A0A3Q0KP82_SCHMA Loading...

Putative netrin

AlphaFold DB , UniProt , Accession A0A3Q0KP82, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 841 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
1M55.8Low74.6Confident191 Ų191120.8 Ų120.894%0.94159%0.591SS**  0-64.50-65.1-51.3-80.600111.9L3 L4 F5M1-L3 VanDerWaalsContact C-N 3.31Å; M1-L3 PolarHBondContact O-N 3.24Å; M1-L4 WeakPolarHBondContact O-CB 3.28Å; M1-L4 PolarHBondContact O-N 3.16Å; M1-F5 PolarHBondContact O-N 3.4Å; M1-F5 VanDerWaalsContact O-N 3.14Å
2E61.1Low74.4Confident159 Ų159122.5 Ų122.574%0.74360%0.597SS**Hα-helixtrans-53.6-42.3-177.1-61.6-176.3139.500114.2L4 F5 Y6E2-L4 VanDerWaalsContact C-N 3.26Å; E2-L4 PolarHBondContact O-N 3.35Å; E2-F5 WeakPolarHBondContact O-CA 3.37Å; E2-F5 WeakPolarHBondContact O-CB 3.41Å; E2-F5 PolarHBondContact O-N 3.41Å; E2-Y6 WeakPolarHBondContact O-CD2 3.42Å; E2-Y6 PolarHBondContact O-N 3.33Å
3L73.1Confident74.3Confident140 Ų140123.9 Ų123.973%0.73360%0.599SS**Hα-helixtrans-58.6-35.5176.9-139.688.3000113.1M1 L7M1-L3 VanDerWaalsContact C-N 3.31Å; M1-L3 PolarHBondContact O-N 3.24Å; L3-L7 WeakPolarHBondContact O-CB 3.45Å; L3-L7 PolarHBondContact O-N 2.77Å
4L77.5Confident74.5Confident108 Ų108121.6 Ų121.657%0.56559%0.589SS**Hα-helixtrans-72.1-36.8174.8-74.5164.4000111.3M1 E2 L7 M8M1-L4 WeakPolarHBondContact O-CB 3.28Å; M1-L4 PolarHBondContact O-N 3.16Å; E2-L4 VanDerWaalsContact C-N 3.26Å; E2-L4 PolarHBondContact O-N 3.35Å; L4-L7 PolarHBondContact O-N 3.07Å; L4-M8 WeakPolarHBondContact O-CG 3.22Å; L4-M8 PolarHBondContact O-N 3.24Å
5F78.3Confident73.7Confident148 Ų148119.1 Ų119.165%0.64958%0.58SS**Hα-helixtrans-62.9-47.3174.6-175.7-95.1000111.1M1 E2 L7 M8 V9M1-F5 PolarHBondContact O-N 3.4Å; M1-F5 VanDerWaalsContact O-N 3.14Å; E2-F5 WeakPolarHBondContact O-CA 3.37Å; E2-F5 WeakPolarHBondContact O-CB 3.41Å; E2-F5 PolarHBondContact O-N 3.41Å; F5-L7 VanDerWaalsContact C-N 3.34Å; F5-L7 PolarHBondContact O-N 3.3Å; F5-M8 PolarHBondContact O-N 3.41Å; F5-V9 HydrophobicContact CD1-CG2 4.25Å; F5-V9 HydrophobicContact CE1-CG2 3.94Å; F5-V9 HydrophobicContact CZ-CG2 4.21Å; F5-V9 WeakPolarHBondContact O-CG2 3.35Å; F5-V9 PolarHBondContact O-N 2.98Å
6Y77.5Confident73.2Confident136 Ų136117.1 Ų117.153%0.53358%0.577SS.*Hα-helixtrans-58.2-43.8171.8-87.1-78.3000112.1E2 M8 V9 I10E2-Y6 WeakPolarHBondContact O-CD2 3.42Å; E2-Y6 PolarHBondContact O-N 3.33Å; Y6-M8 PolarHBondContact O-N 2.8Å; Y6-V9 PolarHBondContact O-N 3.22Å; Y6-I10 WeakPolarHBondContact O-CB 3.47Å; Y6-I10 VanDerWaalsContact O-CG1 3.28Å; Y6-I10 WeakPolarHBondContact O-CG1 3.33Å; Y6-I10 PolarHBondContact O-N 3.02Å
7L80.2Confident72.7Confident98 Ų98115.1 Ų115.151%0.51357%0.568SS.*Hα-helixtrans-60.7-43.5177.1-150.883.5000111.9L3 L4 F5 I10 I11L3-L7 WeakPolarHBondContact O-CB 3.45Å; L3-L7 PolarHBondContact O-N 2.77Å; L4-L7 PolarHBondContact O-N 3.07Å; F5-L7 VanDerWaalsContact C-N 3.34Å; F5-L7 PolarHBondContact O-N 3.3Å; L7-I10 PolarHBondContact O-N 3.3Å; L7-I11 HydrophobicContact CD2-CD1 4.22Å; L7-I11 HydrophobicContact CG-CD1 4.15Å; L7-I11 WeakPolarHBondContact O-CB 3.43Å; L7-I11 WeakPolarHBondContact O-CD1 3.46Å; L7-I11 VanDerWaalsContact O-CG1 3.22Å; L7-I11 WeakPolarHBondContact O-CG1 3.28Å; L7-I11 PolarHBondContact O-N 3.38Å
8M78.3Confident71.6Confident135 Ų135114.4 Ų114.467%0.66556%0.563SS**Hα-helixtrans-68.7-36.4178.1-66.6-153104.300112.9L4 F5 Y6 I11 Q12L4-M8 WeakPolarHBondContact O-CG 3.22Å; L4-M8 PolarHBondContact O-N 3.24Å; F5-M8 PolarHBondContact O-N 3.41Å; Y6-M8 PolarHBondContact O-N 2.8Å; M8-I11 PolarHBondContact O-N 3.25Å; M8-Q12 WeakPolarHBondContact O-CG 3.38Å; M8-Q12 PolarHBondContact O-N 3.4Å
9V77.8Confident70.4Confident70 Ų70114.8 Ų114.842%0.42457%0.568SS.*Hα-helixtrans-64.3-43.7173171.10000110.8F5 Y6 Q12 F13F5-V9 HydrophobicContact CD1-CG2 4.25Å; F5-V9 HydrophobicContact CE1-CG2 3.94Å; F5-V9 HydrophobicContact CZ-CG2 4.21Å; F5-V9 WeakPolarHBondContact O-CG2 3.35Å; F5-V9 PolarHBondContact O-N 2.98Å; Y6-V9 PolarHBondContact O-N 3.22Å; V9-Q12 PolarHBondContact O-N 3.16Å; V9-F13 WeakPolarHBondContact O-CB 3.44Å; V9-F13 PolarHBondContact O-N 2.95Å
10I81.6Confident69.2Low65 Ų65115.4 Ų115.433%0.33357%0.573SS.*Hα-helixtrans-63.2-44.5175.8-69.5165.6000110.8Y6 L7 Q12 F13 I14 Y257Y6-I10 WeakPolarHBondContact O-CB 3.47Å; Y6-I10 VanDerWaalsContact O-CG1 3.28Å; Y6-I10 WeakPolarHBondContact O-CG1 3.33Å; Y6-I10 PolarHBondContact O-N 3.02Å; L7-I10 PolarHBondContact O-N 3.3Å; I10-Q12 PolarHBondContact O-N 3.12Å; I10-F13 PolarHBondContact O-N 3.05Å; I10-I14 HydrophobicContact CG2-CD1 3.68Å; I10-I14 HydrophobicContact CG2-CG1 4.31Å; I10-I14 WeakPolarHBondContact O-CB 3.48Å; I10-I14 WeakPolarHBondContact O-CG1 3.25Å; I10-I14 PolarHBondContact O-N 3.39Å; I10-Y257 HydrophobicContact CD1-CE1 4.03Å
11I79.4Confident68Low79 Ų79116.1 Ų116.141%0.40558%0.578SS.*Hα-helixtrans-62.6-41.2176.7-70.6163.1000111.2L7 M8 N15L7-I11 HydrophobicContact CD2-CD1 4.22Å; L7-I11 HydrophobicContact CG-CD1 4.15Å; L7-I11 WeakPolarHBondContact O-CB 3.43Å; L7-I11 WeakPolarHBondContact O-CD1 3.46Å; L7-I11 VanDerWaalsContact O-CG1 3.22Å; L7-I11 WeakPolarHBondContact O-CG1 3.28Å; L7-I11 PolarHBondContact O-N 3.38Å; M8-I11 PolarHBondContact O-N 3.25Å; I11-N15 VanDerWaalsContact O-CB 3.3Å; I11-N15 WeakPolarHBondContact O-CB 3.27Å; I11-N15 PolarHBondContact O-N 2.93Å; I11-N15 PolarHBondContact O-ND2 2.92Å
12Q72.5Confident67.3Low141 Ų141112 Ų11266%0.65956%0.557SS**Hα-helixtrans-63.6-41.5173.3-78.2-169.6-11.900112.2M8 V9 I10 N15 V16M8-Q12 WeakPolarHBondContact O-CG 3.38Å; M8-Q12 PolarHBondContact O-N 3.4Å; V9-Q12 PolarHBondContact O-N 3.16Å; I10-Q12 PolarHBondContact O-N 3.12Å; Q12-N15 PolarHBondContact O-N 3.33Å; Q12-V16 WeakPolarHBondContact O-CG2 3.39Å; Q12-V16 PolarHBondContact O-N 2.8Å
13F72.9Confident65.9Low141 Ų141107 Ų10762%0.61855%0.548SS*.Hα-helixtrans-67.2-42.6179.7-153.1-99.3000111.9V9 I10 V16 I17V9-F13 WeakPolarHBondContact O-CB 3.44Å; V9-F13 PolarHBondContact O-N 2.95Å; I10-F13 PolarHBondContact O-N 3.05Å; F13-V16 PolarHBondContact O-N 2.69Å; F13-I17 HydrophobicContact CD1-CD1 3.73Å; F13-I17 HydrophobicContact CE1-CD1 3.66Å; F13-I17 WeakPolarHBondContact O-CG1 3.49Å; F13-I17 PolarHBondContact O-N 3.33Å
14I77.4Confident64.1Low91 Ų91109.4 Ų109.447%0.46756%0.555SS.*Hα-helixtrans-62.3-46.5173.2-69.1171.2000110.4I10 V16 I17 H18I10-I14 HydrophobicContact CG2-CD1 3.68Å; I10-I14 HydrophobicContact CG2-CG1 4.31Å; I10-I14 WeakPolarHBondContact O-CB 3.48Å; I10-I14 WeakPolarHBondContact O-CG1 3.25Å; I10-I14 PolarHBondContact O-N 3.39Å; I14-V16 VanDerWaalsContact C-N 3.31Å; I14-V16 PolarHBondContact O-N 2.68Å; I14-I17 PolarHBondContact O-N 3.45Å; I14-I17 VanDerWaalsContact O-N 3.16Å; I14-H18 VanDerWaalsContact O-CB 3.28Å; I14-H18 WeakPolarHBondContact O-CB 3.06Å; I14-H18 PolarHBondContact O-N 2.88Å
15N62Low61.9Low84 Ų84111.8 Ų111.845%0.44956%0.563SS.*Hα-helixtrans-62.8-36.9178-74-13.5000112.3I11 Q12 N19I11-N15 VanDerWaalsContact O-CB 3.3Å; I11-N15 WeakPolarHBondContact O-CB 3.27Å; I11-N15 PolarHBondContact O-N 2.93Å; I11-N15 PolarHBondContact O-ND2 2.92Å; Q12-N15 PolarHBondContact O-N 3.33Å; N15-N19 VanDerWaalsContact O-CB 3.23Å; N15-N19 WeakPolarHBondContact O-CB 3.44Å; N15-N19 PolarHBondContact O-N 3.19Å; N15-N19 PolarHBondContact O-ND2 2.89Å
16V66.2Low59.5Low87 Ų87114.5 Ų114.553%0.52757%0.571SS.*Hα-helixtrans-65.6-42.1173.4168.30000111.2Q12 F13 I14 N20Q12-V16 WeakPolarHBondContact O-CG2 3.39Å; Q12-V16 PolarHBondContact O-N 2.8Å; F13-V16 PolarHBondContact O-N 2.69Å; I14-V16 VanDerWaalsContact C-N 3.31Å; I14-V16 PolarHBondContact O-N 2.68Å; V16-N20 PolarHBondContact O-N 2.99Å; V16-N20 PolarHBondContact O-ND2 3.42Å
17I63.7Low57.1Low83 Ų83117 Ų11743%0.42659%0.585SS.*Hα-helixtrans-67.2-47176.8-72.7173.7000111.1F13 I14 N19 N20 L21F13-I17 HydrophobicContact CD1-CD1 3.73Å; F13-I17 HydrophobicContact CE1-CD1 3.66Å; F13-I17 WeakPolarHBondContact O-CG1 3.49Å; F13-I17 PolarHBondContact O-N 3.33Å; I14-I17 PolarHBondContact O-N 3.45Å; I14-I17 VanDerWaalsContact O-N 3.16Å; I17-N19 PolarHBondContact O-N 3.47Å; I17-N20 PolarHBondContact O-N 2.95Å; I17-L21 HydrophobicContact CG2-CD1 3.66Å; I17-L21 HydrophobicContact CG2-CG 4.39Å; I17-L21 WeakPolarHBondContact O-CG 3.08Å; I17-L21 PolarHBondContact O-N 3.45Å
