A0A087X0R2_HUMAN Loading...

Mediator of DNA damage checkpoint 1

AlphaFold DB , UniProt , Accession A0A087X0R2, Species HUMAN (Homo sapiens, Human), Gene MDC1, Length 142 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

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
1M44.5Very low53.3Low215 Ų215156.5 Ų156.5100%1.05982%0.815SS**  074.20-72.1176.6147.900107.3
2E47.1Very low52.9Low170 Ų170158.9 Ų158.979%0.79482%0.82SS**  cis54.894.540-51.8155.112500112.4
3D60.7Low53Low158 Ų158159.5 Ų159.585%0.84582%0.817SS**  trans-127.181.1155.4-83.5-68.9000107.3
4T60.9Low52.5Low133 Ų133161.5 Ų161.582%0.81682%0.821SS**  trans-81.6109.1166-560000106.7
5Q61.2Low51.9Low178 Ų178162 Ų16283%0.83282%0.819SS**PPolyproline II helixtrans-84.4120167.8-67.1-158.5-0.700109.6
6A57.8Low50.9Low100 Ų100163.1 Ų163.183%0.82682%0.82SS**PPolyproline II helixtrans-68.7127.1170.700000109.2
7I47Very low50.1Low158 Ų158160 Ų16081%0.8181%0.812SS**PPolyproline II helixtrans-95.4126.2162.228.4166.5000107.5
8D48.6Very low49.6Very low141 Ų141159.8 Ų159.875%0.75481%0.807SS**PPolyproline II helixtrans-65.2133.1-177.3-157.917.2000110.7D10D8-D10 VanDerWaalsContact C-N 3.27Å; D8-D10 PolarHBondContact O-N 3.45Å; D8-D10 VanDerWaalsContact O-N 3.15Å
9W57.2Low49.2Very low227 Ų227160.9 Ų160.986%0.8681%0.809SS**  trans-86.962.4-179.7-75.995.5000110.5V11W9-V11 PolarHBondContact O-N 3.1Å
10D45.2Very low48.6Very low129 Ų129157.2 Ų157.269%0.6980%0.798SS**  trans-79.880.7160.9-81.8-52.7000108.4D8 E12D8-D10 VanDerWaalsContact C-N 3.27Å; D8-D10 PolarHBondContact O-N 3.45Å; D8-D10 VanDerWaalsContact O-N 3.15Å; D10-E12 PolarHBondContact O-N 3.31Å
11V55.7Low48.6Very low112 Ų112154.5 Ų154.568%0.67979%0.794SS**  trans-66.387157.857.20000107W9 E13W9-V11 PolarHBondContact O-N 3.1Å; V11-E13 HydrophobicContact CG2-CB 4.35Å; V11-E13 PolarHBondContact O-N 3.12Å
12E49Very low48.5Very low186 Ų186151.5 Ų151.587%0.86978%0.778SS**  trans-69.987.3159.4-67.7-156.5134.200107.3D10 E14D10-E12 PolarHBondContact O-N 3.31Å; E12-E14 VanDerWaalsContact C-N 3.32Å; E12-E14 PolarHBondContact O-N 3.39Å; E12-E14 VanDerWaalsContact O-N 3.1Å
13E53.7Low48.4Very low167 Ų167148.7 Ų148.778%0.7878%0.777SS**  trans-70.280.8170.4-172.4-171.5152.300109.1V11V11-E13 HydrophobicContact CG2-CB 4.35Å; V11-E13 PolarHBondContact O-N 3.12Å
14E45.9Very low47.7Very low187 Ų187145.9 Ų145.987%0.87476%0.761SS**  trans-139.695.7160.3-66.5-161.9170.200111.4E12E12-E14 VanDerWaalsContact C-N 3.32Å; E12-E14 PolarHBondContact O-N 3.39Å; E12-E14 VanDerWaalsContact O-N 3.1Å
15E43.7Very low47.3Very low169 Ų169150.4 Ų150.479%0.7976%0.763SS**  trans64.173.3161.5-63.5-161.9122.800118.4T17E15-T17 PolarHBondContact O-N 3.17Å
16E35.8Very low46.6Very low179 Ų179145.2 Ų145.284%0.83675%0.746SS**  trans-52.485.8135.9-55.8-172125.100109.6E18E16-E18 HydrophobicContact CB-CG 4.16Å; E16-E18 PolarHBondContact O-N 3.48Å
17T37.1Very low46.6Very low111 Ų111148.7 Ų148.768%0.68175%0.751SS**  trans-7666.115832.10000108.5E15 Q19E15-T17 PolarHBondContact O-N 3.17Å; T17-Q19 PolarHBondContact O-N 3.04Å
18E42Very low47.7Very low157 Ų157144.4 Ų144.473%0.73473%0.732SS**  trans-66.370.6158.8-72.3-73.9121.300108.3E16 S20E16-E18 HydrophobicContact CB-CG 4.16Å; E16-E18 PolarHBondContact O-N 3.48Å; E18-S20 PolarHBondContact O-N 3.29Å
19Q41.8Very low49.5Very low181 Ų181145.8 Ų145.885%0.84673%0.734SS**  trans-92.669.3157.4-75.3-167.1-33.800108.3T17 S21T17-Q19 PolarHBondContact O-N 3.04Å; Q19-S21 PolarHBondContact O-N 3.33Å; Q19-S21 VanDerWaalsContact O-N 3.16Å
20S37.6Very low51.1Low85 Ų85138.7 Ų138.759%0.59472%0.717SS**  14.993.3128.2179.70000113.2E18 E22E18-S20 PolarHBondContact O-N 3.29Å; S20-E22 PolarHBondContact O-N 3.36Å
21S47.3Very low53.3Low102 Ų102133.6 Ų133.671%0.71369%0.69SS**  33.246.4126.156.80000116.8Q19 S23Q19-S21 PolarHBondContact O-N 3.33Å; Q19-S21 VanDerWaalsContact O-N 3.16Å; S21-S23 PolarHBondContact O-N 2.93Å
22E43.5Very low55Low151 Ų151129.2 Ų129.271%0.70667%0.668SS**  trans-78.875.1164.2-111-177.937.100107.1S20 L24S20-E22 PolarHBondContact O-N 3.36Å; E22-L24 HydrophobicContact CB-CD2 4.5Å; E22-L24 HydrophobicContact CB-CG 3.87Å; E22-L24 VanDerWaalsContact CD-CG 3.49Å; E22-L24 HydrophobicContact CG-CD1 4.23Å; E22-L24 HydrophobicContact CG-CD2 3.65Å; E22-L24 HydrophobicContact CG-CG 3.49Å; E22-L24 VanDerWaalsContact CG-CG 3.49Å; E22-L24 PolarHBondContact O-N 3.24Å; E22-L24 WeakPolarHBondContact OE1-CD1 3.14Å; E22-L24 WeakPolarHBondContact OE1-CG 3.4Å
23S45.4Very low57.1Low111 Ų111128.1 Ų128.178%0.77666%0.656SS**  trans-62.353.9145.648.80000109S21 R25S21-S23 PolarHBondContact O-N 2.93Å; S23-R25 PolarHBondContact O-N 2.76Å
24L45.5Very low59Low99 Ų99122.2 Ų122.252%0.51863%0.629SS.*  trans-64.295.4159.2-66.6-167.8000104.8E22 C26E22-L24 HydrophobicContact CB-CD2 4.5Å; E22-L24 HydrophobicContact CB-CG 3.87Å; E22-L24 VanDerWaalsContact CD-CG 3.49Å; E22-L24 HydrophobicContact CG-CD1 4.23Å; E22-L24 HydrophobicContact CG-CD2 3.65Å; E22-L24 HydrophobicContact CG-CG 3.49Å; E22-L24 VanDerWaalsContact CG-CG 3.49Å; E22-L24 PolarHBondContact O-N 3.24Å; E22-L24 WeakPolarHBondContact OE1-CD1 3.14Å; E22-L24 WeakPolarHBondContact OE1-CG 3.4Å; L24-C26 VanDerWaalsContact CB-SG 3.5Å; L24-C26 PolarHBondContact O-N 2.77Å; L24-C26 PolarHBondContact O-SG 2.86Å
