE2 3.91Å; H47-Y50 WeakPolarHBondContact O-CB 3.4Å; H47-Y50 PolarHBondContact O-N 2.81Å; Y50-R94 PolarHBondContact O-NE 3.5Å; Y50-R94 PolarHBondContact O-NH2 2.94Å; Y50-E113 HydrophobicContact CD2-CG 3.69Å; Y50-E113 HydrophobicContact CE2-CG 4.42Å; Y50-E113 HydrophobicContact CG-CG 4.37Å
51T96.1Very high95.4Very high36 Ų3657.6 Ų57.622%0.22132%0.321CS..  trans-86.9135.7175.1-62.30000109K68 K70 S114T51-K68 HydrophobicContact CG2-CB 4.02Å; T51-K70 HydrophobicContact CG2-CG 4.24Å; T51-S114 PolarHBondContact O-N 2.95Å
52I97.3Very high95.2Very high0 Ų062.2 Ų62.20%035%0.353CS..EExtended strand (participates in β ladder)trans-109.8142.1175.9-68.6-59.9000110.1L23 L43 K68 V69 R94 C111 G112L23-I52 HydrophobicContact CD1-CD1 4.03Å; L23-I52 HydrophobicContact CD2-CD1 3.58Å; L23-I52 HydrophobicContact CG-CD1 4.49Å; L43-I52 HydrophobicContact CD1-CD1 4.17Å; L43-I52 HydrophobicContact CD1-CG1 3.74Å; L43-I52 HydrophobicContact CD2-CD1 3.84Å; L43-I52 HydrophobicContact CD2-CG1 4.1Å; L43-I52 HydrophobicContact CG-CD1 4.05Å; L43-I52 HydrophobicContact CG-CG1 4.18Å; I52-K68 CarbonylContact O-C 3.54Å; I52-K68 VanDerWaalsContact O-CA 3.29Å; I52-K68 WeakPolarHBondContact O-CA 3.3Å; I52-V69 PolarHBondContact N-O 3.08Å; I52-V69 PolarHBondContact O-N 2.82Å; I52-R94 HydrophobicContact CB-CB 4.02Å; I52-R94 HydrophobicContact CB-CG 3.78Å; I52-R94 HydrophobicContact CG1-CB 4.09Å; I52-R94 HydrophobicContact CG1-CG 3.53Å; I52-R94 HydrophobicContact CG2-CB 4.31Å; I52-C111 HydrophobicContact CG2-CB 3.63Å; I52-G112 CarbonylContact C-O 3.58Å; I52-G112 VanDerWaalsContact CA-O 3.3Å; I52-G112 WeakPolarHBondContact CA-O 3.45Å; I52-G112 WeakPolarHBondContact CD1-O 3.43Å
53E97.9Very high95.1Very high10 Ų1063.1 Ų63.15%0.04736%0.36CS..EExtended strand (participates in β ladder)trans-108140.8170.5-66.6175.9176.500110Y55 Y65 M67 K68 C111 G112 S114E53-Y55 HydrophobicContact CB-CD2 4.37Å; E53-Y55 HydrophobicContact CB-CE2 3.55Å; E53-Y55 PolarHBondContact OE2-OH 3.16Å; E53-Y65 HydrophobicContact CB-CE2 4.06Å; E53-Y65 HydrophobicContact CG-CE2 3.93Å; E53-M67 CarbonylContact C-O 3.51Å; E53-M67 WeakPolarHBondContact CA-O 3.4Å; E53-K68 HydrophobicContact CG-CB 4.06Å; E53-C111 CarbonylContact O-C 3.57Å; E53-C111 VanDerWaalsContact O-CA 3.28Å; E53-C111 WeakPolarHBondContact O-CA 3.35Å; E53-G112 PolarHBondContact N-O 2.91Å; E53-G112 PolarHBondContact O-N 3.1Å; E53-S114 VanDerWaalsContact OE1-CB 3.29Å; E53-S114 WeakPolarHBondContact OE1-CB 3.42Å; E53-S114 PolarHBondContact OE1-OG 2.97Å
54W98.2Very high95.1Very high0 Ų067.1 Ų67.10%038%0.378CS..EExtended strand (participates in β ladder)trans-107.3136.3176.6-73.694.4000110.2L39 C41 I66 M67 L96 C111L39-W54 HydrophobicContact CB-CH2 3.82Å; L39-W54 HydrophobicContact CB-CZ3 4.01Å; L39-W54 HydrophobicContact CD1-CZ3 4.26Å; C41-W54 HydrophobicContact CB-CH2 3.75Å; C41-W54 HydrophobicContact CB-CZ2 3.67Å; W54-I66 HydrophobicContact CB-CB 4.16Å; W54-I66 HydrophobicContact CB-CD1 4.31Å; W54-I66 WeakPolarHBondContact O-CB 3.48Å; W54-I66 PolarHBondContact O-N 2.92Å; W54-M67 HydrophobicContact CB-CG 4.31Å; W54-M67 PolarHBondContact N-O 3.35Å; W54-L96 HydrophobicContact CB-CD2 4.06Å; W54-L96 HydrophobicContact CD2-CB 3.68Å; W54-L96 HydrophobicContact CD2-CD2 3.92Å; W54-L96 HydrophobicContact CD2-CG 4.38Å; W54-L96 HydrophobicContact CE3-CB 4.11Å; W54-L96 HydrophobicContact CE3-CD2 3.93Å; W54-L96 HydrophobicContact CG-CB 4.06Å; W54-L96 HydrophobicContact CG-CD1 4.49Å; W54-L96 HydrophobicContact CG-CD2 3.99Å; W54-L96 HydrophobicContact CG-CG 4.43Å; W54-L96 HydrophobicContact CH2-CB 4.31Å; W54-L96 HydrophobicContact CZ2-CB 3.91Å; W54-L96 HydrophobicContact CZ3-CB 4.4Å; W54-C111 HydrophobicContact CD2-CB 4.38Å; W54-C111 HydrophobicContact CE3-CB 4.22Å; W54-C111 HydrophobicContact CH2-CB 4.32Å; W54-C111 HydrophobicContact CZ2-CB 4.46Å; W54-C111 HydrophobicContact CZ3-CB 4.19Å
55Y97.5Very high95.2Very high59 Ų5968.9 Ų68.923%0.23138%0.381CS..EExtended strand (participates in β ladder)trans-125.3138.4178.9-65.7-92.2000110.2E53 P63 Q64 Y65 Y109 H110E53-Y55 HydrophobicContact CB-CD2 4.37Å; E53-Y55 HydrophobicContact CB-CE2 3.55Å; E53-Y55 PolarHBondContact OE2-OH 3.16Å; Y55-P63 HydrophobicContact CD1-CB 4.33Å; Y55-Q64 CarbonylContact C-O 3.57Å; Y55-Q64 VanDerWaalsContact CA-O 3.26Å; Y55-Q64 WeakPolarHBondContact CA-O 3.2Å; Y55-Y65 AromaticContact CE1-CD2 3.98Å; Y55-Y65 HydrophobicContact CE1-CD2 3.98Å; Y55-Y65 AromaticContact CZ-CD2 3.97Å; Y55-Y109 VanDerWaalsContact O-CA 3.32Å; Y55-Y109 WeakPolarHBondContact O-CA 3.39Å; Y55-H110 PolarHBondContact N-O 2.82Å; Y55-H110 PolarHBondContact O-N 2.87Å
56Q96.9Very high95.4Very high9 Ų964.6 Ų64.64%0.04235%0.35CS..EExtended strand (participates in β ladder)trans-103.2129.1171.8-167.5-177.746.500109.2P63 Q64 I66 A107 Y109Q56-P63 CarbonylContact O-C 3.6Å; Q56-P63 WeakPolarHBondContact O-CA 3.42Å; Q56-Q64 PolarHBondContact N-O 3.02Å; Q56-Q64 PolarHBondContact O-N 3.1Å; Q56-I66 HydrophobicContact CB-CD1 3.76Å; Q56-I66 HydrophobicContact CB-CG1 3.92Å; Q56-A107 HydrophobicContact CG-CB 3.45Å; Q56-A107 VanDerWaalsContact CG-CB 3.45Å; Q56-Y109 HydrophobicContact CB-CD1 4.46Å; Q56-Y109 HydrophobicContact CB-CE1 4.18Å; Q56-Y109 HydrophobicContact CG-CD1 4.44Å; Q56-Y109 HydrophobicContact CG-CE1 3.9Å; Q56-Y109 PolarHBondContact NE2-OH 3.38Å