18H53.9Low54.7Low104 Ų104120.5 Ų120.548%0.48160%0.596SS.*Hα-helixtrans-64.3-39.4-177.4-158.6-68.6000112.3I14 N20 L21 H22I14-H18 VanDerWaalsContact O-CB 3.28Å; I14-H18 WeakPolarHBondContact O-CB 3.06Å; I14-H18 PolarHBondContact O-N 2.88Å; H18-N20 VanDerWaalsContact C-N 3.33Å; H18-L21 PolarHBondContact O-N 3.27Å; H18-H22 AromaticContact CE1-CD2 3.25Å; H18-H22 PolarHBondContact CE1-CD2 3.44Å; H18-H22 AromaticContact CE1-NE2 3.38Å; H18-H22 PolarHBondContact CE1-NE2 2.98Å; H18-H22 AromaticContact ND1-CD2 3.4Å; H18-H22 PolarHBondContact ND1-CD2 3.38Å; H18-H22 AromaticContact NE2-NE2 3.99Å; H18-H22 PolarHBondContact O-N 2.9Å; H18-H22 VanDerWaalsContact O-N 3.1Å
19N48.3Very low52.2Low122 Ų122121 Ų12165%0.65260%0.601SS**Hα-helixtrans-72.4-24176.5-71.1-17.3000113.3N15 I17N15-N19 VanDerWaalsContact O-CB 3.23Å; N15-N19 WeakPolarHBondContact O-CB 3.44Å; N15-N19 PolarHBondContact O-N 3.19Å; N15-N19 PolarHBondContact O-ND2 2.89Å; I17-N19 PolarHBondContact O-N 3.47Å
20N47.2Very low49.9Very low125 Ų125127.1 Ų127.167%0.66862%0.618SS**Hα-helixtrans-84.4-31.8173-76.6-69.5000112.4V16 I17 H18V16-N20 PolarHBondContact O-N 2.99Å; V16-N20 PolarHBondContact O-ND2 3.42Å; I17-N20 PolarHBondContact O-N 2.95Å; H18-N20 VanDerWaalsContact C-N 3.33Å
21L42.9Very low47.4Very low131 Ų131130 Ų13069%0.68664%0.64SS**Hα-helixtrans-77-27.7177.5-73.9171.6000113.9I17 H18 G23I17-L21 HydrophobicContact CG2-CD1 3.66Å; I17-L21 HydrophobicContact CG2-CG 4.39Å; I17-L21 WeakPolarHBondContact O-CG 3.08Å; I17-L21 PolarHBondContact O-N 3.45Å; H18-L21 PolarHBondContact O-N 3.27Å; L21-G23 VanDerWaalsContact C-N 3.31Å; L21-G23 PolarHBondContact O-N 3.29Å
22H40.5Very low44.8Very low106 Ų106134.7 Ų134.749%0.49167%0.665SS.*G310 helixtrans-854.2175.8-88.3-88000114.9H18 E24H18-H22 AromaticContact CE1-CD2 3.25Å; H18-H22 PolarHBondContact CE1-CD2 3.44Å; H18-H22 AromaticContact CE1-NE2 3.38Å; H18-H22 PolarHBondContact CE1-NE2 2.98Å; H18-H22 AromaticContact ND1-CD2 3.4Å; H18-H22 PolarHBondContact ND1-CD2 3.38Å; H18-H22 AromaticContact NE2-NE2 3.99Å; H18-H22 PolarHBondContact O-N 2.9Å; H18-H22 VanDerWaalsContact O-N 3.1Å; H22-E24 VanDerWaalsContact C-N 3.32Å; H22-E24 PolarHBondContact O-N 2.91Å
23G33Very low42.8Very low54 Ų54136.6 Ų136.656%0.55767%0.674SS**G310 helixtrans-66-27.4-17900000114.9L21 Q25L21-G23 VanDerWaalsContact C-N 3.31Å; L21-G23 PolarHBondContact O-N 3.29Å; G23-Q25 PolarHBondContact O-N 3.33Å
24E35.3Very low40.7Very low189 Ų189134.5 Ų134.588%0.88368%0.678SS**G310 helixtrans-90.36.9-167.7-61.1-166.1140.300115.7H22H22-E24 VanDerWaalsContact C-N 3.32Å; H22-E24 PolarHBondContact O-N 2.91Å
25Q31Very low38.5Very low159 Ų159138 Ų13874%0.74370%0.697SS**G310 helixtrans-114.1-0.6-174.8-72.4-162-11.700117.2G23 K27G23-Q25 PolarHBondContact O-N 3.33Å; Q25-K27 PolarHBondContact O-N 2.92Å
26Y28.7Very low37Very low204 Ų204145.7 Ų145.780%0.872%0.72SS**  trans-77.682.6176.4-85.6-80.2000112.9F28Y26-F28 PolarHBondContact O-N 3.02Å; Y26-F28 VanDerWaalsContact O-N 3.13Å
27K26.3Very low35.2Very low190 Ų190150.9 Ų150.983%0.82674%0.735SS**  trans-61.2107.4165.3-75.7179.2175.31750110.8Q25Q25-K27 PolarHBondContact O-N 2.92Å
28F30.1Very low33.7Very low171 Ų171155.1 Ų155.175%0.7576%0.757SS**  trans-101.5109.6159.7-102.3-84.4000110.2Y26 Y30Y26-F28 PolarHBondContact O-N 3.02Å; Y26-F28 VanDerWaalsContact O-N 3.13Å; F28-Y30 HydrophobicContact CD1-CE2 4.23Å; F28-Y30 PolarHBondContact O-N 3.14Å
29N25.9Very low32.5Very low144 Ų144158.4 Ų158.477%0.7778%0.777SS**  trans-78.3116.6174.7-74.2-22.1000110.3
30Y28.1Very low31.6Very low200 Ų200162.3 Ų162.378%0.78479%0.789SS**  trans-135.3141.3152.4-78.5-74.2000109.6F28F28-Y30 HydrophobicContact CD1-CE2 4.23Å; F28-Y30 PolarHBondContact O-N 3.14Å
31P29.6Very low30.7Very low124 Ų124166 Ų16681%0.80580%0.799SS**  trans-83.6132.9-163.730.1-32.7000113.5
32L25Very low30.2Very low178 Ų178169.1 Ų169.193%0.93281%0.81SS**  trans-77.7123.1167.6-78.9162.3000110.7
33Q30.6Very low29.7Very low181 Ų181171.6 Ų171.685%0.84683%0.826SS**  trans-128.4130.7159.7-85.4-167.2-15.700112.5
34S29.6Very low29.6Very low98 Ų98177 Ų17769%0.68584%0.842SS**  trans34.1108.5159.8570000119.6
35N30.6Very low29.4Very low164 Ų164175.5 Ų175.588%0.87784%0.84SS**  -154.483.2103.6-105.6-40.3000113.1K37N35-K37 PolarHBondContact O-N 3.26Å
36R29.5Very low29.3Very low246 Ų246178.6 Ų178.693%0.92885%0.846SS**  trans-87.594.8167.4-84.8-176.5170176.5-2.6110.4
37K29Very low29.3Very low195 Ų195173.4 Ų173.485%0.84885%0.846SS**  trans-166.5157.3157-102.8152.6-171.9-179.50108.7N35N35-K37 PolarHBondContact O-N 3.26Å
38I31.9Very low29.4Very low172 Ų172174.2 Ų174.288%0.88285%0.849SS**  trans76.266.7-171.4-46.4164000113.6
39L28.4Very low29.4Very low173 Ų173177.1 Ų177.191%0.90686%0.855SS**  trans-154.950.5162.4-134.8165.1000112.2
40K29.5Very low29.5Very low205 Ų205177.1 Ų177.189%0.89186%0.855SS**  trans-149.266.5176.1-78.1-162.1175.1-174.10112.9
41K29.9Very low29.5Very low203 Ų203176.7 Ų176.788%0.88386%0.86SS**SBendtrans-174.782158.6-112.4-179.4-178.8-176.10111.5
42Q32.2Very low29.5Very low196 Ų196177.3 Ų177.392%0.91686%0.861SS**  trans176.964.1155.9-101.916913.900109.8
43N29Very low29.8Very low157 Ų157174.6 Ų174.684%0.8485%0.848SS**  trans-148.796.6167.7-101.3-19.3000106.5
44N30.8Very low29.9Very low167 Ų167173.8 Ų173.889%0.89384%0.843SS**  trans158.381.6162.8-87.2-9.7000110
45L31.2Very low30.2Very low159 Ų159174.5 Ų174.583%0.83284%0.839SS**  trans-168.9158.8156.9-104.4156.4000107.6
46Y29.2Very low30.5Very low224 Ų224169.4 Ų169.488%0.87882%0.816SS**  trans63.460.1-175.4-62-79.3000116.7
47A28.1Very low30.9Very low95 Ų95163.3 Ų163.379%0.78580%0.799SS**  trans-97.2153145.600000109.8
48K28.6Very low31.4Very low207 Ų207160.6 Ų160.690%0.978%0.783SS**  trans74.790-179.5-55.4177.8175.6178.30117.5
49R30Very low31.9Very low232 Ų232156.5 Ų156.588%0.87576%0.762SS**  -178.7108.5111.1-99.1172.8175.8164.9-1.2113.2
50N28.5Very low32.6Very low143 Ų143153.3 Ų153.377%0.76574%0.741SS**  trans36132.7141.6-52.711.2000122
51H27.5Very low33.2Very low191 Ų191153.4 Ų153.488%0.88474%0.736SS**  trans57.383.8157.6-80.6-82.6000118.8
52V31Very low33.8Very low137 Ų137148.1 Ų148.183%0.8372%0.717SS**  trans-141.1152.8159.8-175.20000109.1H54V52-H54 PolarHBondContact O-N 2.96Å
53D31Very low34.3Very low122 Ų122142.4 Ų142.465%0.65269%0.69SS**  trans-50.4115.1-170.1-81-67.5000117.1N55 S56D53-N55 PolarHBondContact O-N 3.21Å; D53-S56 PolarHBondContact O-N 3.13Å
54H31.9Very low34.7Very low164 Ų164143.3 Ų143.376%0.75969%0.694SS**THydrogen-bonded Turntrans-62.8-20.6174.6-98.5-56.5000114.7V52 S56V52-H54 PolarHBondContact O-N 2.96Å; H54-S56 VanDerWaalsContact C-N 3.32Å; H54-S56 PolarHBondContact O-N 2.92Å
55N37.2Very low35.1Very low112 Ų112138.7 Ų138.760%0.59967%0.671SS**Hα-helixtrans-69.2-27.5178.9-73.3-27000113D53 E57D53-N55 PolarHBondContact O-N 3.21Å; N55-E57 PolarHBondContact O-N 3.47Å
56S36.5Very low35.2Very low57 Ų57137.8 Ų137.840%0.39967%0.667SS.*Hα-helixtrans-71.2-29.8-177.2-174.80000113.2D53 H54 K60D53-S56 PolarHBondContact O-N 3.13Å; H54-S56 VanDerWaalsContact C-N 3.32Å; H54-S56 PolarHBondContact O-N 2.92Å; S56-K60 VanDerWaalsContact O-CE 3.25Å; S56-K60 WeakPolarHBondContact O-CE 3.05Å
57E36.5Very low35.8Very low118 Ų118133.5 Ų133.555%0.55166%0.658SS**Hα-helixtrans-88.1-33.2-176.1-64.5-141.6119.800114.2N55 K60N55-E57 PolarHBondContact O-N 3.47Å; E57-K60 PolarHBondContact O-N 3.38Å
58R39.6Very low36.1Very low138 Ų138136 Ų13652%0.52166%0.658SS.*Hα-helixtrans-67.2-36.4-179.2-93.3178.8159178.7-12113.1K60 E132R58-K60 PolarHBondContact O-N 3.5Å; R58-K60 VanDerWaalsContact O-N 3.12Å; R58-E132 IonicContact CZ-OE1 2.63Å; R58-E132 VanDerWaalsContact CZ-OE1 3.31Å; R58-E132 IonicContact CZ-OE2 3.66Å; R58-E132 IonicContact NH1-OE1 3.61Å; R58-E132 PolarHBondContact NH1-OE1 3.01Å; R58-E132 IonicContact NH1-OE2 3.67Å; R58-E132 IonicContact NH2-OE1 2.64Å; R58-E132 PolarHBondContact NH2-OE1 2.98Å; R58-E132 IonicContact NH2-OE2 3.83Å; R58-E132 PolarHBondContact NH2-OE2 2.75Å
59L42.2Very low36.5Very low86 Ų86130.1 Ų130.145%0.4564%0.643SS.*G310 helixtrans-60.1-21.5176.1-80.1164.9000113.9R61L59-R61 VanDerWaalsContact C-N 3.32Å; L59-R61 PolarHBondContact O-N 3.18Å
60K43.9Very low37.5Very low107 Ų107128.4 Ų128.447%0.46565%0.645SS.*G310 helixtrans-79.80.7-173.5-63.6175-176.4166.70115.2S56 E57 R58 L442S56-K60 VanDerWaalsContact O-CE 3.25Å; S56-K60 WeakPolarHBondContact O-CE 3.05Å; E57-K60 PolarHBondContact O-N 3.38Å; R58-K60 PolarHBondContact O-N 3.5Å; R58-K60 VanDerWaalsContact O-N 3.12Å; K60-L442 HydrophobicContact CG-CD1 4.18Å