25R51.4Low61.4Low228 Ų228116.1 Ų116.186%0.8660%0.601SS**  trans-59.179.1137.7-67.9-169.5175.6-151.60.6106S23 N27S23-R25 PolarHBondContact O-N 2.76Å; R25-N27 PolarHBondContact O-N 3.35Å
26C47.2Very low63.7Low69 Ų69110.3 Ų110.347%0.46658%0.575SS.*  trans-54109.8166.2-42.50000103.7L24 V28L24-C26 VanDerWaalsContact CB-SG 3.5Å; L24-C26 PolarHBondContact O-N 2.77Å; L24-C26 PolarHBondContact O-SG 2.86Å; C26-V28 HydrophobicContact CB-CB 4.17Å; C26-V28 HydrophobicContact CB-CG2 3.67Å; C26-V28 PolarHBondContact O-N 2.81Å
27N57.1Low66.4Low174 Ų174109.6 Ų109.693%0.9357%0.569SS**  trans-71.653.1169.1-92.1-69.4000108.4R25R25-N27 PolarHBondContact O-N 3.35Å
28V71.2Confident69.1Low67 Ų67108 Ų10841%0.40656%0.562SS.*PPolyproline II helixtrans-97.6130.7176.5176.60000105C26 H50C26-V28 HydrophobicContact CB-CB 4.17Å; C26-V28 HydrophobicContact CB-CG2 3.67Å; C26-V28 PolarHBondContact O-N 2.81Å; V28-H50 HydrophobicContact CG1-CB 4.5Å; V28-H50 PolarHBondContact O-CD2 2.93Å; V28-H50 VanDerWaalsContact O-CD2 3.24Å
29E86Confident71.4Confident171 Ų171103 Ų10380%0.79955%0.552SS**PPolyproline II helixtrans-59.6135176.8-79.5-178140.600109.8V31E29-V31 PolarHBondContact O-N 2.75Å
30P90.6Very high73.6Confident77 Ų7799.4 Ų99.450%0.555%0.554SS.*PPolyproline II helixtrans-63.9127.6177.726-33.1000109.6P48 L49P30-P48 HydrophobicContact CB-CB 3.7Å; P30-P48 HydrophobicContact CG-CB 4.48Å; P30-L49 CarbonylContact C-O 3.56Å; P30-L49 VanDerWaalsContact CA-O 3.32Å; P30-L49 WeakPolarHBondContact CA-O 3.42Å
31V91.6Very high75.9Confident23 Ų23100.8 Ų100.814%0.13955%0.551CS.*  trans-90-10.2177.4-63.60000113.4E29 L49 L51 I80 W83E29-V31 PolarHBondContact O-N 2.75Å; V31-L49 PolarHBondContact N-O 2.82Å; V31-L51 HydrophobicContact CG1-CD1 4.13Å; V31-L51 HydrophobicContact CG1-CD2 4.29Å; V31-L51 HydrophobicContact CG1-CG 3.7Å; V31-L51 HydrophobicContact CG2-CD2 4.43Å; V31-L51 HydrophobicContact CG2-CG 4.24Å; V31-I80 HydrophobicContact CG2-CB 4.46Å; V31-I80 HydrophobicContact CG2-CD1 3.77Å; V31-I80 HydrophobicContact CG2-CG2 3.96Å; V31-W83 HydrophobicContact CB-CE3 3.68Å; V31-W83 HydrophobicContact CB-CZ3 3.96Å; V31-W83 HydrophobicContact CG1-CE3 3.86Å; V31-W83 HydrophobicContact CG1-CZ3 4.33Å; V31-W83 WeakPolarHBondContact O-CZ3 3.33Å
32G90.9Very high77.9Confident20 Ų2097.5 Ų97.521%0.20653%0.533CS..EExtended strand (participates in β ladder)trans-165.7-176.5178.600000112.2L49G32-L49 PolarHBondContact N-O 3.36Å; G32-L49 PolarHBondContact O-N 2.8Å
33R94.1Very high80.2Confident163 Ų16395.7 Ų95.762%0.61553%0.534SS*.EExtended strand (participates in β ladder)trans-138.4130.6178.9-166.1166.574.3-163.3-5.4110.2D46 F47R33-D46 WeakPolarHBondContact CD-OD1 2.91Å; R33-D46 HydrophobicContact CG-CB 3.96Å; R33-D46 IonicContact CZ-OD1 3.86Å; R33-D46 IonicContact NE-OD1 3.04Å; R33-D46 PolarHBondContact NE-OD1 3.22Å; R33-F47 CarbonylContact C-O 3.43Å; R33-F47 WeakPolarHBondContact CA-O 3.09Å
34L94.2Very high82.5Confident42 Ų4296 Ų9622%0.2252%0.524CS..EExtended strand (participates in β ladder)trans-95.9117.1168.8-179.466.2000108.5I36 D46 F47 L49 V56 V64 I78L34-I36 HydrophobicContact CD2-CD1 4.24Å; L34-I36 HydrophobicContact CG-CD1 4.18Å; L34-D46 CarbonylContact O-C 3.59Å; L34-D46 WeakPolarHBondContact O-CA 3.15Å; L34-F47 HydrophobicContact CB-CB 4.41Å; L34-F47 PolarHBondContact N-O 3.25Å; L34-F47 PolarHBondContact O-N 2.84Å; L34-L49 HydrophobicContact CB-CD1 4.19Å; L34-L49 HydrophobicContact CB-CD2 4.07Å; L34-L49 HydrophobicContact CB-CG 4.13Å; L34-V56 HydrophobicContact CD2-CG2 4.24Å; L34-V64 HydrophobicContact CD2-CB 4.34Å; L34-V64 HydrophobicContact CD2-CG1 3.75Å; L34-V64 HydrophobicContact CD2-CG2 3.94Å; L34-I78 HydrophobicContact CD1-CD1 4.4Å; L34-I78 HydrophobicContact CD2-CD1 4.25Å
35H94.6Very high84.8Confident60 Ų6096.3 Ų96.328%0.27852%0.521SS..EExtended strand (participates in β ladder)trans-100.6122.3178.2-171.478000110F37 D46H35-F37 AromaticContact CD2-CD1 3.64Å; H35-F37 AromaticContact CD2-CE1 3.62Å; H35-F37 AromaticContact NE2-CD1 3.89Å; H35-D46 WeakPolarHBondContact CB-OD1 3.32Å; H35-D46 IonicContact CE1-OD1 2.77Å; H35-D46 IonicContact CE1-OD2 3.35Å; H35-D46 IonicContact CG-OD1 2.75Å; H35-D46 VanDerWaalsContact ND1-CG 3.28Å; H35-D46 IonicContact ND1-OD1 3.48Å; H35-D46 PolarHBondContact ND1-OD1 2.76Å; H35-D46 IonicContact ND1-OD2 3.92Å; H35-D46 PolarHBondContact ND1-OD2 2.86Å
36I93.1Very high86.8Confident47 Ų4788.7 Ų88.724%0.24150%0.497CS..EExtended strand (participates in β ladder)trans-96.2117.5172.5-52.4-56.6000107.3L34 E44 K45 F47 L66L34-I36 HydrophobicContact CD2-CD1 4.24Å; L34-I36 HydrophobicContact CG-CD1 4.18Å; I36-E44 CarbonylContact O-C 3.46Å; I36-E44 WeakPolarHBondContact O-CA 3.36Å; I36-E44 VanDerWaalsContact O-CB 3.32Å; I36-E44 WeakPolarHBondContact O-CB 3.32Å; I36-K45 HydrophobicContact CB-CB 4.41Å; I36-K45 WeakPolarHBondContact CB-O 3.14Å; I36-K45 PolarHBondContact N-O 2.77Å; I36-K45 PolarHBondContact O-N 3.3Å; I36-F47 HydrophobicContact CG1-CD2 3.98Å; I36-F47 HydrophobicContact CG1-CE2 3.7Å; I36-L66 HydrophobicContact CD1-CD1 4.17Å; I36-L66 HydrophobicContact CD1-CD2 4.33Å; I36-L66 HydrophobicContact CG1-CD2 4.01Å
37F92.8Very high89Confident164 Ų16486.3 Ų86.372%0.71948%0.479SS*.PPolyproline II helixtrans-68150.8178.5-63.1-72.4000111.9H35H35-F37 AromaticContact CD2-CD1 3.64Å; H35-F37 AromaticContact CD2-CE1 3.62Å; H35-F37 AromaticContact NE2-CD1 3.89Å