57Q96.2Very high95.7Very high58 Ų5856.6 Ų56.627%0.27131%0.313SS..EExtended strand (participates in β ladder)trans-122.6112.9173.6-174.217413.300110.4R61 P63 A107 E108 H110Q57-R61 PolarHBondContact NE2-O 2.87Å; Q57-P63 HydrophobicContact CB-CG 4.49Å; Q57-P63 HydrophobicContact CG-CG 4.44Å; Q57-A107 WeakPolarHBondContact O-CB 3.47Å; Q57-E108 HydrophobicContact CB-CB 4.28Å; Q57-E108 PolarHBondContact N-O 3.34Å; Q57-E108 PolarHBondContact O-N 2.84Å; Q57-H110 PolarHBondContact OE1-NE2 3.41Å
58R94.8Very high96Very high69 Ų6958.7 Ų58.726%0.2632%0.322SS..  trans-87.7154.4172.8-68.6-177.8177.7119.6-7.8110.4G60 R61 D104 A107R58-G60 PolarHBondContact O-N 2.62Å; R58-R61 HydrophobicContact CB-CB 4.37Å; R58-R61 HydrophobicContact CB-CG 4.41Å; R58-R61 PolarHBondContact O-N 3.41Å; R58-D104 PolarHBondContact NE-O 3.46Å; R58-D104 PolarHBondContact NH2-O 3.45Å; R58-A107 HydrophobicContact CG-CB 4.1Å
59P94.2Very high96.2Very high124 Ų12456.7 Ų56.781%0.80531%0.308SS*.THydrogen-bonded Turntrans-51125.3177.6-27.835.3000112.3R61P59-R61 VanDerWaalsContact C-N 3.27Å; P59-R61 PolarHBondContact O-N 2.89Å
60G94.5Very high96.4Very high94 Ų9456.6 Ų56.697%0.96930%0.3SS*.THydrogen-bonded Turntrans72.510.6179.400000115.7R58R58-G60 PolarHBondContact O-N 2.62Å
61R94.5Very high96.5Very high165 Ų16555.1 Ų55.162%0.62330%0.302SS*.SBendtrans-114.9155.3175.9-63.4-166.9173.7-172.4-0.1111.6Q57 R58 P59Q57-R61 PolarHBondContact NE2-O 2.87Å; R58-R61 HydrophobicContact CB-CB 4.37Å; R58-R61 HydrophobicContact CB-CG 4.41Å; R58-R61 PolarHBondContact O-N 3.41Å; P59-R61 VanDerWaalsContact C-N 3.27Å; P59-R61 PolarHBondContact O-N 2.89Å
62S94.7Very high96.5Very high97 Ų9759.1 Ų59.168%0.67832%0.322SS*.  trans-67.4152.7168.255.90000110.5Q64S62-Q64 PolarHBondContact O-N 2.77Å
63P95.6Very high96.5Very high69 Ų6960.1 Ų60.145%0.44833%0.332SS..  trans-53.5133.2170.2-25.434.7000111.7Y55 Q56 Q57Y55-P63 HydrophobicContact CD1-CB 4.33Å; Q56-P63 CarbonylContact O-C 3.6Å; Q56-P63 WeakPolarHBondContact O-CA 3.42Å; Q57-P63 HydrophobicContact CB-CG 4.49Å; Q57-P63 HydrophobicContact CG-CG 4.44Å
64Q96.1Very high96.4Very high88 Ų8862 Ų6241%0.41135%0.346SS..EExtended strand (participates in β ladder)trans-107.5130.3174.5179.7177.720.400109.1Y55 Q56 S62 I66Y55-Q64 CarbonylContact C-O 3.57Å; Y55-Q64 VanDerWaalsContact CA-O 3.26Å; Y55-Q64 WeakPolarHBondContact CA-O 3.2Å; Q56-Q64 PolarHBondContact N-O 3.02Å; Q56-Q64 PolarHBondContact O-N 3.1Å; S62-Q64 PolarHBondContact O-N 2.77Å; Q64-I66 PolarHBondContact O-N 2.92Å
65Y97.1Very high96.4Very high71 Ų7165.2 Ų65.228%0.27836%0.361SS..EExtended strand (participates in β ladder)trans-63.8131.8173.8177.7-98.8000111.6E53 Y55 M67 K68E53-Y65 HydrophobicContact CB-CE2 4.06Å; E53-Y65 HydrophobicContact CG-CE2 3.93Å; Y55-Y65 AromaticContact CE1-CD2 3.98Å; Y55-Y65 HydrophobicContact CE1-CD2 3.98Å; Y55-Y65 AromaticContact CZ-CD2 3.97Å; Y65-M67 VanDerWaalsContact CZ-C 3.47Å; Y65-M67 VanDerWaalsContact OH-C 3.29Å; Y65-K68 WeakPolarHBondContact OH-CB 3.46Å; Y65-K68 WeakPolarHBondContact OH-CG 3.46Å; Y65-K68 PolarHBondContact OH-N 2.79Å
66I97.5Very high96.4Very high1 Ų164.6 Ų64.61%0.00537%0.365CS..EExtended strand (participates in β ladder)trans-102.3-58.3176.3-54.8178000110.3W54 Q56 Q64 K77 G78 I81 F85 L96 Y109W54-I66 HydrophobicContact CB-CB 4.16Å; W54-I66 HydrophobicContact CB-CD1 4.31Å; W54-I66 WeakPolarHBondContact O-CB 3.48Å; W54-I66 PolarHBondContact O-N 2.92Å; Q56-I66 HydrophobicContact CB-CD1 3.76Å; Q56-I66 HydrophobicContact CB-CG1 3.92Å; Q64-I66 PolarHBondContact O-N 2.92Å; I66-K77 CarbonylContact O-C 3.48Å; I66-K77 WeakPolarHBondContact O-CA 3.43Å; I66-G78 PolarHBondContact O-N 2.71Å; I66-I81 HydrophobicContact CB-CD1 4.49Å; I66-I81 HydrophobicContact CG2-CD1 4.38Å; I66-I81 HydrophobicContact CG2-CG2 3.87Å; I66-I81 WeakPolarHBondContact O-CG1 3.42Å; I66-F85 HydrophobicContact CD1-CE1 4.31Å; I66-F85 HydrophobicContact CG2-CD1 3.58Å; I66-F85 HydrophobicContact CG2-CE1 4.06Å; I66-F85 HydrophobicContact CG2-CG 4.45Å; I66-L96 HydrophobicContact CD1-CD2 3.78Å; I66-L96 HydrophobicContact CG2-CD1 4.27Å; I66-Y109 HydrophobicContact CD1-CD1 3.59Å; I66-Y109 HydrophobicContact CD1-CE1 3.54Å
67M97.6Very high96.4Very high0 Ų067.3 Ų67.30%038%0.377CS..EExtended strand (participates in β ladder)trans-170.1160.8-17463.8-164.9-52.200112.6E53 W54 Y65 V69 H75 S76 K77 L96E53-M67 CarbonylContact C-O 3.51Å; E53-M67 WeakPolarHBondContact CA-O 3.4Å; W54-M67 HydrophobicContact CB-CG 4.31Å; W54-M67 PolarHBondContact N-O 3.35Å; Y65-M67 VanDerWaalsContact CZ-C 3.47Å; Y65-M67 VanDerWaalsContact OH-C 3.29Å; M67-V69 HydrophobicContact CE-CG2 4.36Å; M67-V69 HydrophobicContact CG-CG2 4.18Å; M67-H75 HydrophobicContact CE-CB 3.54Å; M67-H75 WeakPolarHBondContact CE-CD2 3.17Å; M67-S76 WeakPolarHBondContact CA-O 3.17Å; M67-S76 WeakPolarHBondContact CB-O 3.18Å; M67-K77 HydrophobicContact CE-CG 4.36Å; M67-L96 HydrophobicContact CG-CD1 4.05Å; M67-L96 HydrophobicContact SD-CD1 3.2Å; M67-L96 WeakPolarHBondContact SD-CD1 3.45Å