61R41.5Very low39Very low207 Ų207128.2 Ų128.278%0.78164%0.644SS**G310 helixtrans-117.6-9.7-170.4-66.5-172-178.3160.36.6117.3L59L59-R61 VanDerWaalsContact C-N 3.32Å; L59-R61 PolarHBondContact O-N 3.18Å
62N43.3Very low41Very low91 Ų91121.2 Ų121.249%0.48762%0.616SS.*SBendtrans-110.113177.1-80.37.6000114.5R92N62-R92 PolarHBondContact ND2-O 2.85Å
63F42.4Very low43.5Very low76 Ų76121.2 Ų121.233%0.33361%0.611SS.*  trans-112.590.4163.8-85.3-102.1000108.7V65 K88 L448F63-V65 PolarHBondContact O-N 3.34Å; F63-V65 VanDerWaalsContact O-N 3.11Å; F63-K88 VanDerWaalsContact CE2-NZ 3.31Å; F63-L448 HydrophobicContact CE1-CD1 4.02Å; F63-L448 HydrophobicContact CE1-CD2 4.4Å; F63-L448 HydrophobicContact CE2-CD1 4.42Å; F63-L448 HydrophobicContact CE2-CD2 4.32Å; F63-L448 HydrophobicContact CZ-CD1 3.93Å; F63-L448 HydrophobicContact CZ-CD2 3.7Å
64L37.1Very low46.3Very low177 Ų177115.5 Ų115.593%0.92758%0.58SS**  trans-68.5100.8157.1-84.5165.5000107.1D66L64-D66 PolarHBondContact O-N 3.17Å
65V40.2Very low48.9Very low70 Ų70112.8 Ų112.842%0.42457%0.568SS.*  trans-70.8121.4165179.80000106.5F63 I67F63-V65 PolarHBondContact O-N 3.34Å; F63-V65 VanDerWaalsContact O-N 3.11Å; V65-I67 HydrophobicContact CB-CG1 4.35Å; V65-I67 HydrophobicContact CG1-CG1 3.99Å; V65-I67 PolarHBondContact O-N 2.86Å
66D33.6Very low51.1Low140 Ų140111.6 Ų111.675%0.74957%0.569SS**  trans-83.992.6176.7-157.1-14.6000108.8L64 N68L64-D66 PolarHBondContact O-N 3.17Å; D66-N68 PolarHBondContact O-N 2.04Å
67I40.8Very low53.2Low134 Ų134112 Ų11269%0.68758%0.582SS**  trans-68.1-1-165.3-71.7165.6000113.1V65V65-I67 HydrophobicContact CB-CG1 4.35Å; V65-I67 HydrophobicContact CG1-CG1 3.99Å; V65-I67 PolarHBondContact O-N 2.86Å
68N34.6Very low55.3Low147 Ų147112.3 Ų112.379%0.78660%0.597SS**  trans-112.953.1-169.7-67.6-48.6000115.3D66D66-N68 PolarHBondContact O-N 2.04Å
69S37.9Very low57.5Low83 Ų83111.2 Ų111.258%0.5860%0.597SS**  trans-146.399.6155.4179.70000112.3N71S69-N71 PolarHBondContact O-N 3.1Å; S69-N71 PolarHBondContact OG-O 3.49Å
70H51Low59.9Low197 Ų197108.8 Ų108.891%0.91259%0.588SS**  trans-76.51.4173.2-86.4-62.6000114.5
71N60Low62.2Low139 Ų139107.9 Ų107.974%0.74358%0.584SS**SBendtrans-91.6122.1171.3-74.2-17.6000110.3S69 L73S69-N71 PolarHBondContact O-N 3.1Å; S69-N71 PolarHBondContact OG-O 3.49Å; N71-L73 PolarHBondContact O-N 3.47Å
72S69.2Low64.7Low43 Ų43101.2 Ų101.230%0.30156%0.562SS.*  trans-62.2131.6172.5164.60000111.3C74 Q75 E453S72-C74 PolarHBondContact O-N 2.84Å; S72-C74 WeakPolarHBondContact OG-CB 3.5Å; S72-C74 PolarHBondContact OG-N 3.27Å; S72-Q75 PolarHBondContact OG-N 2.93Å; S72-E453 VanDerWaalsContact CB-OE2 3.31Å; S72-E453 WeakPolarHBondContact CB-OE2 3.23Å; S72-E453 VanDerWaalsContact OG-CD 3.27Å; S72-E453 PolarHBondContact OG-OE1 3.17Å; S72-E453 PolarHBondContact OG-OE2 3.04Å
73L82.4Confident67.2Low138 Ų13897.2 Ų97.272%0.72354%0.541SS*.THydrogen-bonded Turntrans-78.5-4.1170.5-68.1166.4000112.9N71N71-L73 PolarHBondContact O-N 3.47Å
74C89.7Confident69.6Low1 Ų195.9 Ų95.91%0.00754%0.544CS..THydrogen-bonded Turntrans-93.2-13.4177.6-54.20000113.4S72 S80 F81 C83 E453 H454S72-C74 PolarHBondContact O-N 2.84Å; S72-C74 WeakPolarHBondContact OG-CB 3.5Å; S72-C74 PolarHBondContact OG-N 3.27Å; C74-S80 CarbonylContact O-C 3.51Å; C74-S80 WeakPolarHBondContact O-CA 3.5Å; C74-F81 PolarHBondContact O-N 2.74Å; C74-C83 HydrophobicContact CB-CB 3.78Å; C74-C83 WeakPolarHBondContact CB-SG 3.47Å; C74-C83 WeakPolarHBondContact SG-CB 3.24Å; C74-C83 CovalentContact SG-SG 2.01Å; C74-C83 PolarHBondContact SG-SG 2.92Å; C74-E453 HydrophobicContact CB-CB 4.21Å; C74-E453 HydrophobicContact CB-CG 4.5Å; C74-E453 PolarHBondContact SG-OE1 2.94Å; C74-H454 PolarHBondContact O-NE2 3.18Å
75Q87.4Confident72.4Confident108 Ų10887.7 Ų87.751%0.50550%0.501SS..EExtended strand (participates in β ladder)trans-140.1132.2-174.6-176.6173.6-22.500112.4S72 G77 Q79S72-Q75 PolarHBondContact OG-N 2.93Å; Q75-G77 WeakPolarHBondContact CG-O 3.2Å; Q75-G77 PolarHBondContact NE2-O 2.99Å; Q75-Q79 WeakPolarHBondContact CA-O 3.46Å
76S83.7Confident75Confident87 Ų8788.7 Ų88.761%0.60851%0.509SS*.EExtended strand (participates in β ladder)trans-125.7117.5168.7-168.90000109.7S78 Q79S76-S78 PolarHBondContact O-N 3.29Å; S76-Q79 PolarHBondContact N-O 2.78Å; S76-Q79 PolarHBondContact O-N 3.44Å
77G80.4Confident77.9Confident66 Ų6686.1 Ų86.168%0.6849%0.492SS*.THydrogen-bonded Turntrans57.6-123.6-170.200000111.7Q75Q75-G77 WeakPolarHBondContact CG-O 3.2Å; Q75-G77 PolarHBondContact NE2-O 2.99Å
78S79.9Confident80.4Confident123 Ų12383 Ų8386%0.8647%0.473SS*.THydrogen-bonded Turntrans-92.32175.861.20000114.2S76S76-S78 PolarHBondContact O-N 3.29Å
79Q87.2Confident83.3Confident115 Ų11577.9 Ų77.954%0.53745%0.446SS..EExtended strand (participates in β ladder)trans-105130.2-176.5-172.7173.3-6.400111.1Q75 S76 F81Q75-Q79 WeakPolarHBondContact CA-O 3.46Å; S76-Q79 PolarHBondContact N-O 2.78Å; S76-Q79 PolarHBondContact O-N 3.44Å; Q79-F81 HydrophobicContact CB-CE2 3.71Å; Q79-F81 HydrophobicContact CB-CZ 3.86Å; Q79-F81 HydrophobicContact CG-CD2 4.34Å; Q79-F81 HydrophobicContact CG-CE1 4.02Å; Q79-F81 HydrophobicContact CG-CE2 3.63Å; Q79-F81 HydrophobicContact CG-CZ 3.46Å; Q79-F81 VanDerWaalsContact CG-CZ 3.46Å; Q79-F81 WeakPolarHBondContact O-CD2 3.39Å; Q79-F81 VanDerWaalsContact O-CE2 3.23Å; Q79-F81 WeakPolarHBondContact O-CE2 3.21Å
80S92.1Very high86Confident35 Ų3574.5 Ų74.525%0.24542%0.421CS..EExtended strand (participates in β ladder)trans-94147.6172.4-58.70000111.4C74C74-S80 CarbonylContact O-C 3.51Å; C74-S80 WeakPolarHBondContact O-CA 3.5Å
81F92.9Very high88.1Confident88 Ų8865.1 Ų65.139%0.38638%0.378SS..  trans-137.5150.4-174.4-60.7-91.9000110.3C74 Q79 C83 H454C74-F81 PolarHBondContact O-N 2.74Å; Q79-F81 HydrophobicContact CB-CE2 3.71Å; Q79-F81 HydrophobicContact CB-CZ 3.86Å; Q79-F81 HydrophobicContact CG-CD2 4.34Å; Q79-F81 HydrophobicContact CG-CE1 4.02Å; Q79-F81 HydrophobicContact CG-CE2 3.63Å; Q79-F81 HydrophobicContact CG-CZ 3.46Å; Q79-F81 VanDerWaalsContact CG-CZ 3.46Å; Q79-F81 WeakPolarHBondContact O-CD2 3.39Å; Q79-F81 VanDerWaalsContact O-CE2 3.23Å; Q79-F81 WeakPolarHBondContact O-CE2 3.21Å; F81-C83 PolarHBondContact O-N 3.4Å; F81-C83 VanDerWaalsContact O-N 3.16Å; F81-H454 PolarHBondContact O-CE1 3.03Å; F81-H454 PolarHBondContact O-NE2 2.82Å
82Q94Very high89.8Confident67 Ų6764.5 Ų64.531%0.31337%0.365SS..  trans-57.8122.2171.7174.2-178.254.600110.7A476 T477Q82-A476 HydrophobicContact CB-CB 4Å; Q82-A476 HydrophobicContact CG-CB 4.13Å; Q82-A476 PolarHBondContact NE2-O 2.95Å; Q82-T477 VanDerWaalsContact CB-O 3.25Å; Q82-T477 WeakPolarHBondContact CB-O 3.42Å
83C94.7Very high90.8Very high8 Ų864.3 Ų64.35%0.05437%0.369CS..BIsolated β-bridgetrans-123.3143.4177.254.70000109.7C74 F81 G435 A437C74-C83 HydrophobicContact CB-CB 3.78Å; C74-C83 WeakPolarHBondContact CB-SG 3.47Å; C74-C83 WeakPolarHBondContact SG-CB 3.24Å; C74-C83 CovalentContact SG-SG 2.01Å; C74-C83 PolarHBondContact SG-SG 2.92Å; F81-C83 PolarHBondContact O-N 3.4Å; F81-C83 VanDerWaalsContact O-N 3.16Å; C83-G435 PolarHBondContact N-O 2.99Å; C83-G435 VanDerWaalsContact N-O 3.13Å; C83-G435 CarbonylContact O-C 3.58Å; C83-G435 WeakPolarHBondContact O-CA 3.32Å; C83-G435 VanDerWaalsContact O-O 3.07Å; C83-A437 CarbonylContact C-O 3.49Å
84A93.9Very high91.4Very high47 Ų4758.9 Ų58.939%0.38834%0.342SS..  trans-143.6148.1-178.900000110.7A437A84-A437 CarbonylContact C-O 3.57Å; A84-A437 VanDerWaalsContact CA-O 3.26Å; A84-A437 WeakPolarHBondContact CA-O 3.28Å; A84-A437 PolarHBondContact N-O 2.98Å
85P95.2Very high91.6Very high5 Ų561.5 Ų61.53%0.03236%0.361CS..PPolyproline II helixtrans-55.4151.8175-26.737.1000112.3R430 C431 C433 A437 S438P85-R430 PolarHBondContact O-NH1 3.41Å; P85-C431 HydrophobicContact CB-CB 4.07Å; P85-C431 HydrophobicContact CG-CB 4.03Å; P85-C433 HydrophobicContact CG-CB 4.32Å; P85-C433 WeakPolarHBondContact CG-SG 3.3Å; P85-A437 WeakPolarHBondContact CD-O 3.19Å; P85-S438 WeakPolarHBondContact CA-O 3.39Å
86P94.1Very high92Very high92 Ų9256.5 Ų56.560%0.59734%0.337SS*.PPolyproline II helixtrans-56.6149.6179.822.6-33.6000111.7R430P86-R430 WeakPolarHBondContact O-CB 3.42Å