38S93.3Very high90.7Very high76 Ų7681.2 Ų81.253%0.53146%0.455SS..PPolyproline II helixtrans-59142.5171.362.70000111.2G42S38-G42 WeakPolarHBondContact CA-O 3.34Å
39G90.2Very high91.7Very high52 Ų5278.7 Ų78.754%0.53644%0.439SS..BIsolated β-bridgetrans-171.8-155.7178.500000113.1H41 G42G39-H41 PolarHBondContact O-N 3.25Å; G39-G42 PolarHBondContact N-O 2.82Å; G39-G42 PolarHBondContact O-N 2.93Å; G39-G42 VanDerWaalsContact O-N 3.09Å
40A89Confident92Very high106 Ų10673 Ų7388%0.87641%0.412SS*.THydrogen-bonded Turntrans-59-18.9178.900000113.7
41H84.8Confident92Very high115 Ų11573.5 Ų73.553%0.53241%0.411SS..THydrogen-bonded Turntrans-95.4-0.7-176.9-58.3-51.2000113.7G39 F68G39-H41 PolarHBondContact O-N 3.25Å; H41-F68 HydrophobicContact CB-CD1 3.98Å; H41-F68 HydrophobicContact CB-CD2 4.29Å; H41-F68 HydrophobicContact CB-CE1 3.67Å; H41-F68 HydrophobicContact CB-CE2 4Å; H41-F68 HydrophobicContact CB-CG 4.28Å; H41-F68 HydrophobicContact CB-CZ 3.68Å; H41-F68 VanDerWaalsContact O-CE1 3.3Å; H41-F68 WeakPolarHBondContact O-CE1 3.48Å; H41-F68 WeakPolarHBondContact O-CZ 3.47Å
42G88.9Confident92Very high32 Ų3273.9 Ų73.933%0.3342%0.419SS..BIsolated β-bridgetrans129.2-167.817700000113.8S38 G39S38-G42 WeakPolarHBondContact CA-O 3.34Å; G39-G42 PolarHBondContact N-O 2.82Å; G39-G42 PolarHBondContact O-N 2.93Å; G39-G42 VanDerWaalsContact O-N 3.09Å
43P93.1Very high92.1Very high114 Ų11478.9 Ų78.974%0.7444%0.435SS*.SBendtrans-67.1167.6176.131.2-35.8000111.4
44E94.1Very high92Very high118 Ų11871.2 Ų71.255%0.55141%0.406SS*.  trans-62151.5173.164.8-166.6-151.300112I36I36-E44 CarbonylContact O-C 3.46Å; I36-E44 WeakPolarHBondContact O-CA 3.36Å; I36-E44 VanDerWaalsContact O-CB 3.32Å; I36-E44 WeakPolarHBondContact O-CB 3.32Å
45K93.3Very high92Very high104 Ų10470.9 Ų70.945%0.45241%0.406SS..EExtended strand (participates in β ladder)trans-148.1135.1-176.4-171.3173.8173.3-171.40111.2I36 F47I36-K45 HydrophobicContact CB-CB 4.41Å; I36-K45 WeakPolarHBondContact CB-O 3.14Å; I36-K45 PolarHBondContact N-O 2.77Å; I36-K45 PolarHBondContact O-N 3.3Å; K45-F47 HydrophobicContact CB-CE2 4.12Å; K45-F47 HydrophobicContact CD-CE1 4.29Å; K45-F47 HydrophobicContact CD-CE2 3.58Å; K45-F47 HydrophobicContact CD-CZ 3.43Å; K45-F47 VanDerWaalsContact CD-CZ 3.43Å; K45-F47 HydrophobicContact CG-CD2 4.24Å; K45-F47 HydrophobicContact CG-CE2 3.62Å; K45-F47 HydrophobicContact CG-CZ 3.96Å; K45-F47 VanDerWaalsContact NZ-CZ 3.28Å
46D93.6Very high92Very high69 Ų6968.6 Ų68.637%0.36940%0.397SS..EExtended strand (participates in β ladder)trans-103.1141.8175.6-74.2-70000112R33 L34 H35R33-D46 WeakPolarHBondContact CD-OD1 2.91Å; R33-D46 HydrophobicContact CG-CB 3.96Å; R33-D46 IonicContact CZ-OD1 3.86Å; R33-D46 IonicContact NE-OD1 3.04Å; R33-D46 PolarHBondContact NE-OD1 3.22Å; L34-D46 CarbonylContact O-C 3.59Å; L34-D46 WeakPolarHBondContact O-CA 3.15Å; H35-D46 WeakPolarHBondContact CB-OD1 3.32Å; H35-D46 IonicContact CE1-OD1 2.77Å; H35-D46 IonicContact CE1-OD2 3.35Å; H35-D46 IonicContact CG-OD1 2.75Å; H35-D46 VanDerWaalsContact ND1-CG 3.28Å; H35-D46 IonicContact ND1-OD1 3.48Å; H35-D46 PolarHBondContact ND1-OD1 2.76Å; H35-D46 IonicContact ND1-OD2 3.92Å; H35-D46 PolarHBondContact ND1-OD2 2.86Å
47F92.9Very high92Very high19 Ų1966.4 Ų66.48%0.08339%0.385CS..EExtended strand (participates in β ladder)trans-128132.9174-64.1-98000110.9R33 L34 I36 K45 V64 L66R33-F47 CarbonylContact C-O 3.43Å; R33-F47 WeakPolarHBondContact CA-O 3.09Å; L34-F47 HydrophobicContact CB-CB 4.41Å; L34-F47 PolarHBondContact N-O 3.25Å; L34-F47 PolarHBondContact O-N 2.84Å; I36-F47 HydrophobicContact CG1-CD2 3.98Å; I36-F47 HydrophobicContact CG1-CE2 3.7Å; K45-F47 HydrophobicContact CB-CE2 4.12Å; K45-F47 HydrophobicContact CD-CE1 4.29Å; K45-F47 HydrophobicContact CD-CE2 3.58Å; K45-F47 HydrophobicContact CD-CZ 3.43Å; K45-F47 VanDerWaalsContact CD-CZ 3.43Å; K45-F47 HydrophobicContact CG-CD2 4.24Å; K45-F47 HydrophobicContact CG-CE2 3.62Å; K45-F47 HydrophobicContact CG-CZ 3.96Å; K45-F47 VanDerWaalsContact NZ-CZ 3.28Å; F47-V64 HydrophobicContact CB-CG1 4.15Å; F47-V64 HydrophobicContact CB-CG2 4.03Å; F47-V64 HydrophobicContact CD1-CB 4.41Å; F47-V64 HydrophobicContact CD1-CG1 3.86Å; F47-V64 HydrophobicContact CD2-CG1 3.81Å; F47-V64 HydrophobicContact CE1-CG1 4.07Å; F47-V64 HydrophobicContact CE2-CG1 4.04Å; F47-V64 HydrophobicContact CG-CB 4.46Å; F47-V64 HydrophobicContact CG-CG1 3.69Å; F47-V64 HydrophobicContact CG-CG2 4.4Å; F47-V64 HydrophobicContact CZ-CG1 4.12Å; F47-L66 HydrophobicContact CE2-CD2 3.61Å; F47-L66 HydrophobicContact CZ-CD2 3.57Å
48P93.5Very high92Very high66 Ų6663.4 Ų63.443%0.42937%0.369SS..EExtended strand (participates in β ladder)trans-68.5138.2173.727.2-31.7000111.1P30P30-P48 HydrophobicContact CB-CB 3.7Å; P30-P48 HydrophobicContact CG-CB 4.48Å
49L91.9Very high91.9Very high15 Ų1563.1 Ų63.18%0.07936%0.36CS..EExtended strand (participates in β ladder)trans-106.3136.8170.9-62.5176.7000109.5P30 V31 G32 L34 N54 V64 I78 I80P30-L49 CarbonylContact C-O 3.56Å; P30-L49 VanDerWaalsContact CA-O 3.32Å; P30-L49 WeakPolarHBondContact CA-O 3.42Å; V31-L49 PolarHBondContact N-O 2.82Å; G32-L49 PolarHBondContact N-O 3.36Å; G32-L49 PolarHBondContact O-N 2.8Å; L34-L49 HydrophobicContact CB-CD1 4.19Å; L34-L49 HydrophobicContact CB-CD2 4.07Å; L34-L49 HydrophobicContact CB-CG 4.13Å; L49-N54 HydrophobicContact CD2-CB 3.94Å; L49-V64 HydrophobicContact CD2-CG2 4.3Å; L49-I78 HydrophobicContact CD2-CD1 4.33Å; L49-I80 HydrophobicContact CB-CD1 3.76Å; L49-I80 HydrophobicContact CD1-CD1 4.22Å