68K97.4Very high96.4Very high64 Ų6465.3 Ų65.328%0.27837%0.371SS..EExtended strand (participates in β ladder)trans-104.1142.6164.963-175.9178.8-172.40110.7T51 I52 E53 Y65 H75 S76T51-K68 HydrophobicContact CG2-CB 4.02Å; I52-K68 CarbonylContact O-C 3.54Å; I52-K68 VanDerWaalsContact O-CA 3.29Å; I52-K68 WeakPolarHBondContact O-CA 3.3Å; E53-K68 HydrophobicContact CG-CB 4.06Å; Y65-K68 WeakPolarHBondContact OH-CB 3.46Å; Y65-K68 WeakPolarHBondContact OH-CG 3.46Å; Y65-K68 PolarHBondContact OH-N 2.79Å; K68-H75 WeakPolarHBondContact O-CA 3.47Å; K68-H75 WeakPolarHBondContact O-CB 2.96Å; K68-S76 WeakPolarHBondContact CE-OG 3.34Å; K68-S76 WeakPolarHBondContact CG-OG 3.46Å; K68-S76 PolarHBondContact N-O 3.35Å; K68-S76 PolarHBondContact O-N 2.97Å; K68-S76 VanDerWaalsContact O-N 3.1Å
69V98Very high96.4Very high0 Ų069.7 Ų69.70%040%0.4CS..EExtended strand (participates in β ladder)trans-129.6119.2179.1-171.30000108.9I52 M67 H75 S88I52-V69 PolarHBondContact N-O 3.08Å; I52-V69 PolarHBondContact O-N 2.82Å; M67-V69 HydrophobicContact CE-CG2 4.36Å; M67-V69 HydrophobicContact CG-CG2 4.18Å; V69-H75 HydrophobicContact CG2-CB 4.16Å; V69-S88 WeakPolarHBondContact CG1-O 3.29Å
70K97.4Very high96.5Very high91 Ų9167.6 Ų67.640%0.39640%0.401SS..  trans-85167.3178.9-60.9-168.5-169.3172.60111.4T51 D72 G73 S74 S89T51-K70 HydrophobicContact CG2-CG 4.24Å; K70-D72 VanDerWaalsContact C-N 3.27Å; K70-D72 WeakPolarHBondContact CB-OD1 3.33Å; K70-D72 PolarHBondContact O-N 3.33Å; K70-G73 PolarHBondContact O-N 3.47Å; K70-S74 WeakPolarHBondContact CD-OG 3.11Å; K70-S74 PolarHBondContact N-O 3.19Å; K70-S89 WeakPolarHBondContact O-CB 3.35Å
71S96.7Very high96.5Very high53 Ų5364.1 Ų64.137%0.37136%0.36SS..THydrogen-bonded Turntrans-60.1-32.2177.242.90000114.4T49 G73 S89 R94T49-S71 WeakPolarHBondContact O-CB 3.23Å; T49-S71 PolarHBondContact O-OG 3.03Å; S71-G73 PolarHBondContact O-N 2.82Å; S71-S89 WeakPolarHBondContact O-CB 3.29Å; S71-S89 PolarHBondContact O-OG 2.82Å; S71-R94 VanDerWaalsContact CA-CZ 3.47Å; S71-R94 VanDerWaalsContact CA-NH2 3.32Å; S71-R94 VanDerWaalsContact CB-NH2 3.3Å
72D96.7Very high96.6Very high120 Ų12058.6 Ų58.664%0.64235%0.346SS*.THydrogen-bonded Turntrans-75.8-2.7174.7673.4000114.1K70 S74K70-D72 VanDerWaalsContact C-N 3.27Å; K70-D72 WeakPolarHBondContact CB-OD1 3.33Å; K70-D72 PolarHBondContact O-N 3.33Å; D72-S74 VanDerWaalsContact C-N 3.31Å; D72-S74 VanDerWaalsContact OD1-CB 3.23Å; D72-S74 WeakPolarHBondContact OD1-CB 3.15Å; D72-S74 PolarHBondContact OD1-N 2.82Å; D72-S74 PolarHBondContact OD1-OG 2.92Å; D72-S74 PolarHBondContact OD2-OG 3.08Å
73G96.6Very high96.7Very high20 Ų2060.3 Ų60.321%0.20635%0.347CS..SBendtrans85.6-5.5-178.600000114.7K70 S71K70-G73 PolarHBondContact O-N 3.47Å; S71-G73 PolarHBondContact O-N 2.82Å
74S97.4Very high96.7Very high49 Ų4959 Ų5934%0.34333%0.333SS..  trans-65.7147.6170.669.60000110.7K70 D72K70-S74 WeakPolarHBondContact CD-OG 3.11Å; K70-S74 PolarHBondContact N-O 3.19Å; D72-S74 VanDerWaalsContact C-N 3.31Å; D72-S74 VanDerWaalsContact OD1-CB 3.23Å; D72-S74 WeakPolarHBondContact OD1-CB 3.15Å; D72-S74 PolarHBondContact OD1-N 2.82Å; D72-S74 PolarHBondContact OD1-OG 2.92Å; D72-S74 PolarHBondContact OD2-OG 3.08Å
75H97Very high96.8Very high68 Ų6855 Ų5532%0.31531%0.314SS..EExtended strand (participates in β ladder)trans-147.4159.5-176.564-99.2000112.6M67 K68 V69 G87M67-H75 HydrophobicContact CE-CB 3.54Å; M67-H75 WeakPolarHBondContact CE-CD2 3.17Å; K68-H75 WeakPolarHBondContact O-CA 3.47Å; K68-H75 WeakPolarHBondContact O-CB 2.96Å; V69-H75 HydrophobicContact CG2-CB 4.16Å; H75-G87 PolarHBondContact CE1-N 2.94Å; H75-G87 PolarHBondContact CE1-O 2.78Å; H75-G87 PolarHBondContact ND1-N 3.06Å; H75-G87 PolarHBondContact ND1-O 2.85Å
76S97Very high96.8Very high47 Ų4756.5 Ų56.533%0.32933%0.325SS..EExtended strand (participates in β ladder)trans-136.3135.7168.465.30000110.4M67 K68M67-S76 WeakPolarHBondContact CA-O 3.17Å; M67-S76 WeakPolarHBondContact CB-O 3.18Å; K68-S76 WeakPolarHBondContact CE-OG 3.34Å; K68-S76 WeakPolarHBondContact CG-OG 3.46Å; K68-S76 PolarHBondContact N-O 3.35Å; K68-S76 PolarHBondContact O-N 2.97Å; K68-S76 VanDerWaalsContact O-N 3.1Å
77K96.9Very high96.8Very high66 Ų6656.8 Ų56.829%0.28733%0.328SS..EExtended strand (participates in β ladder)trans-82.9151.3179.1-66.6166.9179.91470110.9I66 M67 I81 D83 F85I66-K77 CarbonylContact O-C 3.48Å; I66-K77 WeakPolarHBondContact O-CA 3.43Å; M67-K77 HydrophobicContact CE-CG 4.36Å; K77-I81 HydrophobicContact CB-CB 4.2Å; K77-I81 HydrophobicContact CB-CG2 4.37Å; K77-I81 HydrophobicContact CD-CG2 4.48Å; K77-I81 HydrophobicContact CG-CG2 4.29Å; K77-D83 PolarHBondContact NZ-O 2.74Å; K77-D83 IonicContact NZ-OD1 3.39Å; K77-D83 PolarHBondContact NZ-OD1 3.34Å; K77-F85 WeakPolarHBondContact CE-O 3.49Å; K77-F85 PolarHBondContact NZ-O 3.2Å