87F94.9Very high92.6Very high86 Ų8659.6 Ų59.638%0.37734%0.337SS..PPolyproline II helixtrans-76134.9168.8-176.7-94.5000108.8Y170 Y171 G428 G429F87-Y170 HydrophobicContact CD2-CD2 4.16Å; F87-Y170 HydrophobicContact CD2-CE2 4.26Å; F87-Y170 HydrophobicContact CD2-CG 4.43Å; F87-Y170 HydrophobicContact CE2-CD1 4.26Å; F87-Y170 AromaticContact CE2-CD2 3.73Å; F87-Y170 HydrophobicContact CE2-CD2 3.73Å; F87-Y170 HydrophobicContact CE2-CE2 4.29Å; F87-Y170 AromaticContact CE2-CG 3.74Å; F87-Y170 HydrophobicContact CE2-CG 3.74Å; F87-Y171 HydrophobicContact CE1-CE1 4.31Å; F87-Y171 HydrophobicContact CZ-CD1 4.36Å; F87-Y171 AromaticContact CZ-CE1 3.81Å; F87-Y171 HydrophobicContact CZ-CE1 3.81Å; F87-G428 VanDerWaalsContact CE2-C 3.43Å; F87-G428 VanDerWaalsContact CZ-C 3.48Å; F87-G428 VanDerWaalsContact CZ-CA 3.48Å; F87-G429 WeakPolarHBondContact CA-O 3.47Å; F87-G429 WeakPolarHBondContact CD2-O 3.32Å; F87-G429 VanDerWaalsContact CE2-N 3.31Å
88K93.7Very high93.3Very high69 Ų6957 Ų5730%0.331%0.308SS..EExtended strand (participates in β ladder)trans-153171.3174.163.1169.2-170.4174.90110.7F63 I90 G429F63-K88 VanDerWaalsContact CE2-NZ 3.31Å; K88-I90 HydrophobicContact CG-CG2 4.12Å; K88-G429 PolarHBondContact N-O 2.6Å; K88-G429 PolarHBondContact O-N 2.77Å
89D95.1Very high94.1Very high39 Ų3954.3 Ų54.321%0.20929%0.287CS..EExtended strand (participates in β ladder)trans-66.5129154.717828.1000109.8S91 R92 I427D89-S91 PolarHBondContact OD1-N 3.16Å; D89-S91 PolarHBondContact OD1-OG 2.98Å; D89-R92 WeakPolarHBondContact OD2-CB 3.24Å; D89-R92 PolarHBondContact OD2-N 3.36Å; D89-I427 WeakPolarHBondContact CA-O 3.48Å; D89-I427 PolarHBondContact OD1-N 3.38Å
90I95.1Very high94.4Very high12 Ų1250.1 Ų50.16%0.06227%0.27CS..SBendtrans-105.9-10.6-175.474.7-172.1000113.5K88 L163 F167 V169 I427K88-I90 HydrophobicContact CG-CG2 4.12Å; I90-L163 HydrophobicContact CD1-CD1 3.56Å; I90-L163 HydrophobicContact CG1-CD1 3.96Å; I90-L163 HydrophobicContact CG1-CD2 4.25Å; I90-F167 HydrophobicContact CB-CD1 4.13Å; I90-F167 HydrophobicContact CB-CE1 4.07Å; I90-F167 HydrophobicContact CD1-CB 3.66Å; I90-F167 HydrophobicContact CD1-CD1 3.74Å; I90-F167 HydrophobicContact CD1-CD2 4.29Å; I90-F167 HydrophobicContact CD1-CE1 4.47Å; I90-F167 HydrophobicContact CD1-CG 3.66Å; I90-F167 HydrophobicContact CG1-CD1 4.5Å; I90-F167 HydrophobicContact CG2-CD1 3.74Å; I90-F167 HydrophobicContact CG2-CE1 3.82Å; I90-V169 HydrophobicContact CD1-CG2 3.77Å; I90-I427 HydrophobicContact CD1-CB 4.47Å; I90-I427 HydrophobicContact CD1-CG2 3.72Å; I90-I427 HydrophobicContact CG1-CB 3.88Å; I90-I427 HydrophobicContact CG1-CG2 3.69Å; I90-I427 WeakPolarHBondContact CG1-O 3.12Å; I90-I427 PolarHBondContact N-O 2.93Å
91S95Very high94.5Very high0 Ų049.7 Ų49.70%027%0.266CS..SBendtrans-85.6-22.2173.646.60000112.8D89 G93 V94 T135 I425 I427D89-S91 PolarHBondContact OD1-N 3.16Å; D89-S91 PolarHBondContact OD1-OG 2.98Å; S91-G93 PolarHBondContact O-N 3.36Å; S91-V94 WeakPolarHBondContact O-CB 3.37Å; S91-V94 WeakPolarHBondContact O-CG2 3.35Å; S91-V94 PolarHBondContact O-N 2.91Å; S91-T135 WeakPolarHBondContact O-CB 3.19Å; S91-T135 WeakPolarHBondContact O-CG2 3.46Å; S91-I425 WeakPolarHBondContact CB-O 3.45Å; S91-I425 PolarHBondContact OG-O 3.41Å; S91-I427 PolarHBondContact OG-N 2.9Å
92R94.4Very high94.4Very high125 Ų12545.8 Ų45.847%0.47225%0.249SC..THydrogen-bonded Turntrans-47.7108.1-177-158.5166175.8-169.4-7.8115.6N62 D89 T135 D136N62-R92 PolarHBondContact ND2-O 2.85Å; D89-R92 WeakPolarHBondContact OD2-CB 3.24Å; D89-R92 PolarHBondContact OD2-N 3.36Å; R92-T135 CarbonylContact C-O 3.55Å; R92-T135 WeakPolarHBondContact CA-O 3.48Å; R92-D136 WeakPolarHBondContact CG-O 3.46Å; R92-D136 PolarHBondContact NE-O 2.92Å
93G91.9Very high94.2Very high39 Ų3942.9 Ų42.940%0.40224%0.237SC..THydrogen-bonded Turntrans79.410.7-178.300000115.1S91 T135S91-G93 PolarHBondContact O-N 3.36Å; G93-T135 PolarHBondContact N-O 3.49Å
94V93.5Very high93.7Very high24 Ų2447.7 Ų47.715%0.14526%0.259CS..PPolyproline II helixtrans-86.1124.5172.1-176.80000108.6S91 V96 T135 I161 S162 L163S91-V94 WeakPolarHBondContact O-CB 3.37Å; S91-V94 WeakPolarHBondContact O-CG2 3.35Å; S91-V94 PolarHBondContact O-N 2.91Å; V94-V96 PolarHBondContact O-N 2.95Å; V94-T135 PolarHBondContact O-OG1 3.5Å; V94-T135 VanDerWaalsContact O-OG1 3.11Å; V94-I161 HydrophobicContact CB-CG2 4.17Å; V94-I161 HydrophobicContact CG1-CG2 3.71Å; V94-S162 WeakPolarHBondContact CG1-O 3.42Å; V94-L163 HydrophobicContact CG2-CD2 4.35Å
95S93.8Very high93.3Very high57 Ų5753.8 Ų53.840%0.39928%0.279SS..PPolyproline II helixtrans-57.6128.9-179.5-166.50000111.8
96V96.3Very high93Very high2 Ų257.4 Ų57.41%0.01230%0.295CS..EExtended strand (participates in β ladder)trans-98.8120.9176.7-1710000109.7V94 S131 L134 T135 L159 I161V94-V96 PolarHBondContact O-N 2.95Å; V96-S131 VanDerWaalsContact O-CB 3.3Å; V96-S131 WeakPolarHBondContact O-CB 3.45Å; V96-S131 PolarHBondContact O-OG 3.06Å; V96-L134 HydrophobicContact CB-CD1 4.21Å; V96-L134 HydrophobicContact CG1-CD1 3.86Å; V96-L134 HydrophobicContact CG2-CB 3.94Å; V96-L134 HydrophobicContact CG2-CD1 4.42Å; V96-T135 HydrophobicContact CG2-CG2 3.52Å; V96-L159 HydrophobicContact CG1-CB 4.13Å; V96-L159 HydrophobicContact CG1-CD2 4.41Å; V96-I161 HydrophobicContact CB-CG1 4.26Å; V96-I161 HydrophobicContact CG1-CD1 4.36Å; V96-I161 HydrophobicContact CG1-CG1 3.86Å; V96-I161 HydrophobicContact CG2-CD1 3.83Å; V96-I161 HydrophobicContact CG2-CG1 3.85Å
97Y96.5Very high92.7Very high153 Ų15355.1 Ų55.160%0.628%0.281SS*.EExtended strand (participates in β ladder)trans-81.4118.5170.4174.8-100.8000109.9T99 L159 T160Y97-T99 HydrophobicContact CE1-CG2 3.81Å; Y97-L159 CarbonylContact O-C 3.42Å; Y97-L159 WeakPolarHBondContact O-CA 3.13Å; Y97-T160 PolarHBondContact N-O 3.4Å; Y97-T160 PolarHBondContact O-N 3.5Å
98S95.9Very high92.5Very high11 Ų1152 Ų528%0.07727%0.267CS..EExtended strand (participates in β ladder)trans-103.9143.8171.2-175.80000110.8S100 N158S98-S100 VanDerWaalsContact C-N 3.31Å; S98-S100 PolarHBondContact OG-N 3.09Å; S98-S100 VanDerWaalsContact OG-N 3.12Å; S98-S100 PolarHBondContact OG-O 2.71Å; S98-N158 CarbonylContact C-O 3.59Å; S98-N158 WeakPolarHBondContact CA-O 3.46Å
99T95.1Very high92.3Very high67 Ų6750.5 Ų50.541%0.41126%0.263SS..SBendtrans-85.91.216964.10000113.9Y97 N158Y97-T99 HydrophobicContact CE1-CG2 3.81Å; T99-N158 HydrophobicContact CG2-CB 3.85Å; T99-N158 PolarHBondContact N-O 2.03Å; T99-N158 PolarHBondContact OG1-N 3.45Å
100S93.7Very high92Very high26 Ų2648.8 Ų48.818%0.18225%0.254CS..  trans-159.9122.1173.5176.90000110S98 W146 G149S98-S100 VanDerWaalsContact C-N 3.31Å; S98-S100 PolarHBondContact OG-N 3.09Å; S98-S100 VanDerWaalsContact OG-N 3.12Å; S98-S100 PolarHBondContact OG-O 2.71Å; S100-W146 VanDerWaalsContact O-CZ2 3.29Å; S100-W146 WeakPolarHBondContact O-CZ2 3.43Å; S100-G149 PolarHBondContact OG-N 3.44Å
101T93.8Very high91.6Very high27 Ų2748.7 Ų48.717%0.16625%0.254CS..  trans-130.5139.7171.8-52.10000108.7E104 F129T101-E104 WeakPolarHBondContact O-CB 3.47Å; T101-F129 VanDerWaalsContact CG2-O 3.29Å; T101-F129 WeakPolarHBondContact CG2-O 3.43Å
102C92.3Very high90.9Very high5 Ų552.5 Ų52.53%0.03427%0.268CS..THydrogen-bonded Turntrans-65.1155.3179.4650000111.6E104 Q108 L110 C120 F129 A147 S148C102-E104 PolarHBondContact O-N 3.19Å; C102-E104 VanDerWaalsContact O-N 3.08Å; C102-Q108 VanDerWaalsContact CB-OE1 3.23Å; C102-L110 HydrophobicContact CB-CD2 4.28Å; C102-C120 HydrophobicContact CB-CB 3.77Å; C102-C120 WeakPolarHBondContact CB-SG 3.18Å; C102-C120 PolarHBondContact O-SG 2.78Å; C102-C120 WeakPolarHBondContact SG-CB 3.46Å; C102-C120 CovalentContact SG-SG 2.03Å; C102-C120 PolarHBondContact SG-SG 2.85Å; C102-F129 WeakPolarHBondContact SG-CB 3.47Å; C102-A147 PolarHBondContact N-O 2.97Å; C102-S148 WeakPolarHBondContact CB-O 3.02Å
103G88.4Confident89.8Confident6 Ų648.8 Ų48.86%0.06226%0.261CS..THydrogen-bonded Turntrans74.1-9.4177.200000115.9Q106 Q108G103-Q106 CarbonylContact C-O 3.53Å; G103-Q106 VanDerWaalsContact CA-O 3.25Å; G103-Q106 WeakPolarHBondContact CA-O 3.38Å; G103-Q108 VanDerWaalsContact N-OE1 3.12Å
104E85.6Confident88.8Confident110 Ų11055 Ų5551%0.51429%0.285SS..SBendtrans-69.1-38.9-172.4-175.4171.5-173.700113.6T101 C102T101-E104 WeakPolarHBondContact O-CB 3.47Å; C102-E104 PolarHBondContact O-N 3.19Å; C102-E104 VanDerWaalsContact O-N 3.08Å
105H84.9Confident87.9Confident175 Ų17560.4 Ų60.481%0.8132%0.318SS*.SBendtrans-98.6-34.5176.4-58.1-28.9000113.3