50H91.4Very high91.8Very high50 Ų5065.7 Ų65.723%0.23137%0.367CS..  trans-112.2165.9-179.1-51.792000110.7V28 N54V28-H50 HydrophobicContact CG1-CB 4.5Å; V28-H50 PolarHBondContact O-CD2 2.93Å; V28-H50 VanDerWaalsContact O-CD2 3.24Å; H50-N54 PolarHBondContact N-OD1 2.85Å; H50-N54 PolarHBondContact O-ND2 2.77Å
51L91.6Very high91.8Very high89 Ų8966.9 Ų66.947%0.46636%0.359SS..SBendtrans-61.6146.1169.7-76.3166.1000110.6V31 I80V31-L51 HydrophobicContact CG1-CD1 4.13Å; V31-L51 HydrophobicContact CG1-CD2 4.29Å; V31-L51 HydrophobicContact CG1-CG 3.7Å; V31-L51 HydrophobicContact CG2-CD2 4.43Å; V31-L51 HydrophobicContact CG2-CG 4.24Å; L51-I80 HydrophobicContact CD2-CG2 4.01Å
52G91.6Very high92Very high31 Ų3162.1 Ų62.132%0.3234%0.339SS..EExtended strand (participates in β ladder)trans87.3-146.2-173.300000112.3N54 E79 I80G52-N54 PolarHBondContact O-ND2 2.83Å; G52-E79 WeakPolarHBondContact O-CA 3.45Å; G52-I80 PolarHBondContact N-O 2.82Å; G52-I80 PolarHBondContact O-N 2.87Å
53K91.9Very high92.1Very high124 Ų12463.6 Ų63.654%0.53934%0.344SS..EExtended strand (participates in β ladder)trans-94.6122.1-168.2-63.1169.9160.2-114.90110.7E77 E79K53-E77 HydrophobicContact CB-CG 4.38Å; K53-E77 WeakPolarHBondContact CB-OE1 3.32Å; K53-E77 WeakPolarHBondContact CD-OE1 3.16Å; K53-E77 VanDerWaalsContact CE-OE1 3.24Å; K53-E77 WeakPolarHBondContact CE-OE1 3.39Å; K53-E77 WeakPolarHBondContact CG-OE1 3.32Å; K53-E77 IonicContact NZ-OE1 3.96Å; K53-E77 PolarHBondContact NZ-OE1 3.49Å; K53-E77 IonicContact NZ-OE2 3.85Å; K53-E79 HydrophobicContact CG-CG 4.34Å
54N93.1Very high92Very high2 Ų258.2 Ų58.21%0.01131%0.309CS..EExtended strand (participates in β ladder)trans-113105.1176.1-58.6-96.9000108.4L49 H50 G52 I78L49-N54 HydrophobicContact CD2-CB 3.94Å; H50-N54 PolarHBondContact N-OD1 2.85Å; H50-N54 PolarHBondContact O-ND2 2.77Å; G52-N54 PolarHBondContact O-ND2 2.83Å; N54-I78 HydrophobicContact CB-CB 4.3Å; N54-I78 WeakPolarHBondContact CB-O 3.47Å; N54-I78 PolarHBondContact N-O 3.42Å; N54-I78 PolarHBondContact ND2-O 3.13Å; N54-I78 PolarHBondContact O-N 2.84Å
55V93.6Very high92Very high35 Ų3553.8 Ų53.821%0.21229%0.292CS..EExtended strand (participates in β ladder)trans-83128.3-178.7-177.30000109.4C62 S63 V64 Q74V55-C62 HydrophobicContact CG1-CB 4.45Å; V55-C62 WeakPolarHBondContact O-CB 3.47Å; V55-S63 PolarHBondContact N-OG 3.18Å; V55-S63 PolarHBondContact O-N 3.24Å; V55-S63 VanDerWaalsContact O-N 3.12Å; V55-V64 PolarHBondContact O-N 2.78Å; V55-Q74 HydrophobicContact CG1-CB 4.37Å; V55-Q74 HydrophobicContact CG1-CG 4.14Å
56V93.6Very high91.9Very high13 Ų1349.5 Ų49.58%0.07928%0.275CS..EExtended strand (participates in β ladder)trans-102.4125.7173.4-174.20000108.3L34 V64 L66 H75 A76 I78L34-V56 HydrophobicContact CD2-CG2 4.24Å; V56-V64 HydrophobicContact CB-CB 4.36Å; V56-V64 HydrophobicContact CG1-CB 4.28Å; V56-V64 HydrophobicContact CG1-CG1 4.18Å; V56-V64 HydrophobicContact CG2-CB 4.02Å; V56-V64 HydrophobicContact CG2-CG2 4.23Å; V56-L66 HydrophobicContact CG1-CD1 3.89Å; V56-H75 WeakPolarHBondContact O-CA 3.41Å; V56-H75 WeakPolarHBondContact O-CB 3.46Å; V56-H75 PolarHBondContact O-N 3.24Å; V56-A76 PolarHBondContact N-O 3.44Å; V56-A76 PolarHBondContact O-N 3.18Å; V56-A76 VanDerWaalsContact O-N 3.13Å; V56-I78 HydrophobicContact CG2-CD1 3.99Å; V56-I78 HydrophobicContact CG2-CG1 4.4Å
57G93.5Very high91.7Very high0 Ų050.9 Ų50.90%029%0.287CS..EExtended strand (participates in β ladder)trans-174.4176.2-17700000114.2V64 A65 L66 K73G57-V64 PolarHBondContact N-O 2.87Å; G57-V64 VanDerWaalsContact N-O 3.1Å; G57-A65 WeakPolarHBondContact O-CA 3.3Å; G57-L66 PolarHBondContact O-N 2.75Å; G57-K73 CarbonylContact C-O 3.6Å; G57-K73 WeakPolarHBondContact CA-O 3.41Å
58R92.7Very high91.6Very high102 Ų10252.5 Ų52.539%0.38529%0.294SS..SBendtrans-78.1-24.3178.8-170.8179.772.5-163.25.1113.1L66 F68 I71 S72 K73R58-L66 VanDerWaalsContact CA-O 3.32Å; R58-L66 WeakPolarHBondContact CA-O 3.47Å; R58-F68 WeakPolarHBondContact CD-O 3.24Å; R58-I71 HydrophobicContact CB-CB 4.47Å; R58-I71 WeakPolarHBondContact CB-O 3.06Å; R58-S72 WeakPolarHBondContact CB-O 3.49Å; R58-S72 PolarHBondContact N-O 3.09Å; R58-K73 PolarHBondContact N-O 3.02Å
59M90.9Very high91.3Very high69 Ų6954.8 Ų54.834%0.3431%0.309SS..SBendtrans-68142.4-179.7-73.3-178.658.600110.8D61 C62 K73M59-D61 WeakPolarHBondContact CE-OD2 3.47Å; M59-D61 PolarHBondContact O-N 3.1Å; M59-C62 WeakPolarHBondContact O-CB 3.47Å; M59-C62 PolarHBondContact O-N 2.82Å; M59-K73 HydrophobicContact CG-CB 3.99Å; M59-K73 HydrophobicContact CG-CG 4.26Å; M59-K73 PolarHBondContact N-O 2.94Å; M59-K73 HydrophobicContact SD-CB 3.88Å; M59-K73 HydrophobicContact SD-CD 4.22Å; M59-K73 HydrophobicContact SD-CG 4.26Å
60P89.3Confident91Very high106 Ų10656.3 Ų56.369%0.68832%0.321SS*.THydrogen-bonded Turntrans-66.3-19.7176.729.2-34.9000112.4C62P60-C62 PolarHBondContact O-N 3.44Å