78G96.5Very high96.9Very high15 Ų1558.9 Ų58.916%0.15534%0.343CS..PPolyproline II helixtrans-72.6168.8164.100000111.9I66 G80 I81I66-G78 PolarHBondContact O-N 2.71Å; G78-G80 PolarHBondContact O-N 2.88Å; G78-I81 WeakPolarHBondContact O-CB 3.26Å; G78-I81 WeakPolarHBondContact O-CG1 3.38Å; G78-I81 PolarHBondContact O-N 2.91Å
79D95.6Very high96.9Very high162 Ų16257.2 Ų57.287%0.86634%0.34SS*.THydrogen-bonded Turntrans-64.3135-179.5-65.7-28000111.8I81D79-I81 PolarHBondContact O-N 3.25Å
80G95.4Very high96.9Very high80 Ų8060.7 Ų60.783%0.82536%0.364SS*.THydrogen-bonded Turntrans75.72.6178.600000115.2G78 P82G78-G80 PolarHBondContact O-N 2.88Å; G80-P82 WeakPolarHBondContact O-CD 3.39Å
81I95.8Very high96.8Very high21 Ų2159 Ų5911%0.10837%0.372CS..  trans-76.1122.5177.4-60.4-62.7000109.9I66 K77 G78 D79 F85I66-I81 HydrophobicContact CB-CD1 4.49Å; I66-I81 HydrophobicContact CG2-CD1 4.38Å; I66-I81 HydrophobicContact CG2-CG2 3.87Å; I66-I81 WeakPolarHBondContact O-CG1 3.42Å; K77-I81 HydrophobicContact CB-CB 4.2Å; K77-I81 HydrophobicContact CB-CG2 4.37Å; K77-I81 HydrophobicContact CD-CG2 4.48Å; K77-I81 HydrophobicContact CG-CG2 4.29Å; G78-I81 WeakPolarHBondContact O-CB 3.26Å; G78-I81 WeakPolarHBondContact O-CG1 3.38Å; G78-I81 PolarHBondContact O-N 2.91Å; D79-I81 PolarHBondContact O-N 3.25Å; I81-F85 HydrophobicContact CG2-CB 3.94Å; I81-F85 HydrophobicContact CG2-CD1 4.21Å; I81-F85 HydrophobicContact CG2-CD2 4.23Å; I81-F85 HydrophobicContact CG2-CG 3.89Å
82P95.9Very high96.8Very high49 Ų4957.6 Ų57.632%0.31836%0.364SS..  trans-63.7151.2-174.7-25.436.4000113.7G80 R84 F85G80-P82 WeakPolarHBondContact O-CD 3.39Å; P82-R84 HydrophobicContact CB-CG 4.22Å; P82-R84 VanDerWaalsContact CB-NH1 3.26Å; P82-R84 VanDerWaalsContact CG-NH1 3.3Å; P82-R84 PolarHBondContact O-N 3.34Å; P82-F85 HydrophobicContact CB-CD2 4.28Å; P82-F85 HydrophobicContact CB-CE2 4.47Å; P82-F85 HydrophobicContact CG-CE2 4.32Å; P82-F85 WeakPolarHBondContact O-CD2 3.21Å; P82-F85 PolarHBondContact O-N 2.97Å; P82-F85 VanDerWaalsContact O-N 3.1Å
83D96Very high96.9Very high133 Ų13353.7 Ų53.771%0.71134%0.343SS*.THydrogen-bonded Turntrans-63-18.9-177.3-81.3-34.8000115.3K77 F85K77-D83 PolarHBondContact NZ-O 2.74Å; K77-D83 IonicContact NZ-OD1 3.39Å; K77-D83 PolarHBondContact NZ-OD1 3.34Å; D83-F85 PolarHBondContact O-N 2.7Å; D83-F85 VanDerWaalsContact O-N 3.16Å
84R97.2Very high96.9Very high40 Ų4052.7 Ų52.715%0.15133%0.333CS..THydrogen-bonded Turntrans-60.8-21.1175.979.5178172.2-89.41.6113.5P82 F98 S99 D105P82-R84 HydrophobicContact CB-CG 4.22Å; P82-R84 VanDerWaalsContact CB-NH1 3.26Å; P82-R84 VanDerWaalsContact CG-NH1 3.3Å; P82-R84 PolarHBondContact O-N 3.34Å; R84-F98 WeakPolarHBondContact O-CA 3.49Å; R84-S99 WeakPolarHBondContact CA-OG 3.29Å; R84-S99 VanDerWaalsContact CB-O 3.29Å; R84-S99 WeakPolarHBondContact CB-O 3.32Å; R84-S99 WeakPolarHBondContact CD-O 3.28Å; R84-S99 PolarHBondContact O-N 2.98Å; R84-S99 PolarHBondContact O-OG 3.13Å; R84-D105 IonicContact CZ-OD1 3.49Å; R84-D105 IonicContact CZ-OD2 2.92Å; R84-D105 IonicContact NE-OD1 3.02Å; R84-D105 IonicContact NE-OD2 2.66Å; R84-D105 PolarHBondContact NE-OD2 2.76Å; R84-D105 VanDerWaalsContact NH2-CG 3.31Å; R84-D105 IonicContact NH2-OD1 3.21Å; R84-D105 PolarHBondContact NH2-OD1 2.84Å; R84-D105 IonicContact NH2-OD2 3.56Å; R84-D105 PolarHBondContact NH2-OD2 2.81Å
85F97.2Very high97Very high4 Ų451.7 Ų51.72%0.01832%0.322CS..EExtended strand (participates in β ladder)trans-82.5133.2176.6-70.8-117.8000110.3I66 K77 I81 P82 D83 L96 T97 F98 Y109I66-F85 HydrophobicContact CD1-CE1 4.31Å; I66-F85 HydrophobicContact CG2-CD1 3.58Å; I66-F85 HydrophobicContact CG2-CE1 4.06Å; I66-F85 HydrophobicContact CG2-CG 4.45Å; K77-F85 WeakPolarHBondContact CE-O 3.49Å; K77-F85 PolarHBondContact NZ-O 3.2Å; I81-F85 HydrophobicContact CG2-CB 3.94Å; I81-F85 HydrophobicContact CG2-CD1 4.21Å; I81-F85 HydrophobicContact CG2-CD2 4.23Å; I81-F85 HydrophobicContact CG2-CG 3.89Å; P82-F85 HydrophobicContact CB-CD2 4.28Å; P82-F85 HydrophobicContact CB-CE2 4.47Å; P82-F85 HydrophobicContact CG-CE2 4.32Å; P82-F85 WeakPolarHBondContact O-CD2 3.21Å; P82-F85 PolarHBondContact O-N 2.97Å; P82-F85 VanDerWaalsContact O-N 3.1Å; D83-F85 PolarHBondContact O-N 2.7Å; D83-F85 VanDerWaalsContact O-N 3.16Å; F85-L96 HydrophobicContact CD1-CD1 4.2Å; F85-T97 CarbonylContact C-O 3.48Å; F85-T97 WeakPolarHBondContact CA-O 3.49Å; F85-F98 AromaticContact CD1-CD1 3.41Å; F85-F98 HydrophobicContact CD1-CD1 3.41Å; F85-F98 VanDerWaalsContact CD1-CD1 3.41Å; F85-F98 AromaticContact CD1-CE1 3.79Å; F85-F98 HydrophobicContact CD1-CE1 3.79Å; F85-F98 HydrophobicContact CD2-CD1 4.44Å; F85-F98 AromaticContact CE1-CD1 3.28Å; F85-F98 HydrophobicContact CE1-CD1 3.28Å; F85-F98 AromaticContact CE1-CE1 3.5Å; F85-F98 HydrophobicContact CE1-CE1 3.5Å; F85-F98 VanDerWaalsContact CE1-CE1 3.5Å; F85-F98 HydrophobicContact CE2-CD1 4.31Å; F85-F98 HydrophobicContact CG-CD1 4.01Å; F85-F98 AromaticContact CZ-CD1 3.74Å; F85-F98 HydrophobicContact CZ-CD1 3.74Å; F85-F98 HydrophobicContact CZ-CE1 4.25Å; F85-Y109 HydrophobicContact CE1-CE1 4.46Å