106Q87.8Confident87.5Confident80 Ų8061.4 Ų61.437%0.37432%0.319SS..SBendtrans-158154.9177.463.3175.3106.200109.9G103G103-Q106 CarbonylContact C-O 3.53Å; G103-Q106 VanDerWaalsContact CA-O 3.25Å; G103-Q106 WeakPolarHBondContact CA-O 3.38Å
107P89.4Confident87Confident45 Ų4563.8 Ų63.829%0.29234%0.336SS..  trans-55.8141171.9-24.535.2000112.7L119 P411 K412P107-L119 HydrophobicContact CB-CD1 4.07Å; P107-P411 HydrophobicContact CB-CB 4.04Å; P107-P411 VanDerWaalsContact O-CA 3.3Å; P107-P411 WeakPolarHBondContact O-CA 3.4Å; P107-K412 PolarHBondContact O-N 3.5Å; P107-K412 VanDerWaalsContact O-N 3.12Å
108Q90Very high86.5Confident19 Ų1959.4 Ų59.49%0.08932%0.321CS..EExtended strand (participates in β ladder)trans-137.2138.5-177-77.5163-11.200110.4C102 G103 C120 K412 L414C102-Q108 VanDerWaalsContact CB-OE1 3.23Å; G103-Q108 VanDerWaalsContact N-OE1 3.12Å; Q108-C120 PolarHBondContact N-O 3.23Å; Q108-C120 PolarHBondContact O-N 3.29Å; Q108-K412 CarbonylContact C-O 3.48Å; Q108-K412 VanDerWaalsContact CA-O 3.28Å; Q108-K412 WeakPolarHBondContact CA-O 3.43Å; Q108-K412 HydrophobicContact CG-CB 4.24Å; Q108-L414 HydrophobicContact CB-CD1 4.21Å; Q108-L414 HydrophobicContact CG-CD1 4.18Å
109N89.1Confident86.1Confident38 Ų3862.7 Ų62.720%0.20334%0.337CS..EExtended strand (participates in β ladder)trans-98.7109.2175-87.7-7.1000109.2C117 L119 P411 K412 I413 L414N109-C117 HydrophobicContact CB-CB 4.41Å; N109-L119 WeakPolarHBondContact OD1-CD1 3Å; N109-P411 WeakPolarHBondContact ND2-CG 3.35Å; N109-K412 PolarHBondContact N-O 3.29Å; N109-I413 HydrophobicContact CB-CG1 4.17Å; N109-L414 PolarHBondContact O-N 3.27Å
110L89.1Confident85.8Confident4 Ų459.7 Ų59.72%0.02132%0.319CS..EExtended strand (participates in β ladder)trans-84.9108.9177.5-56.3-173.9000109.8C102 C117 Q118 C120 F129 A147 L414 F419C102-L110 HydrophobicContact CB-CD2 4.28Å; L110-C117 CarbonylContact O-C 3.02Å; L110-C117 VanDerWaalsContact O-CA 3.27Å; L110-C117 WeakPolarHBondContact O-CA 3.31Å; L110-Q118 PolarHBondContact N-O 3.36Å; L110-Q118 PolarHBondContact O-N 3.35Å; L110-C120 HydrophobicContact CD1-CB 4.18Å; L110-C120 HydrophobicContact CG-CB 4.13Å; L110-F129 HydrophobicContact CD1-CD1 4.27Å; L110-F129 HydrophobicContact CD1-CD2 4.03Å; L110-F129 HydrophobicContact CD1-CE1 4.14Å; L110-F129 HydrophobicContact CD1-CE2 3.87Å; L110-F129 HydrophobicContact CD1-CG 4.23Å; L110-F129 HydrophobicContact CD1-CZ 3.92Å; L110-A147 HydrophobicContact CD1-CB 3.63Å; L110-L414 HydrophobicContact CD2-CB 4.21Å; L110-L414 HydrophobicContact CD2-CD1 3.84Å; L110-L414 HydrophobicContact CD2-CG 4.47Å; L110-F419 HydrophobicContact CB-CE1 4.09Å; L110-F419 HydrophobicContact CB-CE2 4.31Å; L110-F419 HydrophobicContact CB-CZ 3.83Å; L110-F419 HydrophobicContact CD1-CD2 4.39Å; L110-F419 HydrophobicContact CD1-CE2 4.09Å; L110-F419 HydrophobicContact CD1-CZ 4.44Å; L110-F419 HydrophobicContact CD2-CD1 4.02Å; L110-F419 HydrophobicContact CD2-CD2 4.25Å; L110-F419 HydrophobicContact CD2-CE1 4.15Å; L110-F419 HydrophobicContact CD2-CE2 4.38Å; L110-F419 HydrophobicContact CD2-CG 4.07Å; L110-F419 HydrophobicContact CD2-CZ 4.33Å; L110-F419 HydrophobicContact CG-CZ 4.43Å
111C86.2Confident85.5Confident9 Ų959.3 Ų59.36%0.06132%0.316CS..EExtended strand (participates in β ladder)trans-109.4118.6-171.7-60.90000112.6N116 C117 L414 S415 E416C111-N116 WeakPolarHBondContact CA-O 3.41Å; C111-C117 HydrophobicContact CB-CB 4.11Å; C111-C117 WeakPolarHBondContact CB-SG 3.3Å; C111-C117 WeakPolarHBondContact SG-CB 3.26Å; C111-C117 CovalentContact SG-SG 2.04Å; C111-C117 PolarHBondContact SG-SG 3.48Å; C111-L414 PolarHBondContact N-O 3.48Å; C111-S415 CarbonylContact O-C 3.53Å; C111-E416 PolarHBondContact O-N 3.47Å
112R80.2Confident85Confident80 Ų8061.9 Ų61.930%0.30233%0.332SS..EExtended strand (participates in β ladder)trans-80-28.9168.1-176.8177.5171.7-179-7.5111.5N116 I179 M271 E416R112-N116 PolarHBondContact N-O 3.43Å; R112-I179 HydrophobicContact CB-CG2 4.27Å; R112-M271 PolarHBondContact NE-O 3Å; R112-M271 VanDerWaalsContact NE-O 3.16Å; R112-M271 PolarHBondContact NH2-O 3.08Å; R112-E416 WeakPolarHBondContact CG-OE2 3.11Å
113S73.3Confident84.3Confident48 Ų4868.5 Ų68.534%0.33637%0.367SS..EExtended strand (participates in β ladder)trans-146.1167.4167.767.90000108.9T115 N116S113-T115 PolarHBondContact O-N 3.15Å; S113-T115 PolarHBondContact OG-N 3.43Å; S113-T115 PolarHBondContact OG-OG1 3.39Å; S113-N116 PolarHBondContact O-N 2.69Å; S113-N116 WeakPolarHBondContact OG-CB 3.28Å; S113-N116 PolarHBondContact OG-N 3.09Å; S113-N116 VanDerWaalsContact OG-N 3.12Å
114N69.8Low83.5Confident169 Ų16969.7 Ų69.790%0.90437%0.374SS*.THydrogen-bonded Turntrans-57.9-13175.5-59.27.9000113.7
115T75.9Confident82.6Confident137 Ų13771.3 Ų71.384%0.8439%0.391SS*.THydrogen-bonded Turntrans-111.8-12.5179.352.70000114S113S113-T115 PolarHBondContact O-N 3.15Å; S113-T115 PolarHBondContact OG-N 3.43Å; S113-T115 PolarHBondContact OG-OG1 3.39Å
116N83.5Confident81.4Confident78 Ų7871.4 Ų71.442%0.41739%0.389SS..EExtended strand (participates in β ladder)trans-12589.9-176.1-173.72.3000109.8C111 R112 S113C111-N116 WeakPolarHBondContact CA-O 3.41Å; R112-N116 PolarHBondContact N-O 3.43Å; S113-N116 PolarHBondContact O-N 2.69Å; S113-N116 WeakPolarHBondContact OG-CB 3.28Å; S113-N116 PolarHBondContact OG-N 3.09Å; S113-N116 VanDerWaalsContact OG-N 3.12Å
117C86.2Confident80.1Confident53 Ų5374.7 Ų74.736%0.35840%0.399SS..EExtended strand (participates in β ladder)trans-123140.8-178.3-58.30000111.2N109 L110 C111N109-C117 HydrophobicContact CB-CB 4.41Å; L110-C117 CarbonylContact O-C 3.02Å; L110-C117 VanDerWaalsContact O-CA 3.27Å; L110-C117 WeakPolarHBondContact O-CA 3.31Å; C111-C117 HydrophobicContact CB-CB 4.11Å; C111-C117 WeakPolarHBondContact CB-SG 3.3Å; C111-C117 WeakPolarHBondContact SG-CB 3.26Å; C111-C117 CovalentContact SG-SG 2.04Å; C111-C117 PolarHBondContact SG-SG 3.48Å
118Q86.4Confident79.1Confident60 Ų6076.9 Ų76.928%0.2840%0.404SS..EExtended strand (participates in β ladder)trans-117.8129.5177.3-59.7-173.75.600110.5L110 C120 F129L110-Q118 PolarHBondContact N-O 3.36Å; L110-Q118 PolarHBondContact O-N 3.35Å; Q118-C120 PolarHBondContact O-N 2.77Å; Q118-F129 HydrophobicContact CB-CE2 4.47Å; Q118-F129 HydrophobicContact CB-CZ 4.38Å
119L88.1Confident79.1Confident81 Ų8176.6 Ų76.642%0.42440%0.402SS..EExtended strand (participates in β ladder)trans-78104.2-178.6179.365.8000110.9P107 N109 P411P107-L119 HydrophobicContact CB-CD1 4.07Å; N109-L119 WeakPolarHBondContact OD1-CD1 3Å; L119-P411 HydrophobicContact CD1-CB 3.67Å; L119-P411 HydrophobicContact CD1-CG 4.08Å
120C89.3Confident79.2Confident3 Ų376.7 Ų76.72%0.0241%0.406CS..EExtended strand (participates in β ladder)trans-83114.3168.4-172.10000110.4C102 Q108 L110 Q118 F129C102-C120 HydrophobicContact CB-CB 3.77Å; C102-C120 WeakPolarHBondContact CB-SG 3.18Å; C102-C120 PolarHBondContact O-SG 2.78Å; C102-C120 WeakPolarHBondContact SG-CB 3.46Å; C102-C120 CovalentContact SG-SG 2.03Å; C102-C120 PolarHBondContact SG-SG 2.85Å; Q108-C120 PolarHBondContact N-O 3.23Å; Q108-C120 PolarHBondContact O-N 3.29Å; L110-C120 HydrophobicContact CD1-CB 4.18Å; L110-C120 HydrophobicContact CG-CB 4.13Å; Q118-C120 PolarHBondContact O-N 2.77Å; C120-F129 HydrophobicContact CB-CD2 3.79Å; C120-F129 HydrophobicContact CB-CE2 4.24Å
121S86.9Confident79.4Confident18 Ų1877.3 Ų77.313%0.12641%0.411CS..  trans-155.1134.5177.5172.30000110.3N123 S124S121-N123 PolarHBondContact O-N 2.86Å; S121-N123 VanDerWaalsContact O-N 3.1Å; S121-N123 PolarHBondContact OG-N 2.91Å; S121-S124 WeakPolarHBondContact O-CB 3.32Å; S121-S124 PolarHBondContact O-N 3.03Å
122V82.2Confident79.6Confident82 Ų8280.7 Ų80.750%0.49743%0.425SS..THydrogen-bonded Turntrans-58.8-24.5177.9177.70000112.2K128V122-K128 WeakPolarHBondContact O-CE 3.26Å; V122-K128 PolarHBondContact O-NZ 2.87Å
123N77.7Confident80.2Confident144 Ų14480.8 Ų80.877%0.7743%0.426SS*.THydrogen-bonded Turntrans-89.5-11.4178.9-66.5-10.4000113.9S121 T125S121-N123 PolarHBondContact O-N 2.86Å; S121-N123 VanDerWaalsContact O-N 3.1Å; S121-N123 PolarHBondContact OG-N 2.91Å; N123-T125 PolarHBondContact O-N 2.95Å
124S73.1Confident81.2Confident31 Ų3178.5 Ų78.522%0.21741%0.41CS..  trans-69.5122.3176.41800000110.4S121 K126 K128S121-S124 WeakPolarHBondContact O-CB 3.32Å; S121-S124 PolarHBondContact O-N 3.03Å; S124-K126 PolarHBondContact O-N 2.77Å; S124-K128 WeakPolarHBondContact O-CE 3.35Å; S124-K128 VanDerWaalsContact O-CG 3.23Å; S124-K128 WeakPolarHBondContact O-CG 3.27Å