61D88.6Confident90.9Very high131 Ų13155.4 Ų55.470%0.70132%0.317SS*.THydrogen-bonded Turntrans-79.9-7.6-179.3-41.7-44.7000112.2M59M59-D61 WeakPolarHBondContact CE-OD2 3.47Å; M59-D61 PolarHBondContact O-N 3.1Å
62C89.8Confident90.7Very high16 Ų1652.5 Ų52.511%0.10830%0.304CS..SBendtrans-72.9146.5175.3-65.80000111.7V55 M59 P60 V64 K73V55-C62 HydrophobicContact CG1-CB 4.45Å; V55-C62 WeakPolarHBondContact O-CB 3.47Å; M59-C62 WeakPolarHBondContact O-CB 3.47Å; M59-C62 PolarHBondContact O-N 2.82Å; P60-C62 PolarHBondContact O-N 3.44Å; C62-V64 PolarHBondContact O-N 2.92Å; C62-K73 PolarHBondContact SG-O 3.12Å
63S90.4Very high90.7Very high63 Ų6357.4 Ų57.444%0.44132%0.317SS..SBendtrans-55.3-39.2173.6-42.60000111.8V55V55-S63 PolarHBondContact N-OG 3.18Å; V55-S63 PolarHBondContact O-N 3.24Å; V55-S63 VanDerWaalsContact O-N 3.12Å
64V91.8Very high90.6Very high0 Ų057.1 Ų57.10%032%0.318CS..EExtended strand (participates in β ladder)trans-118.391.3172.3-177.50000108.5L34 F47 L49 V55 V56 G57 C62 L66L34-V64 HydrophobicContact CD2-CB 4.34Å; L34-V64 HydrophobicContact CD2-CG1 3.75Å; L34-V64 HydrophobicContact CD2-CG2 3.94Å; F47-V64 HydrophobicContact CB-CG1 4.15Å; F47-V64 HydrophobicContact CB-CG2 4.03Å; F47-V64 HydrophobicContact CD1-CB 4.41Å; F47-V64 HydrophobicContact CD1-CG1 3.86Å; F47-V64 HydrophobicContact CD2-CG1 3.81Å; F47-V64 HydrophobicContact CE1-CG1 4.07Å; F47-V64 HydrophobicContact CE2-CG1 4.04Å; F47-V64 HydrophobicContact CG-CB 4.46Å; F47-V64 HydrophobicContact CG-CG1 3.69Å; F47-V64 HydrophobicContact CG-CG2 4.4Å; F47-V64 HydrophobicContact CZ-CG1 4.12Å; L49-V64 HydrophobicContact CD2-CG2 4.3Å; V55-V64 PolarHBondContact O-N 2.78Å; V56-V64 HydrophobicContact CB-CB 4.36Å; V56-V64 HydrophobicContact CG1-CB 4.28Å; V56-V64 HydrophobicContact CG1-CG1 4.18Å; V56-V64 HydrophobicContact CG2-CB 4.02Å; V56-V64 HydrophobicContact CG2-CG2 4.23Å; G57-V64 PolarHBondContact N-O 2.87Å; G57-V64 VanDerWaalsContact N-O 3.1Å; C62-V64 PolarHBondContact O-N 2.92Å; V64-L66 HydrophobicContact CG1-CD2 4.25Å; V64-L66 HydrophobicContact CG1-CG 4.12Å; V64-L66 PolarHBondContact O-N 2.84Å
65A92.9Very high90.5Very high25 Ų2558.3 Ų58.321%0.20732%0.323CS..EExtended strand (participates in β ladder)trans-80.8112.1176.900000111.6G57 P67G57-A65 WeakPolarHBondContact O-CA 3.3Å; A65-P67 WeakPolarHBondContact O-CD 3.49Å
66L90.9Very high90.4Very high15 Ų1557 Ų578%0.07932%0.316CS..  trans-114.589.7174.9-60.7-179.3000109.1I36 F47 V56 G57 R58 V64 F68 I71I36-L66 HydrophobicContact CD1-CD1 4.17Å; I36-L66 HydrophobicContact CD1-CD2 4.33Å; I36-L66 HydrophobicContact CG1-CD2 4.01Å; F47-L66 HydrophobicContact CE2-CD2 3.61Å; F47-L66 HydrophobicContact CZ-CD2 3.57Å; V56-L66 HydrophobicContact CG1-CD1 3.89Å; G57-L66 PolarHBondContact O-N 2.75Å; R58-L66 VanDerWaalsContact CA-O 3.32Å; R58-L66 WeakPolarHBondContact CA-O 3.47Å; V64-L66 HydrophobicContact CG1-CD2 4.25Å; V64-L66 HydrophobicContact CG1-CG 4.12Å; V64-L66 PolarHBondContact O-N 2.84Å; L66-F68 HydrophobicContact CB-CD2 3.96Å; L66-F68 HydrophobicContact CB-CE2 4.21Å; L66-F68 HydrophobicContact CD2-CE2 4.35Å; L66-F68 PolarHBondContact O-N 2.81Å; L66-I71 HydrophobicContact CB-CG1 4.45Å
67P90.6Very high90.3Very high97 Ų9757.7 Ų57.763%0.6332%0.318SS*.  trans-7653.3-171.233.7-37.8000112.5A65A65-P67 WeakPolarHBondContact O-CD 3.49Å
68F89.2Confident90.3Very high54 Ų5458.5 Ų58.524%0.23732%0.323CS..  trans-109.7137.4178.7-53.9-55.9000110.2H41 R58 L66 S70 I71H41-F68 HydrophobicContact CB-CD1 3.98Å; H41-F68 HydrophobicContact CB-CD2 4.29Å; H41-F68 HydrophobicContact CB-CE1 3.67Å; H41-F68 HydrophobicContact CB-CE2 4Å; H41-F68 HydrophobicContact CB-CG 4.28Å; H41-F68 HydrophobicContact CB-CZ 3.68Å; H41-F68 VanDerWaalsContact O-CE1 3.3Å; H41-F68 WeakPolarHBondContact O-CE1 3.48Å; H41-F68 WeakPolarHBondContact O-CZ 3.47Å; R58-F68 WeakPolarHBondContact CD-O 3.24Å; L66-F68 HydrophobicContact CB-CD2 3.96Å; L66-F68 HydrophobicContact CB-CE2 4.21Å; L66-F68 HydrophobicContact CD2-CE2 4.35Å; L66-F68 PolarHBondContact O-N 2.81Å; F68-S70 PolarHBondContact O-N 3.16Å; F68-I71 HydrophobicContact CB-CG1 4.08Å; F68-I71 HydrophobicContact CD2-CG1 4.45Å; F68-I71 PolarHBondContact O-N 2.86Å; F68-I71 VanDerWaalsContact O-N 3.09Å
69P87.5Confident90.3Very high113 Ų11355.9 Ų55.973%0.73432%0.315SS*.THydrogen-bonded Turntrans-65.4-23.6-176.625.7-34000113.5I71P69-I71 PolarHBondContact O-N 2.67Å
70S87.1Confident90.4Very high47 Ų4753.1 Ų53.133%0.32930%0.301SS..THydrogen-bonded Turntrans-72.5-13.9175.749.30000114.2F68 N96F68-S70 PolarHBondContact O-N 3.16Å; S70-N96 PolarHBondContact O-ND2 3.36Å; S70-N96 VanDerWaalsContact O-ND2 3.13Å
71I88.4Confident90.4Very high32 Ų3253 Ų5316%0.16429%0.294CS..SBendtrans-98.4136178.9-55.1-62.7000108.8R58 L66 F68 P69 H75R58-I71 HydrophobicContact CB-CB 4.47Å; R58-I71 WeakPolarHBondContact CB-O 3.06Å; L66-I71 HydrophobicContact CB-CG1 4.45Å; F68-I71 HydrophobicContact CB-CG1 4.08Å; F68-I71 HydrophobicContact CD2-CG1 4.45Å; F68-I71 PolarHBondContact O-N 2.86Å; F68-I71 VanDerWaalsContact O-N 3.09Å; P69-I71 PolarHBondContact O-N 2.67Å; I71-H75 HydrophobicContact CG2-CB 3.71Å
72S87.9Confident90.4Very high27 Ų2748 Ų4819%0.18927%0.27CS..  trans-66.5160.9176.2-63.60000111.3R58 Q74R58-S72 WeakPolarHBondContact CB-O 3.49Å; R58-S72 PolarHBondContact N-O 3.09Å; S72-Q74 VanDerWaalsContact C-N 3.3Å; S72-Q74 WeakPolarHBondContact CB-O 3.06Å; S72-Q74 PolarHBondContact O-N 3.26Å