86M97.6Very high97.1Very high103 Ų10348.5 Ų48.551%0.50731%0.307SS..EExtended strand (participates in β ladder)trans-142139.5-179.1-67.7-170.97000111.3T97M86-T97 PolarHBondContact N-O 2.64Å; M86-T97 PolarHBondContact O-N 3.39Å
87G97.9Very high97.1Very high7 Ų748 Ų487%0.07230%0.302CS..EExtended strand (participates in β ladder)trans-97.7143.9173.600000111.1H75 Y95H75-G87 PolarHBondContact CE1-N 2.94Å; H75-G87 PolarHBondContact CE1-O 2.78Å; H75-G87 PolarHBondContact ND1-N 3.06Å; H75-G87 PolarHBondContact ND1-O 2.85Å; G87-Y95 WeakPolarHBondContact CA-O 3.43Å
88S98.2Very high97Very high45 Ų4545 Ų4532%0.31529%0.289SS..EExtended strand (participates in β ladder)trans-149.7167.1169.163.80000110.8V69 Y95V69-S88 WeakPolarHBondContact CG1-O 3.29Å; S88-Y95 PolarHBondContact N-O 2.79Å; S88-Y95 VanDerWaalsContact N-O 3.08Å; S88-Y95 PolarHBondContact O-N 2.95Å; S88-Y95 WeakPolarHBondContact OG-CB 3.36Å
89S98.1Very high97Very high29 Ų2946.7 Ų46.720%0.20330%0.299CS..EExtended strand (participates in β ladder)trans-139.2147.9-174.3176.70000110.8K70 S71 D93 R94K70-S89 WeakPolarHBondContact O-CB 3.35Å; S71-S89 WeakPolarHBondContact O-CB 3.29Å; S71-S89 PolarHBondContact O-OG 2.82Å; S89-D93 WeakPolarHBondContact CA-O 3.48Å; S89-D93 PolarHBondContact OG-O 2.82Å; S89-R94 PolarHBondContact OG-NH1 2.03Å
90S97.2Very high97Very high73 Ų7343.3 Ų43.351%0.5128%0.28SS..EExtended strand (participates in β ladder)trans-149.8109168.7178.60000110A92 D93S90-A92 PolarHBondContact O-N 2.91Å; S90-D93 PolarHBondContact N-O 3.23Å; S90-D93 VanDerWaalsContact N-O 3.08Å; S90-D93 WeakPolarHBondContact O-CB 3.32Å; S90-D93 PolarHBondContact O-N 2.85Å
91G96.3Very high97.1Very high55 Ų5540.6 Ų40.657%0.56725%0.247SC*.THydrogen-bonded Turntrans57.5-120.8-177.100000111.8D93 R94G91-D93 VanDerWaalsContact C-N 3.29Å; G91-R94 PolarHBondContact O-NH1 3.42Å
92A96.7Very high97.1Very high23 Ų2343.2 Ų43.219%0.1926%0.259CS..THydrogen-bonded Turntrans-83.3-1.5177.400000113.8L43 S90L43-A92 HydrophobicContact CB-CB 4.5Å; L43-A92 WeakPolarHBondContact CB-O 3.36Å; L43-A92 WeakPolarHBondContact CD1-O 3.48Å; L43-A92 PolarHBondContact N-O 2.65Å; L43-A92 WeakPolarHBondContact O-CB 3.3Å; S90-A92 PolarHBondContact O-N 2.91Å
93D98Very high97Very high38 Ų3844.6 Ų44.620%0.20327%0.27CS..EExtended strand (participates in β ladder)trans-93.2142.7178.8-67.7-19.2000111.9T40 C41 T42 S89 S90 G91 Y95T40-D93 HydrophobicContact CG2-CB 4.25Å; C41-D93 WeakPolarHBondContact O-CA 2.99Å; T42-D93 WeakPolarHBondContact CB-OD1 3.49Å; T42-D93 WeakPolarHBondContact CG2-OD1 2.99Å; T42-D93 PolarHBondContact OG1-OD1 2.9Å; S89-D93 WeakPolarHBondContact CA-O 3.48Å; S89-D93 PolarHBondContact OG-O 2.82Å; S90-D93 PolarHBondContact N-O 3.23Å; S90-D93 VanDerWaalsContact N-O 3.08Å; S90-D93 WeakPolarHBondContact O-CB 3.32Å; S90-D93 PolarHBondContact O-N 2.85Å; G91-D93 VanDerWaalsContact C-N 3.29Å; D93-Y95 HydrophobicContact CB-CE1 3.75Å; D93-Y95 HydrophobicContact CB-CE2 3.95Å; D93-Y95 VanDerWaalsContact CB-OH 3.28Å; D93-Y95 WeakPolarHBondContact CB-OH 3.33Å; D93-Y95 PolarHBondContact OD2-OH 2.97Å
94R97.9Very high96.9Very high0 Ų043 Ų430%026%0.261CS..EExtended strand (participates in β ladder)trans-119.5134.3165-60.4-67-179.6-81.6-11.7108.3C41 L43 S48 Y50 I52 S71 S89 G91C41-R94 PolarHBondContact N-O 3.2Å; C41-R94 PolarHBondContact O-N 2.86Å; L43-R94 HydrophobicContact CD1-CG 3.67Å; S48-R94 PolarHBondContact O-NH2 2.7Å; Y50-R94 PolarHBondContact O-NE 3.5Å; Y50-R94 PolarHBondContact O-NH2 2.94Å; I52-R94 HydrophobicContact CB-CB 4.02Å; I52-R94 HydrophobicContact CB-CG 3.78Å; I52-R94 HydrophobicContact CG1-CB 4.09Å; I52-R94 HydrophobicContact CG1-CG 3.53Å; I52-R94 HydrophobicContact CG2-CB 4.31Å; S71-R94 VanDerWaalsContact CA-CZ 3.47Å; S71-R94 VanDerWaalsContact CA-NH2 3.32Å; S71-R94 VanDerWaalsContact CB-NH2 3.3Å; S89-R94 PolarHBondContact OG-NH1 2.03Å; G91-R94 PolarHBondContact O-NH1 3.42Å
95Y98.4Very high96.8Very high28 Ų2841.4 Ų41.411%0.1126%0.255CS..EExtended strand (participates in β ladder)trans-118.5139.1-176.8-51.2-71.4000111.4K38 L39 T40 G87 S88 D93K38-Y95 HydrophobicContact CD-CD1 3.88Å; K38-Y95 HydrophobicContact CD-CG 3.91Å; K38-Y95 HydrophobicContact CG-CD1 4.11Å; K38-Y95 HydrophobicContact CG-CG 4.25Å; L39-Y95 WeakPolarHBondContact O-CA 3.01Å; T40-Y95 HydrophobicContact CG2-CD1 3.89Å; T40-Y95 HydrophobicContact CG2-CE1 3.55Å; T40-Y95 WeakPolarHBondContact OG1-CD1 3.28Å; T40-Y95 WeakPolarHBondContact OG1-CE1 3.33Å; G87-Y95 WeakPolarHBondContact CA-O 3.43Å; S88-Y95 PolarHBondContact N-O 2.79Å; S88-Y95 VanDerWaalsContact N-O 3.08Å; S88-Y95 PolarHBondContact O-N 2.95Å; S88-Y95 WeakPolarHBondContact OG-CB 3.36Å; D93-Y95 HydrophobicContact CB-CE1 3.75Å; D93-Y95 HydrophobicContact CB-CE2 3.95Å; D93-Y95 VanDerWaalsContact CB-OH 3.28Å; D93-Y95 WeakPolarHBondContact CB-OH 3.33Å; D93-Y95 PolarHBondContact OD2-OH 2.97Å