125T65.7Low82.4Confident143 Ų14370.7 Ų70.788%0.87737%0.368SS*.SBendtrans-74.4-11.7179.849.50000114.1N123N123-T125 PolarHBondContact O-N 2.95Å
126K59.5Low83.2Confident177 Ų17766.1 Ų66.177%0.7734%0.339SS*.SBendtrans-113.9-27.1-158.6-148168.8-173.9179.80116.7S124S124-K126 PolarHBondContact O-N 2.77Å
127W60.2Low83.6Confident150 Ų15071.3 Ų71.357%0.56835%0.353SS*.  trans-147.4114.4170.8-65.282.3000108
128K69.7Low83.7Confident91 Ų9171.4 Ų71.440%0.39635%0.348SS..  trans-125.9105.7-178-69.6-164.4-175-167.10111V122 S124 S130 Y133V122-K128 WeakPolarHBondContact O-CE 3.26Å; V122-K128 PolarHBondContact O-NZ 2.87Å; S124-K128 WeakPolarHBondContact O-CE 3.35Å; S124-K128 VanDerWaalsContact O-CG 3.23Å; S124-K128 WeakPolarHBondContact O-CG 3.27Å; K128-S130 PolarHBondContact O-N 2.03Å; K128-Y133 VanDerWaalsContact O-CD2 3.32Å; K128-Y133 WeakPolarHBondContact O-CD2 3.44Å; K128-Y133 WeakPolarHBondContact O-CE2 3.38Å
129F88.5Confident83.7Confident12 Ų1271.8 Ų71.85%0.05335%0.352CS..  trans-72.546.3-176-65.9-90.3000114.9T101 C102 L110 Q118 C120 C145 W146 A147 I179T101-F129 VanDerWaalsContact CG2-O 3.29Å; T101-F129 WeakPolarHBondContact CG2-O 3.43Å; C102-F129 WeakPolarHBondContact SG-CB 3.47Å; L110-F129 HydrophobicContact CD1-CD1 4.27Å; L110-F129 HydrophobicContact CD1-CD2 4.03Å; L110-F129 HydrophobicContact CD1-CE1 4.14Å; L110-F129 HydrophobicContact CD1-CE2 3.87Å; L110-F129 HydrophobicContact CD1-CG 4.23Å; L110-F129 HydrophobicContact CD1-CZ 3.92Å; Q118-F129 HydrophobicContact CB-CE2 4.47Å; Q118-F129 HydrophobicContact CB-CZ 4.38Å; C120-F129 HydrophobicContact CB-CD2 3.79Å; C120-F129 HydrophobicContact CB-CE2 4.24Å; F129-C145 VanDerWaalsContact CA-O 3.31Å; F129-C145 WeakPolarHBondContact CA-O 3.37Å; F129-C145 HydrophobicContact CD1-CB 4.02Å; F129-C145 VanDerWaalsContact CD1-O 3.26Å; F129-C145 WeakPolarHBondContact CD1-O 3.36Å; F129-C145 HydrophobicContact CE1-CB 4.04Å; F129-W146 VanDerWaalsContact O-CD1 3.31Å; F129-A147 HydrophobicContact CB-CB 4Å; F129-A147 HydrophobicContact CD1-CB 3.72Å; F129-A147 HydrophobicContact CE1-CB 4.46Å; F129-A147 HydrophobicContact CG-CB 4Å; F129-I179 HydrophobicContact CE1-CD1 3.81Å; F129-I179 HydrophobicContact CZ-CD1 4.16Å
130S90.9Very high83.3Confident40 Ų4072.7 Ų72.728%0.2836%0.361SS..  trans-67.6147.3-177.6-176.70000112.1K128 E132 Y133K128-S130 PolarHBondContact O-N 2.03Å; S130-E132 PolarHBondContact O-N 3.48Å; S130-E132 VanDerWaalsContact O-N 3.12Å; S130-E132 PolarHBondContact OG-N 2.84Å; S130-Y133 PolarHBondContact O-N 2.89Å
131S93.4Very high83Confident18 Ų1881.7 Ų81.713%0.12640%0.402CS..G310 helixtrans-63.8-13172.359.40000113.2V96 Y133 L134V96-S131 VanDerWaalsContact O-CB 3.3Å; V96-S131 WeakPolarHBondContact O-CB 3.45Å; V96-S131 PolarHBondContact O-OG 3.06Å; S131-Y133 VanDerWaalsContact C-N 3.25Å; S131-Y133 PolarHBondContact O-N 2.81Å; S131-L134 WeakPolarHBondContact O-CB 3.39Å; S131-L134 PolarHBondContact O-N 2.96Å
132E91.1Very high82.9Confident79 Ų7986.3 Ų86.337%0.36943%0.426SS..G310 helixtrans-62.7-29.7170-63.6-172.8-175.400112.9R58 S130 L134 T135R58-E132 IonicContact CZ-OE1 2.63Å; R58-E132 VanDerWaalsContact CZ-OE1 3.31Å; R58-E132 IonicContact CZ-OE2 3.66Å; R58-E132 IonicContact NH1-OE1 3.61Å; R58-E132 PolarHBondContact NH1-OE1 3.01Å; R58-E132 IonicContact NH1-OE2 3.67Å; R58-E132 IonicContact NH2-OE1 2.64Å; R58-E132 PolarHBondContact NH2-OE1 2.98Å; R58-E132 IonicContact NH2-OE2 3.83Å; R58-E132 PolarHBondContact NH2-OE2 2.75Å; S130-E132 PolarHBondContact O-N 3.48Å; S130-E132 VanDerWaalsContact O-N 3.12Å; S130-E132 PolarHBondContact OG-N 2.84Å; E132-L134 PolarHBondContact O-N 3.3Å; E132-T135 PolarHBondContact O-N 2.88Å
133Y92.6Very high83Confident83 Ų8384.8 Ų84.833%0.32541%0.413SS..G310 helixtrans-72.7-8.2176.8-67-17.5000113.8K128 S130 S131 T135 D136 T144K128-Y133 VanDerWaalsContact O-CD2 3.32Å; K128-Y133 WeakPolarHBondContact O-CD2 3.44Å; K128-Y133 WeakPolarHBondContact O-CE2 3.38Å; S130-Y133 PolarHBondContact O-N 2.89Å; S131-Y133 VanDerWaalsContact C-N 3.25Å; S131-Y133 PolarHBondContact O-N 2.81Å; Y133-T135 PolarHBondContact O-N 2.99Å; Y133-D136 VanDerWaalsContact CD1-OD2 3.25Å; Y133-D136 WeakPolarHBondContact CD1-OD2 3.38Å; Y133-T144 HydrophobicContact CD1-CG2 4.34Å; Y133-T144 HydrophobicContact CD2-CG2 4.23Å; Y133-T144 HydrophobicContact CE1-CG2 4.42Å; Y133-T144 HydrophobicContact CE2-CG2 4.27Å; Y133-T144 HydrophobicContact CG-CG2 4.26Å
134L95.1Very high83.6Confident0 Ų079.5 Ų79.50%039%0.386CS..G310 helixtrans-72.1-7172.7-67.1170.5000113.3V96 S131 E132 W146 L159 F422 I425V96-L134 HydrophobicContact CB-CD1 4.21Å; V96-L134 HydrophobicContact CG1-CD1 3.86Å; V96-L134 HydrophobicContact CG2-CB 3.94Å; V96-L134 HydrophobicContact CG2-CD1 4.42Å; S131-L134 WeakPolarHBondContact O-CB 3.39Å; S131-L134 PolarHBondContact O-N 2.96Å; E132-L134 PolarHBondContact O-N 3.3Å; L134-W146 HydrophobicContact CD1-CB 4.08Å; L134-W146 HydrophobicContact CD1-CD2 4.04Å; L134-W146 HydrophobicContact CD1-CE3 4.3Å; L134-W146 HydrophobicContact CD1-CG 3.94Å; L134-W146 HydrophobicContact CD2-CB 3.67Å; L134-W146 HydrophobicContact CD2-CD2 4.3Å; L134-W146 HydrophobicContact CD2-CE3 4.01Å; L134-W146 HydrophobicContact CD2-CG 4.21Å; L134-W146 HydrophobicContact CG-CB 3.61Å; L134-W146 HydrophobicContact CG-CD2 4.43Å; L134-W146 HydrophobicContact CG-CG 4.04Å; L134-L159 HydrophobicContact CD1-CD1 3.95Å; L134-L159 HydrophobicContact CD1-CD2 3.82Å; L134-L159 HydrophobicContact CD1-CG 4.42Å; L134-F422 HydrophobicContact CD2-CB 3.78Å; L134-I425 HydrophobicContact CB-CD1 3.97Å; L134-I425 HydrophobicContact CB-CG1 3.99Å; L134-I425 HydrophobicContact CD1-CD1 3.93Å; L134-I425 HydrophobicContact CD2-CD1 3.93Å; L134-I425 HydrophobicContact CD2-CG1 3.99Å; L134-I425 HydrophobicContact CG-CD1 4.16Å; L134-I425 HydrophobicContact CG-CG1 4.45Å; L134-I425 PolarHBondContact O-N 3.29Å
135T95.3Very high84.5Confident4 Ų478.9 Ų78.93%0.02538%0.381CS..G310 helixtrans-146.321.7-174.162.30000113.4S91 R92 G93 V94 V96 E132 Y133 I161S91-T135 WeakPolarHBondContact O-CB 3.19Å; S91-T135 WeakPolarHBondContact O-CG2 3.46Å; R92-T135 CarbonylContact C-O 3.55Å; R92-T135 WeakPolarHBondContact CA-O 3.48Å; G93-T135 PolarHBondContact N-O 3.49Å; V94-T135 PolarHBondContact O-OG1 3.5Å; V94-T135 VanDerWaalsContact O-OG1 3.11Å; V96-T135 HydrophobicContact CG2-CG2 3.52Å; E132-T135 PolarHBondContact O-N 2.88Å; Y133-T135 PolarHBondContact O-N 2.99Å; T135-I161 HydrophobicContact CG2-CD1 4.27Å
136D92.7Very high85.9Confident42 Ų4272 Ų7223%0.22534%0.34CS..SBendtrans-79.1-127.1-17266.319.1000113.2R92 Y133 H138 T144R92-D136 WeakPolarHBondContact CG-O 3.46Å; R92-D136 PolarHBondContact NE-O 2.92Å; Y133-D136 VanDerWaalsContact CD1-OD2 3.25Å; Y133-D136 WeakPolarHBondContact CD1-OD2 3.38Å; D136-H138 PolarHBondContact OD1-N 3.35Å; D136-T144 PolarHBondContact OD1-OG1 2.99Å; D136-T144 WeakPolarHBondContact OD2-CB 3.45Å; D136-T144 PolarHBondContact OD2-OG1 3.2Å
137R91Very high87.5Confident186 Ų18663.6 Ų63.670%0.70230%0.303SS*.  trans-114.792.9162.1176.6-175.8174.5160.9-0105.7D139R137-D139 PolarHBondContact O-N 2.96Å
138H88.3Confident89.1Confident55 Ų5556.5 Ų56.526%0.25528%0.276SS..  trans-53.1132.7173.9-168.274.2000110.9D136 A423 D424D136-H138 PolarHBondContact OD1-N 3.35Å; H138-A423 PolarHBondContact ND1-O 2.9Å; H138-D424 HydrophobicContact CB-CB 4.13Å
139D85.9Confident90.2Very high68 Ų6852.4 Ų52.436%0.36426%0.26SS..  trans-137.9129178.8-169.5-33.8000107R137 E141 N142 Q143R137-D139 PolarHBondContact O-N 2.96Å; D139-E141 PolarHBondContact OD1-N 3.48Å; D139-N142 HydrophobicContact CB-CB 4.45Å; D139-N142 CarbonylContact O-C 3.48Å; D139-N142 PolarHBondContact OD1-N 3Å; D139-Q143 VanDerWaalsContact O-CA 3.25Å; D139-Q143 WeakPolarHBondContact O-CA 3.32Å; D139-Q143 PolarHBondContact O-N 2.92Å
140V80.5Confident90.2Very high101 Ų10156.2 Ų56.261%0.61227%0.274SS*.SBendtrans-77.2-28.3-175.2-175.40000111.1
141E82.8Confident89.9Confident191 Ų19155.1 Ų55.189%0.89327%0.265SS*.SBendtrans-82-29178-63.3-174.1-176.200112D139D139-E141 PolarHBondContact OD1-N 3.48Å