73K90.1Very high90.2Very high134 Ų13455.5 Ų55.558%0.58330%0.297SS*.SBendtrans-50.7-52.3174.1-71-176.9-177.9179.80111.2G57 R58 M59 C62G57-K73 CarbonylContact C-O 3.6Å; G57-K73 WeakPolarHBondContact CA-O 3.41Å; R58-K73 PolarHBondContact N-O 3.02Å; M59-K73 HydrophobicContact CG-CB 3.99Å; M59-K73 HydrophobicContact CG-CG 4.26Å; M59-K73 PolarHBondContact N-O 2.94Å; M59-K73 HydrophobicContact SD-CB 3.88Å; M59-K73 HydrophobicContact SD-CD 4.22Å; M59-K73 HydrophobicContact SD-CG 4.26Å; C62-K73 PolarHBondContact SG-O 3.12Å
74Q89.7Confident90Very high119 Ų11958.6 Ų58.656%0.55631%0.309SS*.SBendtrans-120114.9165.2-65.8175.8-24.400106.3V55 S72V55-Q74 HydrophobicContact CG1-CB 4.37Å; V55-Q74 HydrophobicContact CG1-CG 4.14Å; S72-Q74 VanDerWaalsContact C-N 3.3Å; S72-Q74 WeakPolarHBondContact CB-O 3.06Å; S72-Q74 PolarHBondContact O-N 3.26Å
75H91Very high89.9Confident26 Ų2664.1 Ų64.112%0.1233%0.332CS..  trans-101.6-51.7-171.7-172.584.2000110.7V56 I71 C92 S94V56-H75 WeakPolarHBondContact O-CA 3.41Å; V56-H75 WeakPolarHBondContact O-CB 3.46Å; V56-H75 PolarHBondContact O-N 3.24Å; I71-H75 HydrophobicContact CG2-CB 3.71Å; H75-C92 PolarHBondContact O-N 2.84Å; H75-S94 WeakPolarHBondContact CE1-CB 3.2Å; H75-S94 PolarHBondContact CE1-OG 2.73Å; H75-S94 VanDerWaalsContact CE1-OG 3.25Å; H75-S94 WeakPolarHBondContact ND1-CB 3.38Å
76A92.3Very high89.7Confident8 Ų867 Ų677%0.06636%0.356CS..EExtended strand (participates in β ladder)trans-147.2163.2178.300000110.6V56 L89 R90V56-A76 PolarHBondContact N-O 3.44Å; V56-A76 PolarHBondContact O-N 3.18Å; V56-A76 VanDerWaalsContact O-N 3.13Å; A76-L89 HydrophobicContact CB-CD1 3.96Å; A76-R90 CarbonylContact C-O 3.49Å; A76-R90 WeakPolarHBondContact CA-O 3.35Å; A76-R90 WeakPolarHBondContact CB-O 3.21Å
77E92.3Very high89.8Confident27 Ų2769.1 Ų69.113%0.12637%0.371CS..EExtended strand (participates in β ladder)trans-125.3127.4176.7-173.4179.8169.800108.8K53 R90K53-E77 HydrophobicContact CB-CG 4.38Å; K53-E77 WeakPolarHBondContact CB-OE1 3.32Å; K53-E77 WeakPolarHBondContact CD-OE1 3.16Å; K53-E77 VanDerWaalsContact CE-OE1 3.24Å; K53-E77 WeakPolarHBondContact CE-OE1 3.39Å; K53-E77 WeakPolarHBondContact CG-OE1 3.32Å; K53-E77 IonicContact NZ-OE1 3.96Å; K53-E77 PolarHBondContact NZ-OE1 3.49Å; K53-E77 IonicContact NZ-OE2 3.85Å; E77-R90 PolarHBondContact N-O 2.87Å; E77-R90 PolarHBondContact O-N 3.36Å
78I93.4Very high89.8Confident18 Ų1868.2 Ų68.29%0.09236%0.36CS..EExtended strand (participates in β ladder)trans-106.1109.1173.2-60167.6000107.7L34 L49 N54 V56 I80 P87 I88 L89L34-I78 HydrophobicContact CD1-CD1 4.4Å; L34-I78 HydrophobicContact CD2-CD1 4.25Å; L49-I78 HydrophobicContact CD2-CD1 4.33Å; N54-I78 HydrophobicContact CB-CB 4.3Å; N54-I78 WeakPolarHBondContact CB-O 3.47Å; N54-I78 PolarHBondContact N-O 3.42Å; N54-I78 PolarHBondContact ND2-O 3.13Å; N54-I78 PolarHBondContact O-N 2.84Å; V56-I78 HydrophobicContact CG2-CD1 3.99Å; V56-I78 HydrophobicContact CG2-CG1 4.4Å; I78-I80 HydrophobicContact CG2-CG1 4.18Å; I78-P87 HydrophobicContact CG2-CB 4.05Å; I78-I88 WeakPolarHBondContact CA-O 3.2Å; I78-L89 HydrophobicContact CD1-CD1 4.36Å; I78-L89 HydrophobicContact CG1-CD1 3.54Å
79E92.9Very high89.9Confident47 Ų4770.6 Ų70.622%0.2238%0.375CS..EExtended strand (participates in β ladder)trans-98.3119.9178.1-172.8171.7-155.600110.4G52 K53 L81 P87 I88G52-E79 WeakPolarHBondContact O-CA 3.45Å; K53-E79 HydrophobicContact CG-CG 4.34Å; E79-L81 HydrophobicContact CG-CD2 3.91Å; E79-L81 HydrophobicContact CG-CG 4.36Å; E79-P87 WeakPolarHBondContact O-CA 3.3Å; E79-I88 HydrophobicContact CB-CB 4.45Å; E79-I88 PolarHBondContact N-O 2.82Å; E79-I88 PolarHBondContact O-N 3.25Å
80I92Very high90.1Very high10 Ų1072.2 Ų72.25%0.05137%0.366CS..EExtended strand (participates in β ladder)trans-112.3101.7176.7-51.4-178.6000108.2V31 L49 L51 G52 I78 P87V31-I80 HydrophobicContact CG2-CB 4.46Å; V31-I80 HydrophobicContact CG2-CD1 3.77Å; V31-I80 HydrophobicContact CG2-CG2 3.96Å; L49-I80 HydrophobicContact CB-CD1 3.76Å; L49-I80 HydrophobicContact CD1-CD1 4.22Å; L51-I80 HydrophobicContact CD2-CG2 4.01Å; G52-I80 PolarHBondContact N-O 2.82Å; G52-I80 PolarHBondContact O-N 2.87Å; I78-I80 HydrophobicContact CG2-CG1 4.18Å; I80-P87 HydrophobicContact CD1-CG 4.48Å; I80-P87 HydrophobicContact CG1-CB 4.07Å; I80-P87 HydrophobicContact CG1-CG 4.21Å
81L89.3Confident90.3Very high105 Ų10573.3 Ų73.355%0.5537%0.368SS..  trans-75.7-35.3-176.9-62.7175.3000112.8E79 K85 I88E79-L81 HydrophobicContact CG-CD2 3.91Å; E79-L81 HydrophobicContact CG-CG 4.36Å; L81-K85 HydrophobicContact CB-CD 4.42Å; L81-I88 HydrophobicContact CD1-CD1 4.2Å
82A88.9Confident89.9Confident24 Ų2474.7 Ų74.720%0.19838%0.38CS..  trans-161.3160.4179.900000110.4D84 K85A82-D84 VanDerWaalsContact C-N 3.28Å; A82-D84 WeakPolarHBondContact CB-OD1 3.36Å; A82-D84 PolarHBondContact O-N 2.6Å; A82-K85 HydrophobicContact CB-CB 4.42Å; A82-K85 HydrophobicContact CB-CD 4.23Å; A82-K85 HydrophobicContact CB-CG 4.15Å; A82-K85 PolarHBondContact O-N 3.05Å
83W84.7Confident88.8Confident174 Ų17476.4 Ų76.466%0.65940%0.402SS*.THydrogen-bonded Turntrans-64-30.3-180179.1-81.2000113.3V31 K85V31-W83 HydrophobicContact CB-CE3 3.68Å; V31-W83 HydrophobicContact CB-CZ3 3.96Å; V31-W83 HydrophobicContact CG1-CE3 3.86Å; V31-W83 HydrophobicContact CG1-CZ3 4.33Å; V31-W83 WeakPolarHBondContact O-CZ3 3.33Å; W83-K85 VanDerWaalsContact C-N 3.35Å