96L98.4Very high96.7Very high0 Ų049.2 Ų49.20%029%0.292CS..EExtended strand (participates in β ladder)trans-109.2115165.2179.663.4000108.2K38 L39 W54 I66 M67 F85 F98 Y109K38-L96 CarbonylContact C-O 3.57Å; K38-L96 WeakPolarHBondContact CA-O 3.34Å; L39-L96 HydrophobicContact CB-CB 4.39Å; L39-L96 PolarHBondContact N-O 3.25Å; L39-L96 PolarHBondContact O-N 2.95Å; W54-L96 HydrophobicContact CB-CD2 4.06Å; W54-L96 HydrophobicContact CD2-CB 3.68Å; W54-L96 HydrophobicContact CD2-CD2 3.92Å; W54-L96 HydrophobicContact CD2-CG 4.38Å; W54-L96 HydrophobicContact CE3-CB 4.11Å; W54-L96 HydrophobicContact CE3-CD2 3.93Å; W54-L96 HydrophobicContact CG-CB 4.06Å; W54-L96 HydrophobicContact CG-CD1 4.49Å; W54-L96 HydrophobicContact CG-CD2 3.99Å; W54-L96 HydrophobicContact CG-CG 4.43Å; W54-L96 HydrophobicContact CH2-CB 4.31Å; W54-L96 HydrophobicContact CZ2-CB 3.91Å; W54-L96 HydrophobicContact CZ3-CB 4.4Å; I66-L96 HydrophobicContact CD1-CD2 3.78Å; I66-L96 HydrophobicContact CG2-CD1 4.27Å; M67-L96 HydrophobicContact CG-CD1 4.05Å; M67-L96 HydrophobicContact SD-CD1 3.2Å; M67-L96 WeakPolarHBondContact SD-CD1 3.45Å; F85-L96 HydrophobicContact CD1-CD1 4.2Å; L96-F98 HydrophobicContact CB-CZ 4.49Å; L96-F98 HydrophobicContact CD1-CE1 4.38Å; L96-F98 HydrophobicContact CD2-CD1 4.46Å; L96-F98 HydrophobicContact CD2-CE1 3.41Å; L96-F98 VanDerWaalsContact CD2-CE1 3.41Å; L96-F98 HydrophobicContact CD2-CZ 3.62Å; L96-F98 HydrophobicContact CG-CD1 4.26Å; L96-F98 HydrophobicContact CG-CE1 3.55Å; L96-F98 HydrophobicContact CG-CE2 4.5Å; L96-F98 HydrophobicContact CG-CZ 3.7Å; L96-Y109 HydrophobicContact CD2-CD1 3.88Å; L96-Y109 HydrophobicContact CD2-CE1 4.16Å
97T97.8Very high96.6Very high37 Ų3745.6 Ų45.623%0.22728%0.279CS..EExtended strand (participates in β ladder)trans-110.9135.6179.4-52.90000109.6I37 F85 M86I37-T97 WeakPolarHBondContact O-CA 3.47Å; F85-T97 CarbonylContact C-O 3.48Å; F85-T97 WeakPolarHBondContact CA-O 3.49Å; M86-T97 PolarHBondContact N-O 2.64Å; M86-T97 PolarHBondContact O-N 3.39Å
98F94.3Very high96.6Very high3 Ų350.9 Ų50.91%0.01330%0.302CS..EExtended strand (participates in β ladder)trans-123.8127173.9-15.5-110.9000107.4S36 I37 L39 R84 F85 L96 Y109S36-F98 WeakPolarHBondContact CA-O 3.16Å; I37-F98 HydrophobicContact CB-CD2 4.31Å; I37-F98 HydrophobicContact CG2-CD2 3.25Å; I37-F98 HydrophobicContact CG2-CE2 3.64Å; I37-F98 HydrophobicContact CG2-CG 4.28Å; I37-F98 PolarHBondContact N-O 3Å; I37-F98 VanDerWaalsContact O-CD2 3.23Å; I37-F98 WeakPolarHBondContact O-CD2 3.32Å; I37-F98 PolarHBondContact O-N 3.13Å; L39-F98 HydrophobicContact CD1-CE2 4.13Å; L39-F98 HydrophobicContact CD1-CZ 3.61Å; L39-F98 HydrophobicContact CD2-CE2 4.33Å; L39-F98 HydrophobicContact CG-CE2 3.71Å; L39-F98 HydrophobicContact CG-CZ 3.71Å; R84-F98 WeakPolarHBondContact O-CA 3.49Å; F85-F98 AromaticContact CD1-CD1 3.41Å; F85-F98 HydrophobicContact CD1-CD1 3.41Å; F85-F98 VanDerWaalsContact CD1-CD1 3.41Å; F85-F98 AromaticContact CD1-CE1 3.79Å; F85-F98 HydrophobicContact CD1-CE1 3.79Å; F85-F98 HydrophobicContact CD2-CD1 4.44Å; F85-F98 AromaticContact CE1-CD1 3.28Å; F85-F98 HydrophobicContact CE1-CD1 3.28Å; F85-F98 AromaticContact CE1-CE1 3.5Å; F85-F98 HydrophobicContact CE1-CE1 3.5Å; F85-F98 VanDerWaalsContact CE1-CE1 3.5Å; F85-F98 HydrophobicContact CE2-CD1 4.31Å; F85-F98 HydrophobicContact CG-CD1 4.01Å; F85-F98 AromaticContact CZ-CD1 3.74Å; F85-F98 HydrophobicContact CZ-CD1 3.74Å; F85-F98 HydrophobicContact CZ-CE1 4.25Å; L96-F98 HydrophobicContact CB-CZ 4.49Å; L96-F98 HydrophobicContact CD1-CE1 4.38Å; L96-F98 HydrophobicContact CD2-CD1 4.46Å; L96-F98 HydrophobicContact CD2-CE1 3.41Å; L96-F98 VanDerWaalsContact CD2-CE1 3.41Å; L96-F98 HydrophobicContact CD2-CZ 3.62Å; L96-F98 HydrophobicContact CG-CD1 4.26Å; L96-F98 HydrophobicContact CG-CE1 3.55Å; L96-F98 HydrophobicContact CG-CE2 4.5Å; L96-F98 HydrophobicContact CG-CZ 3.7Å; F98-Y109 HydrophobicContact CE1-CD1 4.32Å; F98-Y109 AromaticContact CE1-CE1 3.64Å; F98-Y109 HydrophobicContact CE1-CE1 3.64Å; F98-Y109 AromaticContact CE1-CZ 3.93Å; F98-Y109 HydrophobicContact CZ-CD1 4.31Å; F98-Y109 AromaticContact CZ-CE1 3.95Å; F98-Y109 HydrophobicContact CZ-CE1 3.95Å
99S96.6Very high96.6Very high51 Ų5150.3 Ų50.336%0.35729%0.293SS..SBendtrans-89.2152.6168.752.20000109.9R84R84-S99 WeakPolarHBondContact CA-OG 3.29Å; R84-S99 VanDerWaalsContact CB-O 3.29Å; R84-S99 WeakPolarHBondContact CB-O 3.32Å; R84-S99 WeakPolarHBondContact CD-O 3.28Å; R84-S99 PolarHBondContact O-N 2.98Å; R84-S99 PolarHBondContact O-OG 3.13Å
100N96.6Very high96.6Very high90 Ų9052.4 Ų52.448%0.48130%0.299SS..SBendtrans53.658.3177-171.137.2000113.3G34 A35 Q102G34-N100 WeakPolarHBondContact CA-OD1 3.44Å; A35-N100 PolarHBondContact O-N 3.12Å; N100-Q102 VanDerWaalsContact O-CG 3.31Å; N100-Q102 WeakPolarHBondContact O-CG 3.43Å; N100-Q102 PolarHBondContact O-N 3.13Å