142N85.5Confident89.3Confident115 Ų11561.2 Ų61.262%0.61529%0.285SS*.SBendtrans-127.354.2-177.5-172.549.8000111.8D139 T144D139-N142 HydrophobicContact CB-CB 4.45Å; D139-N142 CarbonylContact O-C 3.48Å; D139-N142 PolarHBondContact OD1-N 3Å; N142-T144 PolarHBondContact O-N 2.68Å; N142-T144 VanDerWaalsContact O-N 3.17Å
143Q83.9Confident88.3Confident50 Ų5060.6 Ų60.623%0.23429%0.288CS..  trans-58.6111.8-174.1-172.7179.854.700112.7D139 A423D139-Q143 VanDerWaalsContact O-CA 3.25Å; D139-Q143 WeakPolarHBondContact O-CA 3.32Å; D139-Q143 PolarHBondContact O-N 2.92Å; Q143-A423 HydrophobicContact CG-CB 3.51Å; Q143-A423 VanDerWaalsContact NE2-CB 3.28Å
144T90.5Very high87.4Confident33 Ų3359.6 Ų59.620%0.20230%0.303CS..  trans-75.3154.1162.947.50000110.5Y133 D136 N142 A423Y133-T144 HydrophobicContact CD1-CG2 4.34Å; Y133-T144 HydrophobicContact CD2-CG2 4.23Å; Y133-T144 HydrophobicContact CE1-CG2 4.42Å; Y133-T144 HydrophobicContact CE2-CG2 4.27Å; Y133-T144 HydrophobicContact CG-CG2 4.26Å; D136-T144 PolarHBondContact OD1-OG1 2.99Å; D136-T144 WeakPolarHBondContact OD2-CB 3.45Å; D136-T144 PolarHBondContact OD2-OG1 3.2Å; N142-T144 PolarHBondContact O-N 2.68Å; N142-T144 VanDerWaalsContact O-N 3.17Å; T144-A423 VanDerWaalsContact O-CA 3.28Å; T144-A423 WeakPolarHBondContact O-CA 3.38Å; T144-A423 WeakPolarHBondContact O-CB 3.32Å
145C91.5Very high87Confident18 Ų1863.7 Ų63.712%0.12232%0.322CS..  trans-143.3134.4-177.2-80.50000111F129 C177F129-C145 VanDerWaalsContact CA-O 3.31Å; F129-C145 WeakPolarHBondContact CA-O 3.37Å; F129-C145 HydrophobicContact CD1-CB 4.02Å; F129-C145 VanDerWaalsContact CD1-O 3.26Å; F129-C145 WeakPolarHBondContact CD1-O 3.36Å; F129-C145 HydrophobicContact CE1-CB 4.04Å; C145-C177 HydrophobicContact CB-CB 4.29Å; C145-C177 WeakPolarHBondContact CB-SG 3.4Å; C145-C177 WeakPolarHBondContact SG-CB 3.32Å; C145-C177 CovalentContact SG-SG 2.03Å; C145-C177 PolarHBondContact SG-SG 3.12Å
146W94.6Very high86.8Confident0 Ų065.1 Ų65.10%034%0.335CS..EExtended strand (participates in β ladder)trans-84.9150.7154163.379.1000109.6S100 F129 L134 V157 L159 L310 A421 F422S100-W146 VanDerWaalsContact O-CZ2 3.29Å; S100-W146 WeakPolarHBondContact O-CZ2 3.43Å; F129-W146 VanDerWaalsContact O-CD1 3.31Å; L134-W146 HydrophobicContact CD1-CB 4.08Å; L134-W146 HydrophobicContact CD1-CD2 4.04Å; L134-W146 HydrophobicContact CD1-CE3 4.3Å; L134-W146 HydrophobicContact CD1-CG 3.94Å; L134-W146 HydrophobicContact CD2-CB 3.67Å; L134-W146 HydrophobicContact CD2-CD2 4.3Å; L134-W146 HydrophobicContact CD2-CE3 4.01Å; L134-W146 HydrophobicContact CD2-CG 4.21Å; L134-W146 HydrophobicContact CG-CB 3.61Å; L134-W146 HydrophobicContact CG-CD2 4.43Å; L134-W146 HydrophobicContact CG-CG 4.04Å; W146-V157 HydrophobicContact CH2-CG1 3.82Å; W146-V157 HydrophobicContact CZ2-CG1 3.88Å; W146-L159 HydrophobicContact CD2-CD2 4.43Å; W146-L159 HydrophobicContact CE3-CD1 4.34Å; W146-L159 HydrophobicContact CH2-CD1 4.15Å; W146-L159 HydrophobicContact CH2-CD2 3.93Å; W146-L159 HydrophobicContact CH2-CG 4.35Å; W146-L159 HydrophobicContact CZ2-CD2 3.75Å; W146-L159 HydrophobicContact CZ3-CD1 3.93Å; W146-L159 HydrophobicContact CZ3-CD2 4.34Å; W146-L310 HydrophobicContact CH2-CD1 3.98Å; W146-L310 HydrophobicContact CZ3-CD1 4.01Å; W146-A421 CarbonylContact O-C 3.52Å; W146-A421 WeakPolarHBondContact O-CA 3.37Å; W146-A421 VanDerWaalsContact O-CB 3.32Å; W146-A421 WeakPolarHBondContact O-CB 3.25Å; W146-F422 HydrophobicContact CE3-CB 4.31Å; W146-F422 HydrophobicContact CE3-CD2 4.41Å; W146-F422 AromaticContact CZ3-CD2 3.99Å; W146-F422 HydrophobicContact CZ3-CD2 3.99Å; W146-F422 PolarHBondContact N-O 2.93Å; W146-F422 PolarHBondContact O-N 3.47Å
147A94.2Very high86.9Confident0 Ų063.5 Ų63.50%033%0.327CS..EExtended strand (participates in β ladder)trans-141140.117200000111.3C102 L110 F129 F419 Y420 A421C102-A147 PolarHBondContact N-O 2.97Å; L110-A147 HydrophobicContact CD1-CB 3.63Å; F129-A147 HydrophobicContact CB-CB 4Å; F129-A147 HydrophobicContact CD1-CB 3.72Å; F129-A147 HydrophobicContact CE1-CB 4.46Å; F129-A147 HydrophobicContact CG-CB 4Å; A147-F419 HydrophobicContact CB-CD2 4.13Å; A147-F419 HydrophobicContact CB-CE2 4.48Å; A147-Y420 CarbonylContact C-O 3.39Å; A147-Y420 VanDerWaalsContact CA-O 3.28Å; A147-Y420 WeakPolarHBondContact CA-O 3.48Å; A147-A421 HydrophobicContact CB-CB 4.01Å
148S94.3Very high87.2Confident0 Ų056.4 Ų56.40%030%0.303CS..  trans-71.1160.3174750000111.4C102 Y420C102-S148 WeakPolarHBondContact CB-O 3.02Å; S148-Y420 PolarHBondContact N-O 3.45Å; S148-Y420 PolarHBondContact OG-N 3.49Å
149G91.5Very high87.6Confident5 Ų554 Ų545%0.05229%0.291CS..  trans-68.1-175.5158.100000111.7S100 I151S100-G149 PolarHBondContact OG-N 3.44Å; G149-I151 PolarHBondContact O-N 3.02Å
150Y89.3Confident88.2Confident93 Ų9351.5 Ų51.537%0.36528%0.279SS..PPolyproline II helixtrans-52122.2174177-104.6000112.1R152 L414 D418Y150-R152 HydrophobicContact CD1-CG 4.12Å; Y150-R152 HydrophobicContact CE1-CG 3.7Å; Y150-L414 HydrophobicContact CD2-CD2 3.88Å; Y150-L414 HydrophobicContact CG-CD2 4.26Å; Y150-D418 WeakPolarHBondContact CA-O 3.25Å; Y150-D418 HydrophobicContact CD2-CB 4.04Å; Y150-D418 HydrophobicContact CE2-CB 4.43Å; Y150-D418 WeakPolarHBondContact CE2-OD1 3.48Å
151I84.5Confident89Confident17 Ų1746.8 Ų46.89%0.08725%0.25CS..PPolyproline II helixtrans-85.4120.5176.7-56153.3000108.8G149 V157 D418 Y420G149-I151 PolarHBondContact O-N 3.02Å; I151-V157 HydrophobicContact CG1-CG2 4.37Å; I151-D418 PolarHBondContact N-O 3.17Å; I151-Y420 HydrophobicContact CD1-CD1 3.65Å; I151-Y420 HydrophobicContact CD1-CD2 3.59Å; I151-Y420 HydrophobicContact CD1-CE1 3.53Å; I151-Y420 HydrophobicContact CD1-CE2 3.48Å; I151-Y420 VanDerWaalsContact CD1-CE2 3.48Å; I151-Y420 HydrophobicContact CD1-CG 3.67Å; I151-Y420 VanDerWaalsContact CD1-CZ 3.44Å; I151-Y420 HydrophobicContact CG1-CD2 4.19Å; I151-Y420 HydrophobicContact CG1-CE2 4.01Å
152R79.4Confident89.6Confident145 Ų14541 Ų4155%0.54723%0.23SC..PPolyproline II helixtrans-77.7135.4164.2-71.5171.7-70.1-153.23.1109Y150 G154 E155Y150-R152 HydrophobicContact CD1-CG 4.12Å; Y150-R152 HydrophobicContact CE1-CG 3.7Å; R152-G154 PolarHBondContact O-N 2.85Å; R152-E155 HydrophobicContact CB-CB 4.49Å; R152-E155 HydrophobicContact CB-CG 3.99Å; R152-E155 WeakPolarHBondContact CB-OE2 3.3Å; R152-E155 IonicContact CZ-OE1 2.69Å; R152-E155 IonicContact CZ-OE2 3.93Å; R152-E155 VanDerWaalsContact CZ-OE2 3.3Å; R152-E155 IonicContact NE-OE1 2.68Å; R152-E155 PolarHBondContact NE-OE1 3.42Å; R152-E155 VanDerWaalsContact NE-OE1 3.15Å; R152-E155 IonicContact NE-OE2 2.63Å; R152-E155 PolarHBondContact NE-OE2 2.92Å; R152-E155 IonicContact NH2-OE1 2.72Å; R152-E155 PolarHBondContact NH2-OE1 3.14Å; R152-E155 IonicContact NH2-OE2 3.28Å; R152-E155 PolarHBondContact NH2-OE2 2.84Å; R152-E155 WeakPolarHBondContact O-CB 3.34Å; R152-E155 PolarHBondContact O-N 3.48Å
153P71.5Confident90Very high67 Ų6736.1 Ų36.144%0.43520%0.204SC..THydrogen-bonded Turntrans-52.2132.8175.1-29.236.6000112.1E155 H314P153-E155 VanDerWaalsContact C-N 3.29Å; P153-E155 PolarHBondContact O-N 2.94Å; P153-H314 VanDerWaalsContact CB-CE1 3.45Å; P153-H314 WeakPolarHBondContact CB-CE1 3.27Å; P153-H314 VanDerWaalsContact CB-NE2 3.29Å; P153-H314 WeakPolarHBondContact CB-NE2 3.3Å
154G73.9Confident90.4Very high62 Ų6235.5 Ų35.564%0.63921%0.211SC*.THydrogen-bonded Turntrans81.7-9.9-175.100000115.8R152 S312R152-G154 PolarHBondContact O-N 2.85Å; G154-S312 PolarHBondContact N-O 3.29Å
155E85.2Confident90.6Very high85 Ų8533.9 Ų33.940%0.39720%0.201SC..  trans-79.3151.6166.1-68.4-169.1147.400111.5R152 P153R152-E155 HydrophobicContact CB-CB 4.49Å; R152-E155 HydrophobicContact CB-CG 3.99Å; R152-E155 WeakPolarHBondContact CB-OE2 3.3Å; R152-E155 IonicContact CZ-OE1 2.69Å; R152-E155 IonicContact CZ-OE2 3.93Å; R152-E155 VanDerWaalsContact CZ-OE2 3.3Å; R152-E155 IonicContact NE-OE1 2.68Å; R152-E155 PolarHBondContact NE-OE1 3.42Å; R152-E155 VanDerWaalsContact NE-OE1 3.15Å; R152-E155 IonicContact NE-OE2 2.63Å; R152-E155 PolarHBondContact NE-OE2 2.92Å; R152-E155 IonicContact NH2-OE1 2.72Å; R152-E155 PolarHBondContact NH2-OE1 3.14Å; R152-E155 IonicContact NH2-OE2 3.28Å; R152-E155 PolarHBondContact NH2-OE2 2.84Å; R152-E155 WeakPolarHBondContact O-CB 3.34Å; R152-E155 PolarHBondContact O-N 3.48Å; P153-E155 VanDerWaalsContact C-N 3.29Å; P153-E155 PolarHBondContact O-N 2.94Å