84D86.8Confident87.3Confident129 Ų12970.4 Ų70.469%0.6938%0.377SS*.THydrogen-bonded Turntrans-87.4-2.8-179.566.8-55.1000113.6A82A82-D84 VanDerWaalsContact C-N 3.28Å; A82-D84 WeakPolarHBondContact CB-OD1 3.36Å; A82-D84 PolarHBondContact O-N 2.6Å
85K89.4Confident85.7Confident115 Ų11572.6 Ų72.650%0.539%0.392SS..SBendtrans-108.6146.8-177.8-65.6-173-171.7-54.20111L81 A82 W83L81-K85 HydrophobicContact CB-CD 4.42Å; A82-K85 HydrophobicContact CB-CB 4.42Å; A82-K85 HydrophobicContact CB-CD 4.23Å; A82-K85 HydrophobicContact CB-CG 4.15Å; A82-K85 PolarHBondContact O-N 3.05Å; W83-K85 VanDerWaalsContact C-N 3.35Å
86A89.9Confident83.9Confident86 Ų8676 Ų7671%0.71141%0.411SS*.PPolyproline II helixtrans-64.3134.3173.400000110.4
87P91.6Very high82.1Confident59 Ų5981.6 Ų81.638%0.38344%0.444SS..PPolyproline II helixtrans-59.7142.6171.1-25.135.2000112I78 E79 I80I78-P87 HydrophobicContact CG2-CB 4.05Å; E79-P87 WeakPolarHBondContact O-CA 3.3Å; I80-P87 HydrophobicContact CD1-CG 4.48Å; I80-P87 HydrophobicContact CG1-CB 4.07Å; I80-P87 HydrophobicContact CG1-CG 4.21Å
88I91.5Very high80.2Confident78 Ų7883.1 Ų83.140%0.446%0.456SS..EExtended strand (participates in β ladder)trans-102117.6176.2-56.2173.8000108I78 E79 L81 R90I78-I88 WeakPolarHBondContact CA-O 3.2Å; E79-I88 HydrophobicContact CB-CB 4.45Å; E79-I88 PolarHBondContact N-O 2.82Å; E79-I88 PolarHBondContact O-N 3.25Å; L81-I88 HydrophobicContact CD1-CD1 4.2Å; I88-R90 HydrophobicContact CG2-CG 4.07Å
89L92.4Very high78.2Confident105 Ų10586.7 Ų86.755%0.5548%0.483SS..EExtended strand (participates in β ladder)trans-96.1126.6174178.367.7000109.6A76 I78A76-L89 HydrophobicContact CB-CD1 3.96Å; I78-L89 HydrophobicContact CD1-CD1 4.36Å; I78-L89 HydrophobicContact CG1-CD1 3.54Å
90R90.8Very high76.2Confident147 Ų14790.4 Ų90.456%0.55551%0.511SS*.EExtended strand (participates in β ladder)trans-122.9131.9176-56.2-171.667.8-155.5-2.8109.6A76 E77 I88A76-R90 CarbonylContact C-O 3.49Å; A76-R90 WeakPolarHBondContact CA-O 3.35Å; A76-R90 WeakPolarHBondContact CB-O 3.21Å; E77-R90 PolarHBondContact N-O 2.87Å; E77-R90 PolarHBondContact O-N 3.36Å; I88-R90 HydrophobicContact CG2-CG 4.07Å
91D90.9Very high73.9Confident70 Ų7093.3 Ų93.337%0.37454%0.543SS..EExtended strand (participates in β ladder)trans-80.4133.2167.9-177.880.1000109.2G93 S94 P98D91-G93 PolarHBondContact O-N 3.33Å; D91-G93 VanDerWaalsContact OD2-CA 3.31Å; D91-G93 WeakPolarHBondContact OD2-CA 3.42Å; D91-G93 PolarHBondContact OD2-N 2.91Å; D91-S94 VanDerWaalsContact OD1-CB 3.3Å; D91-S94 WeakPolarHBondContact OD1-CB 3.16Å; D91-S94 PolarHBondContact OD1-OG 3.34Å; D91-S94 PolarHBondContact OD2-N 3.22Å; D91-P98 HydrophobicContact CB-CG 4.39Å; D91-P98 WeakPolarHBondContact OD1-CD 3.48Å; D91-P98 WeakPolarHBondContact OD1-CG 3.47Å
92C80.6Confident72Confident60 Ų6094 Ų9441%0.40556%0.555SS.*  trans-91.625.7-176.8-620000112.5H75H75-C92 PolarHBondContact O-N 2.84Å
93G64.8Low69.8Low64 Ų6499.6 Ų99.666%0.6658%0.581SS**  trans79.841.9-173.100000111.3D91D91-G93 PolarHBondContact O-N 3.33Å; D91-G93 VanDerWaalsContact OD2-CA 3.31Å; D91-G93 WeakPolarHBondContact OD2-CA 3.42Å; D91-G93 PolarHBondContact OD2-N 2.91Å
94S58.8Low67.8Low8 Ų896.9 Ų96.96%0.05659%0.589CS.*  trans-65.6139.4177730000110.5H75 D91 N96H75-S94 WeakPolarHBondContact CE1-CB 3.2Å; H75-S94 PolarHBondContact CE1-OG 2.73Å; H75-S94 VanDerWaalsContact CE1-OG 3.25Å; H75-S94 WeakPolarHBondContact ND1-CB 3.38Å; D91-S94 VanDerWaalsContact OD1-CB 3.3Å; D91-S94 WeakPolarHBondContact OD1-CB 3.16Å; D91-S94 PolarHBondContact OD1-OG 3.34Å; D91-S94 PolarHBondContact OD2-N 3.22Å; S94-N96 PolarHBondContact O-N 3.44Å; S94-N96 PolarHBondContact OG-O 3.09Å
95L55.8Low65.6Low164 Ų16495 Ų9586%0.85959%0.592SS**SBendtrans-61.8-16.9179.6-103.7138.6000112.8
96N53Low63.5Low98 Ų9896.3 Ų96.352%0.52460%0.603SS.*SBendtrans-119.391.6177.7-68.7-37.3000108.5S70 S94 P98S70-N96 PolarHBondContact O-ND2 3.36Å; S70-N96 VanDerWaalsContact O-ND2 3.13Å; S94-N96 PolarHBondContact O-N 3.44Å; S94-N96 PolarHBondContact OG-O 3.09Å; N96-P98 WeakPolarHBondContact O-CD 3.35Å
97V54.2Low61.2Low126 Ų12697.9 Ų97.976%0.76461%0.608SS**PPolyproline II helixtrans-46.8121.8179.2-175.90000111.2S99V97-S99 PolarHBondContact O-N 3.13Å
98P52.2Low59.1Low59 Ų59101 Ų10138%0.38362%0.62SS.*PPolyproline II helixtrans-65.6125171.5-17.330000109.4D91 N96D91-P98 HydrophobicContact CB-CG 4.39Å; D91-P98 WeakPolarHBondContact OD1-CD 3.48Å; D91-P98 WeakPolarHBondContact OD1-CG 3.47Å; N96-P98 WeakPolarHBondContact O-CD 3.35Å
99S52.8Low56.9Low93 Ų93103.1 Ų103.165%0.6564%0.639SS**PPolyproline II helixtrans-62.4136.6-179.957.70000111.3V97 G101V97-S99 PolarHBondContact O-N 3.13Å; S99-G101 PolarHBondContact O-N 3.03Å
100P50.2Low54.9Low125 Ų125101.1 Ų101.181%0.81264%0.644SS**THydrogen-bonded Turntrans-68.49.5-173.225.2-33.4000115.9
101G44Very low53Low70 Ų7099.8 Ų99.872%0.72265%0.654SS**THydrogen-bonded Turntrans-88.7-2.4-174.700000116.4S99S99-G101 PolarHBondContact O-N 3.03Å
102C49.1Very low51.2Low119 Ų119102 Ų10280%0.80468%0.675SS**  trans-104.732.4-171.7-127.40000114.3
103L43.3Very low49.7Very low143 Ų143106.3 Ų106.375%0.74969%0.694SS**SBendtrans-9811-177.7-80172.6000115.2