101L96.6Very high96.6Very high24 Ų2449.7 Ų49.713%0.12628%0.28CS..  trans-51.3129.6-177.7-176.566.1000111.9A31 L33 G34 A35 I37 D105A31-L101 HydrophobicContact CB-CD2 4.01Å; L33-L101 WeakPolarHBondContact CA-O 3.34Å; G34-L101 PolarHBondContact N-O 2.86Å; A35-L101 WeakPolarHBondContact O-CB 3.44Å; A35-L101 PolarHBondContact O-N 2.9Å; I37-L101 HydrophobicContact CG2-CD1 3.8Å; I37-L101 HydrophobicContact CG2-CD2 4.14Å; I37-L101 HydrophobicContact CG2-CG 4.41Å; L101-D105 HydrophobicContact CD1-CB 3.61Å
102Q96.4Very high96.5Very high75 Ų7548 Ų4835%0.3526%0.263SS..  trans-110.2160.5-178.8-54.8-174.3-19.900111N100 D104 D105N100-Q102 VanDerWaalsContact O-CG 3.31Å; N100-Q102 WeakPolarHBondContact O-CG 3.43Å; N100-Q102 PolarHBondContact O-N 3.13Å; Q102-D104 PolarHBondContact O-N 3.35Å; Q102-D105 PolarHBondContact N-OD2 3.39Å; Q102-D105 WeakPolarHBondContact O-CB 3.27Å; Q102-D105 PolarHBondContact O-N 3.44Å; Q102-D105 VanDerWaalsContact O-N 3.13Å
103S94.1Very high96.4Very high79 Ų7949 Ų4955%0.55226%0.263SS*.G310 helixtrans-57.9-34.4174.950.70000112.3D105 E106S103-D105 PolarHBondContact O-N 3.47Å; S103-E106 WeakPolarHBondContact O-CB 3.3Å; S103-E106 PolarHBondContact O-N 2.81Å
104D92.9Very high95.9Very high100 Ų10047.8 Ų47.854%0.53526%0.258SS..G310 helixtrans-73.6-8.8-177.6-64.85.1000113.5R58 Q102 E106R58-D104 PolarHBondContact NE-O 3.46Å; R58-D104 PolarHBondContact NH2-O 3.45Å; Q102-D104 PolarHBondContact O-N 3.35Å; D104-E106 VanDerWaalsContact C-N 3.33Å
105D95.1Very high94.7Very high5 Ų553.5 Ų53.53%0.02729%0.285CS..G310 helixtrans-84.6-8.2175.7-65.3-35.1000112.4R84 L101 Q102 S103 A107 Y109R84-D105 IonicContact CZ-OD1 3.49Å; R84-D105 IonicContact CZ-OD2 2.92Å; R84-D105 IonicContact NE-OD1 3.02Å; R84-D105 IonicContact NE-OD2 2.66Å; R84-D105 PolarHBondContact NE-OD2 2.76Å; R84-D105 VanDerWaalsContact NH2-CG 3.31Å; R84-D105 IonicContact NH2-OD1 3.21Å; R84-D105 PolarHBondContact NH2-OD1 2.84Å; R84-D105 IonicContact NH2-OD2 3.56Å; R84-D105 PolarHBondContact NH2-OD2 2.81Å; L101-D105 HydrophobicContact CD1-CB 3.61Å; Q102-D105 PolarHBondContact N-OD2 3.39Å; Q102-D105 WeakPolarHBondContact O-CB 3.27Å; Q102-D105 PolarHBondContact O-N 3.44Å; Q102-D105 VanDerWaalsContact O-N 3.13Å; S103-D105 PolarHBondContact O-N 3.47Å; D105-A107 PolarHBondContact O-N 3.03Å; D105-A107 VanDerWaalsContact O-N 3.16Å; D105-Y109 VanDerWaalsContact O-CE2 3.3Å; D105-Y109 WeakPolarHBondContact O-CE2 3.44Å; D105-Y109 PolarHBondContact O-OH 3.13Å
106E95.3Very high92.8Very high168 Ų16857.4 Ų57.479%0.78531%0.312SS*.  trans-68110174-169.8176.8168.700110.4S103 D104S103-E106 WeakPolarHBondContact O-CB 3.3Å; S103-E106 PolarHBondContact O-N 2.81Å; D104-E106 VanDerWaalsContact C-N 3.33Å
107A96.4Very high90.6Very high28 Ų2863.3 Ų63.323%0.23134%0.342CS..SBendtrans-164.6169.5-174.800000110.5Q56 Q57 R58 D105 Y109Q56-A107 HydrophobicContact CG-CB 3.45Å; Q56-A107 VanDerWaalsContact CG-CB 3.45Å; Q57-A107 WeakPolarHBondContact O-CB 3.47Å; R58-A107 HydrophobicContact CG-CB 4.1Å; D105-A107 PolarHBondContact O-N 3.03Å; D105-A107 VanDerWaalsContact O-N 3.16Å; A107-Y109 HydrophobicContact CB-CD2 4.46Å; A107-Y109 HydrophobicContact CB-CE2 3.95Å; A107-Y109 WeakPolarHBondContact O-CD2 3.47Å
108E97.3Very high88Confident118 Ų11869.7 Ų69.755%0.55138%0.375SS*.EExtended strand (participates in β ladder)trans-78.1139.1161.1-65.8179.3-171.100109.5Q57 H110Q57-E108 HydrophobicContact CB-CB 4.28Å; Q57-E108 PolarHBondContact N-O 3.34Å; Q57-E108 PolarHBondContact O-N 2.84Å; E108-H110 IonicContact OE2-CE1 3.2Å; E108-H110 IonicContact OE2-NE2 3.68Å; E108-H110 PolarHBondContact OE2-NE2 3.31Å
109Y97.8Very high85.7Confident32 Ų3273.1 Ų73.113%0.12541%0.411CS..EExtended strand (participates in β ladder)trans-123.2123.3178-71.3-95.4000109.8Q25 L39 Y55 Q56 I66 F85 L96 F98 D105 A107Q25-Y109 PolarHBondContact NE2-O 2.86Å; L39-Y109 VanDerWaalsContact CD1-CB 3.41Å; L39-Y109 HydrophobicContact CD1-CD1 3.98Å; L39-Y109 HydrophobicContact CD1-CD2 3.79Å; L39-Y109 HydrophobicContact CD1-CG 3.45Å; L39-Y109 VanDerWaalsContact CD1-CG 3.45Å; Y55-Y109 VanDerWaalsContact O-CA 3.32Å; Y55-Y109 WeakPolarHBondContact O-CA 3.39Å; Q56-Y109 HydrophobicContact CB-CD1 4.46Å; Q56-Y109 HydrophobicContact CB-CE1 4.18Å; Q56-Y109 HydrophobicContact CG-CD1 4.44Å; Q56-Y109 HydrophobicContact CG-CE1 3.9Å; Q56-Y109 PolarHBondContact NE2-OH 3.38Å; I66-Y109 HydrophobicContact CD1-CD1 3.59Å; I66-Y109 HydrophobicContact CD1-CE1 3.54Å; F85-Y109 HydrophobicContact CE1-CE1 4.46Å; L96-Y109 HydrophobicContact CD2-CD1 3.88Å; L96-Y109 HydrophobicContact CD2-CE1 4.16Å; F98-Y109 HydrophobicContact CE1-CD1 4.32Å; F98-Y109 AromaticContact CE1-CE1 3.64Å; F98-Y109 HydrophobicContact CE1-CE1 3.64Å; F98-Y109 AromaticContact CE1-CZ 3.93Å; F98-Y109 HydrophobicContact CZ-CD1 4.31Å; F98-Y109 AromaticContact CZ-CE1 3.95Å; F98-Y109 HydrophobicContact CZ-CE1 3.95Å; D105-Y109 VanDerWaalsContact O-CE2 3.3Å; D105-Y109 WeakPolarHBondContact O-CE2 3.44Å; D105-Y109 PolarHBondContact O-OH 3.13Å; A107-Y109 HydrophobicContact CB-CD2 4.46Å; A107-Y109 HydrophobicContact CB-CE2 3.95Å; A107-Y109 WeakPolarHBondContact O-CD2 3.47Å