104S42.5Very low49.1Very low117 Ų117108.7 Ų108.782%0.81870%0.7SS**SBendtrans-130.26.7-168.1-49.50000117.3
105A41.1Very low48.4Very low90 Ų90118.5 Ų118.574%0.74474%0.736SS**  trans-109.17-17400000116C107A105-C107 PolarHBondContact O-N 3.06Å
106L44.9Very low48.1Very low142 Ų142121.4 Ų121.474%0.74374%0.736SS**  trans-81.761.5174-61.5179.9000111.2L108L106-L108 PolarHBondContact O-N 2.92Å
107C41.9Very low47.9Very low119 Ų119123.8 Ų123.880%0.80475%0.749SS**  trans-81.392.3158.3-85.60000107.8A105 P109A105-C107 PolarHBondContact O-N 3.06Å; C107-P109 WeakPolarHBondContact O-CD 3.31Å
108L46.9Very low48Very low123 Ų123123.9 Ų123.964%0.64475%0.75SS**PPolyproline II helixtrans-74.7121165.1-69.3170.2000108.3L106 G110L106-L108 PolarHBondContact O-N 2.92Å; L108-G110 PolarHBondContact O-N 2.9Å
109P45.6Very low47.8Very low124 Ų124130.4 Ų130.481%0.80578%0.775SS**PPolyproline II helixtrans-66.7131.1168.126.6-30000109C107C107-P109 WeakPolarHBondContact O-CD 3.31Å
110G50Low47.3Very low63 Ų63130.9 Ų130.965%0.64978%0.779SS**PPolyproline II helixtrans-61165.9-171.900000115L108 S112L108-G110 PolarHBondContact O-N 2.9Å; G110-S112 PolarHBondContact O-N 2.85Å; G110-S112 VanDerWaalsContact O-N 3.17Å
111P51Low47.2Very low118 Ų118130.9 Ų130.977%0.76678%0.776SS**  trans-69.6113.8-173.828-32.6000110.6D113P111-D113 PolarHBondContact O-N 2.91Å; P111-D113 VanDerWaalsContact O-N 3.12Å
112S51.8Low46.9Very low116 Ų116131.2 Ų131.281%0.81178%0.78SS**  trans-72.399.5162.338.50000108.8G110 S114G110-S112 PolarHBondContact O-N 2.85Å; G110-S112 VanDerWaalsContact O-N 3.17Å; S112-S114 PolarHBondContact O-N 3.1Å; S112-S114 VanDerWaalsContact O-N 3.1Å
113D50.4Low47.2Very low152 Ų152136.4 Ų136.481%0.81378%0.782SS**  trans-57.8100.9172.8-149.5-30.6000109.7P111 R115P111-D113 PolarHBondContact O-N 2.91Å; P111-D113 VanDerWaalsContact O-N 3.12Å; D113-R115 PolarHBondContact O-N 3.03Å
114S51.3Low47Very low113 Ų113136.5 Ų136.579%0.7978%0.784SS**  trans-94.984.2168.253.40000108.7S112 R116S112-S114 PolarHBondContact O-N 3.1Å; S112-S114 VanDerWaalsContact O-N 3.1Å; S114-R116 PolarHBondContact O-N 3.15Å
115R44.1Very low47.1Very low214 Ų214136 Ų13681%0.80878%0.78SS**  trans-44.9120.7174-151.7176.3178.8-155-1.2110.9D113 D117D113-R115 PolarHBondContact O-N 3.03Å; R115-D117 PolarHBondContact O-N 3.01Å
116R50.9Low47.6Very low226 Ų226138.1 Ų138.185%0.85378%0.784SS**  trans-66.5119.6173.2-77.1-179.6-80.3-134.3-5.5110.6S114S114-R116 PolarHBondContact O-N 3.15Å
117D48.3Very low48.3Very low148 Ų148137 Ų13779%0.79179%0.785SS**  trans-103.694.6160.1-76-49.6000109.2R115R115-D117 PolarHBondContact O-N 3.01Å
118T54.9Low48.4Very low128 Ų128139.7 Ų139.779%0.78579%0.786SS**  trans-96.1108.3160.650.70000108
119Q49.1Very low48.1Very low195 Ų195138.3 Ų138.391%0.91179%0.793SS**  trans-112.2123.4159.7-87.9-174.552.400110.1
120S42.8Very low48Very low104 Ų104136.9 Ų136.973%0.72779%0.786SS**  trans-100.3148.6-179.3167.30000109.5
121T47.7Very low48Very low125 Ų125140.8 Ų140.877%0.76780%0.797SS**  trans82.4122.2153-55.90000119.2
122G38.1Very low47.3Very low77 Ų77139.3 Ų139.379%0.79480%0.802SS**  trans-175.193159.300000112.4
123R53.9Low46.6Very low227 Ų227137 Ų13786%0.85780%0.798SS**  trans-60.9148.7178.5-61.1161.9161.7176.9-7.4112.6
124N39.6Very low46.5Very low145 Ų145138.7 Ų138.778%0.77581%0.805SS**  163.5142.4109.759.520.9000114.8
125S44.6Very low46Very low106 Ų106137.2 Ų137.274%0.74181%0.808SS**  trans49132.6142.5-42.60000120.4
126T51.1Low45.8Very low135 Ų135131 Ų13183%0.82881%0.811SS**  cis-170.6160.444.831.10000110.7
127P59.1Low45.7Very low118 Ų118124.2 Ų124.277%0.76681%0.811SS**  trans-99.6166.9173.938.1-30.5000114.6
128E44Very low45.6Very low176 Ų176122.7 Ų122.782%0.82281%0.812SS**  trans73.6123154.4-82.4-90.495.700121.5
129A41.6Very low45.5Very low95 Ų95127.5 Ų127.579%0.78582%0.816SS**  trans172.699142.100000107.5
130S44.1Very low45.2Very low94 Ų94127.1 Ų127.166%0.65781%0.811SS**  63.5113.670.7-126.20000116.1
131V48.7Very low45.3Very low145 Ų145127.5 Ų127.588%0.87981%0.814SS**  trans58.6130.7148.8-80.80000124.7
132G36.2Very low45.5Very low86 Ų86134.4 Ų134.489%0.88783%0.834SS**  trans97.8132.8146.100000114.9
133G38.3Very low45.9Very low69 Ų69137.3 Ų137.371%0.71184%0.836SS**  cis167.5164.65.400000108.7
134L48.6Very low45.5Very low187 Ų187132.5 Ų132.598%0.97983%0.834SS**  trans72.9122.3155.8-51.6172000119.9
135G39.3Very low45.8Very low81 Ų81131.8 Ų131.884%0.83584%0.838SS**  trans152.399.5144.400000116.9
136G41.7Very low45.9Very low85 Ų85133.4 Ų133.488%0.87684%0.843SS**  trans63.3114.5149.500000118
137G48.5Very low45.6Very low83 Ų83133.3 Ų133.386%0.85684%0.844SS**  cis81.180.64500000111.1
138S46.6Very low44.7Very low116 Ų116134.3 Ų134.381%0.81185%0.85SS**  trans-160.3127.1140.6-162.70000110.4
139R51.9Low44.7Very low228 Ų228131.3 Ų131.386%0.8685%0.852SS**  trans-120.9121.3177.113.4176.6165.7153.3-2.7104.2
140F43.5Very low44.9Very low188 Ų188134.1 Ų134.183%0.82586%0.857SS**  trans-150113.9154.2-93.3-73.7000109.5
141S44.5Very low45Very low111 Ų111137.4 Ų137.478%0.77687%0.873SS**  trans-83.6141.1155.7-54.60000108.2
142F52.5Low44.7Very low270 Ų270136.7 Ų136.7100%1.18487%0.873SS**  trans-145.60136.6-91.8-73.8000107.7

Retrieved 142 of 142 residues in 195.4 ms (Link to these results)