110H97.4Very high82.7Confident73 Ų7378.3 Ų78.334%0.33843%0.43SS..EExtended strand (participates in β ladder)trans-117.8136.4-176-61.7-66.9000109.8Y55 Q57 E108Y55-H110 PolarHBondContact N-O 2.82Å; Y55-H110 PolarHBondContact O-N 2.87Å; Q57-H110 PolarHBondContact OE1-NE2 3.41Å; E108-H110 IonicContact OE2-CE1 3.2Å; E108-H110 IonicContact OE2-NE2 3.68Å; E108-H110 PolarHBondContact OE2-NE2 3.31Å
111C97.4Very high80.2Confident16 Ų1679 Ų7911%0.10844%0.436CS..EExtended strand (participates in β ladder)trans-102.8141.4169.469.30000111.3L23 Q25 C41 I52 E53 W54L23-C111 WeakPolarHBondContact CD1-O 3.47Å; Q25-C111 VanDerWaalsContact CG-SG 3.53Å; Q25-C111 PolarHBondContact OE1-SG 3.29Å; C41-C111 HydrophobicContact CB-CB 3.48Å; C41-C111 VanDerWaalsContact CB-CB 3.48Å; C41-C111 WeakPolarHBondContact CB-SG 3.46Å; C41-C111 WeakPolarHBondContact SG-CB 3.36Å; C41-C111 CovalentContact SG-SG 2.03Å; C41-C111 PolarHBondContact SG-SG 3.49Å; I52-C111 HydrophobicContact CG2-CB 3.63Å; E53-C111 CarbonylContact O-C 3.57Å; E53-C111 VanDerWaalsContact O-CA 3.28Å; E53-C111 WeakPolarHBondContact O-CA 3.35Å; W54-C111 HydrophobicContact CD2-CB 4.38Å; W54-C111 HydrophobicContact CE3-CB 4.22Å; W54-C111 HydrophobicContact CH2-CB 4.32Å; W54-C111 HydrophobicContact CZ2-CB 4.46Å; W54-C111 HydrophobicContact CZ3-CB 4.19Å
112G96Very high77.3Confident21 Ų2182.2 Ų82.222%0.21648%0.476CS..EExtended strand (participates in β ladder)trans-134.3152.6175.600000111.1I52 E53I52-G112 CarbonylContact C-O 3.58Å; I52-G112 VanDerWaalsContact CA-O 3.3Å; I52-G112 WeakPolarHBondContact CA-O 3.45Å; I52-G112 WeakPolarHBondContact CD1-O 3.43Å; E53-G112 PolarHBondContact N-O 2.91Å; E53-G112 PolarHBondContact O-N 3.1Å
113E93.6Very high76.3Confident42 Ų4282.6 Ų82.620%0.19648%0.482CS..EExtended strand (participates in β ladder)trans-73133.5169.1-174-128.4149.200110Y50 H115Y50-E113 HydrophobicContact CD2-CG 3.69Å; Y50-E113 HydrophobicContact CE2-CG 4.42Å; Y50-E113 HydrophobicContact CG-CG 4.37Å; E113-H115 PolarHBondContact O-N 3.15Å; E113-H115 IonicContact OE1-ND1 3.03Å; E113-H115 PolarHBondContact OE1-ND1 3.02Å; E113-H115 IonicContact OE2-CE1 2.84Å; E113-H115 PolarHBondContact OE2-CE1 2.88Å; E113-H115 IonicContact OE2-ND1 3.76Å; E113-H115 PolarHBondContact OE2-ND1 2.93Å; E113-H115 IonicContact OE2-NE2 3.82Å
114S88.3Confident75.4Confident14 Ų1482.7 Ų82.710%0.09848%0.478CS..  trans-75.7105.1171.4-167.30000109.5T51 E53 T116T51-S114 PolarHBondContact O-N 2.95Å; E53-S114 VanDerWaalsContact OE1-CB 3.29Å; E53-S114 WeakPolarHBondContact OE1-CB 3.42Å; E53-S114 PolarHBondContact OE1-OG 2.97Å; S114-T116 PolarHBondContact O-N 2.84Å
115H72.5Confident74.4Confident120 Ų12081.8 Ų81.856%0.55648%0.475SS*.  trans-77.4120.6172.5-67.3-57.4000110E113 I117E113-H115 PolarHBondContact O-N 3.15Å; E113-H115 IonicContact OE1-ND1 3.03Å; E113-H115 PolarHBondContact OE1-ND1 3.02Å; E113-H115 IonicContact OE2-CE1 2.84Å; E113-H115 PolarHBondContact OE2-CE1 2.88Å; E113-H115 IonicContact OE2-ND1 3.76Å; E113-H115 PolarHBondContact OE2-ND1 2.93Å; E113-H115 IonicContact OE2-NE2 3.82Å; H115-I117 PolarHBondContact O-N 3.04Å
116T57.7Low73.2Confident109 Ų10986.3 Ų86.367%0.66950%0.501SS*.EExtended strand (participates in β ladder)trans-87.9102.4165.3-53.20000108.4S114 D118S114-T116 PolarHBondContact O-N 2.84Å; T116-D118 PolarHBondContact O-N 3.07Å
117I53.1Low71.8Confident125 Ų12581.2 Ų81.264%0.64148%0.484SS*.EExtended strand (participates in β ladder)trans-83.897.8167.6-57.4175.5000106.2H115 G119 Q120H115-I117 PolarHBondContact O-N 3.04Å; I117-G119 VanDerWaalsContact C-N 3.35Å; I117-G119 PolarHBondContact O-N 3.29Å; I117-Q120 PolarHBondContact N-O 3.24Å; I117-Q120 PolarHBondContact O-N 3.27Å
118D41.8Very low70.2Confident170 Ų17084.7 Ų84.791%0.90950%0.5SS*.THydrogen-bonded Turntrans20.365.8165.4-135.87.6000115.6T116T116-D118 PolarHBondContact O-N 3.07Å
119G47.3Very low68.3Low75 Ų7582.4 Ų82.477%0.77350%0.497SS*.THydrogen-bonded Turntrans99.2-1.3176.200000117.9I117I117-G119 VanDerWaalsContact C-N 3.35Å; I117-G119 PolarHBondContact O-N 3.29Å
120Q34Very low66Low161 Ų16186.2 Ų86.275%0.75253%0.525SS*.EExtended strand (participates in β ladder)trans-128.4122.2170.1-73.8179.2-8800110.6I117 G122I117-Q120 PolarHBondContact N-O 3.24Å; I117-Q120 PolarHBondContact O-N 3.27Å; Q120-G122 PolarHBondContact O-N 3.32Å
121V43.1Very low63.4Low103 Ų10387.3 Ų87.362%0.62454%0.541SS*.EExtended strand (participates in β ladder)trans-73.5113.6170.3-179.10000106.7
122G36Very low60.3Low92 Ų9293.8 Ų93.895%0.94858%0.58SS**  trans-85.10167.400000111.3Q120Q120-G122 PolarHBondContact O-N 3.32Å

Retrieved 122 of 122 residues in 64.7 ms (Link to these results)