156A91.2Very high90.9Very high35 Ų3535.5 Ų35.529%0.28921%0.205SC..EExtended strand (participates in β ladder)trans-115.6124.4179.200000110.4N158 L310 M311A156-N158 PolarHBondContact O-ND2 3.15Å; A156-N158 VanDerWaalsContact O-ND2 3.12Å; A156-L310 WeakPolarHBondContact CA-O 3.41Å; A156-M311 HydrophobicContact CB-CG 3.77Å; A156-M311 HydrophobicContact CB-SD 4.27Å
157V95.2Very high91Very high8 Ų836 Ų365%0.04821%0.207CC..EExtended strand (participates in β ladder)trans-86.6120.9173.1-178.30000108.3W146 I151 L310 Y420W146-V157 HydrophobicContact CH2-CG1 3.82Å; W146-V157 HydrophobicContact CZ2-CG1 3.88Å; I151-V157 HydrophobicContact CG1-CG2 4.37Å; V157-L310 HydrophobicContact CB-CB 4.38Å; V157-L310 PolarHBondContact N-O 3.02Å; V157-L310 PolarHBondContact O-N 2.9Å; V157-Y420 HydrophobicContact CB-CD2 4.27Å; V157-Y420 HydrophobicContact CB-CE2 4.41Å; V157-Y420 HydrophobicContact CG2-CD2 4.13Å; V157-Y420 HydrophobicContact CG2-CE2 4.16Å
158N97Very high91.2Very high37 Ų3736.4 Ų36.420%0.19821%0.209CC..EExtended strand (participates in β ladder)trans-108.1126-176-62.7-86000110.8S98 T99 A156 R307 I308 S309S98-N158 CarbonylContact C-O 3.59Å; S98-N158 WeakPolarHBondContact CA-O 3.46Å; T99-N158 HydrophobicContact CG2-CB 3.85Å; T99-N158 PolarHBondContact N-O 2.03Å; T99-N158 PolarHBondContact OG1-N 3.45Å; A156-N158 PolarHBondContact O-ND2 3.15Å; A156-N158 VanDerWaalsContact O-ND2 3.12Å; N158-R307 HydrophobicContact CB-CG 4.27Å; N158-I308 WeakPolarHBondContact CA-O 3.45Å; N158-S309 VanDerWaalsContact OD1-CB 3.31Å; N158-S309 WeakPolarHBondContact OD1-CB 2.84Å; N158-S309 PolarHBondContact OD1-OG 2.68Å
159L97.5Very high91.3Very high3 Ų336.4 Ų36.42%0.01621%0.209CC..EExtended strand (participates in β ladder)trans-106.5119.1172.4-59.1175000108.1V96 Y97 L134 W146 R307 I308 L310 I425V96-L159 HydrophobicContact CG1-CB 4.13Å; V96-L159 HydrophobicContact CG1-CD2 4.41Å; Y97-L159 CarbonylContact O-C 3.42Å; Y97-L159 WeakPolarHBondContact O-CA 3.13Å; L134-L159 HydrophobicContact CD1-CD1 3.95Å; L134-L159 HydrophobicContact CD1-CD2 3.82Å; L134-L159 HydrophobicContact CD1-CG 4.42Å; W146-L159 HydrophobicContact CD2-CD2 4.43Å; W146-L159 HydrophobicContact CE3-CD1 4.34Å; W146-L159 HydrophobicContact CH2-CD1 4.15Å; W146-L159 HydrophobicContact CH2-CD2 3.93Å; W146-L159 HydrophobicContact CH2-CG 4.35Å; W146-L159 HydrophobicContact CZ2-CD2 3.75Å; W146-L159 HydrophobicContact CZ3-CD1 3.93Å; W146-L159 HydrophobicContact CZ3-CD2 4.34Å; L159-R307 CarbonylContact O-C 3.54Å; L159-R307 VanDerWaalsContact O-CA 3.29Å; L159-R307 WeakPolarHBondContact O-CA 3.23Å; L159-I308 HydrophobicContact CB-CB 4.5Å; L159-I308 PolarHBondContact N-O 2.65Å; L159-I308 PolarHBondContact O-N 3.15Å; L159-L310 HydrophobicContact CD1-CD1 4.1Å; L159-I425 HydrophobicContact CD1-CD1 3.89Å
160T98Very high91.5Very high17 Ų1738.1 Ų38.110%0.10421%0.214CC..EExtended strand (participates in β ladder)trans-120.7130.8-176.8-52.80000110.9Y97 W198 V306 R307Y97-T160 PolarHBondContact N-O 3.4Å; Y97-T160 PolarHBondContact O-N 3.5Å; T160-W198 HydrophobicContact CG2-CH2 3.87Å; T160-W198 HydrophobicContact CG2-CZ2 4.23Å; T160-V306 WeakPolarHBondContact CA-O 3.38Å; T160-R307 HydrophobicContact CG2-CB 4.47Å; T160-R307 PolarHBondContact OG1-NE 2.85Å
161I97.4Very high91.8Very high2 Ų237.7 Ų37.71%0.0121%0.212CC..EExtended strand (participates in β ladder)trans-125122.9-179.9-53.6-178.3000108.5V94 V96 T135 L163 D305 V306 I425 I427V94-I161 HydrophobicContact CB-CG2 4.17Å; V94-I161 HydrophobicContact CG1-CG2 3.71Å; V96-I161 HydrophobicContact CB-CG1 4.26Å; V96-I161 HydrophobicContact CG1-CD1 4.36Å; V96-I161 HydrophobicContact CG1-CG1 3.86Å; V96-I161 HydrophobicContact CG2-CD1 3.83Å; V96-I161 HydrophobicContact CG2-CG1 3.85Å; T135-I161 HydrophobicContact CG2-CD1 4.27Å; I161-L163 HydrophobicContact CG2-CD2 3.95Å; I161-D305 CarbonylContact O-C 3.5Å; I161-D305 VanDerWaalsContact O-CA 3.24Å; I161-D305 WeakPolarHBondContact O-CA 3.39Å; I161-V306 HydrophobicContact CB-CG1 3.86Å; I161-V306 HydrophobicContact CG1-CG1 4.36Å; I161-V306 PolarHBondContact N-O 3.36Å; I161-V306 PolarHBondContact O-N 3.1Å; I161-I425 HydrophobicContact CD1-CB 4.47Å; I161-I425 HydrophobicContact CD1-CG2 4.05Å; I161-I427 HydrophobicContact CD1-CD1 4.26Å
162S96.4Very high92.4Very high68 Ų6836.9 Ų36.948%0.47621%0.208SC..EExtended strand (participates in β ladder)trans-111.8117-179.7-780000110.7V94 D305V94-S162 WeakPolarHBondContact CG1-O 3.42Å; S162-D305 VanDerWaalsContact CA-OD1 3.31Å; S162-D305 WeakPolarHBondContact CA-OD1 3.35Å; S162-D305 WeakPolarHBondContact CB-OD1 3.04Å; S162-D305 PolarHBondContact OG-OD1 3.45Å
163L94Very high93.1Very high14 Ų1430.7 Ų30.77%0.07319%0.187CC..EExtended strand (participates in β ladder)trans-92.4-5.9-170.2-54.6172.3000113.9I90 V94 I161 K165 F167 M303 T304I90-L163 HydrophobicContact CD1-CD1 3.56Å; I90-L163 HydrophobicContact CG1-CD1 3.96Å; I90-L163 HydrophobicContact CG1-CD2 4.25Å; V94-L163 HydrophobicContact CG2-CD2 4.35Å; I161-L163 HydrophobicContact CG2-CD2 3.95Å; L163-K165 PolarHBondContact O-N 3.16Å; L163-F167 HydrophobicContact CB-CD2 3.87Å; L163-F167 HydrophobicContact CB-CE2 3.71Å; L163-F167 HydrophobicContact CD1-CD2 3.77Å; L163-F167 HydrophobicContact CD1-CE2 4.3Å; L163-F167 HydrophobicContact CD1-CG 4.3Å; L163-F167 HydrophobicContact CG-CD2 4.46Å; L163-M303 HydrophobicContact CD1-CE 3.64Å; L163-T304 VanDerWaalsContact CB-O 3.3Å; L163-T304 WeakPolarHBondContact CB-O 3.25Å; L163-T304 PolarHBondContact N-O 2.93Å
164G92Very high94.2Very high36 Ų3627.6 Ų27.637%0.37117%0.167SC..EExtended strand (participates in β ladder)trans67.2-6.2177.400000116.4F194 K447G164-F194 WeakPolarHBondContact O-CE1 2.88Å; G164-K447 WeakPolarHBondContact O-CE 3.32Å
165K94.4Very high95Very high0 Ų025.7 Ų25.70%014%0.141CC..EExtended strand (participates in β ladder)trans-146.4160.5-178.9179.155.1155.779.40109.4L163 F167 K432 L448 C450 E459 D460L163-K165 PolarHBondContact O-N 3.16Å; K165-F167 HydrophobicContact CB-CD2 4.43Å; K165-F167 HydrophobicContact CB-CE2 3.83Å; K165-F167 HydrophobicContact CG-CE2 4.33Å; K165-F167 VanDerWaalsContact O-CD2 3.27Å; K165-F167 WeakPolarHBondContact O-CD2 3.25Å; K165-K432 PolarHBondContact NZ-O 3.3Å; K165-L448 HydrophobicContact CB-CB 4.2Å; K165-L448 HydrophobicContact CB-CD2 4.25Å; K165-L448 WeakPolarHBondContact CD-O 3.45Å; K165-L448 VanDerWaalsContact CE-O 3.26Å; K165-L448 WeakPolarHBondContact CE-O 3.26Å; K165-L448 HydrophobicContact CG-CB 4.44Å; K165-L448 HydrophobicContact CG-CD2 4.25Å; K165-L448 HydrophobicContact CG-CG 4.46Å; K165-C450 PolarHBondContact NZ-SG 3.06Å; K165-C450 VanDerWaalsContact NZ-SG 3.35Å; K165-E459 WeakPolarHBondContact CE-O 3.29Å; K165-E459 PolarHBondContact NZ-O 2.94Å; K165-D460 IonicContact NZ-OD1 2.68Å; K165-D460 PolarHBondContact NZ-OD1 3.32Å
166R97.2Very high95.3Very high52 Ų5222 Ų2220%0.19613%0.125CC..EExtended strand (participates in β ladder)trans-79.1130.9172.5-71.6178.8-57.3-118.83.2110.5F194 T302 M303 T304 K432 D460 E462R166-F194 HydrophobicContact CG-CZ 4.38Å; R166-T302 HydrophobicContact CB-CG2 4.27Å; R166-T302 HydrophobicContact CG-CG2 4.36Å; R166-M303 WeakPolarHBondContact CA-O 3.5Å; R166-T304 HydrophobicContact CB-CG2 4.41Å; R166-T304 HydrophobicContact CG-CG2 3.37Å; R166-K432 HydrophobicContact CB-CB 4.25Å; R166-K432 HydrophobicContact CB-CD 4.25Å; R166-K432 WeakPolarHBondContact O-CB 3.03Å; R166-K432 PolarHBondContact O-N 3.21Å; R166-D460 IonicContact CZ-OD2 2.89Å; R166-D460 VanDerWaalsContact CZ-OD2 3.27Å; R166-D460 IonicContact NE-OD1 3.25Å; R166-D460 IonicContact NE-OD2 2.7Å; R166-D460 PolarHBondContact NE-OD2 3.29Å; R166-D460 VanDerWaalsContact NH2-CG 3.29Å; R166-D460 IonicContact NH2-OD1 2.66Å; R166-D460 IonicContact NH2-OD2 3.44Å; R166-D460 PolarHBondContact NH2-OD2 2.84Å; R166-E462 IonicContact NH2-OE1 2.69Å; R166-E462 PolarHBondContact NH2-OE1 3.01Å; R166-E462 VanDerWaalsContact NH2-OE1 3.14Å
167F97.8Very high95.1Very high9 Ų920.5 Ų20.54%0.03911%0.112CC..EExtended strand (participates in β ladder)trans-123.7150.7178.6-73.6-97.1000111I90 L163 K165 V169 T302 M303 R430 C431 L448I90-F167 HydrophobicContact CB-CD1 4.13Å; I90-F167 HydrophobicContact CB-CE1 4.07Å; I90-F167 HydrophobicContact CD1-CB 3.66Å; I90-F167 HydrophobicContact CD1-CD1 3.74Å; I90-F167 HydrophobicContact CD1-CD2 4.29Å; I90-F167 HydrophobicContact CD1-CE1 4.47Å; I90-F167 HydrophobicContact CD1-CG 3.66Å; I90-F167 HydrophobicContact CG1-CD1 4.5Å; I90-F167 HydrophobicContact CG2-CD1 3.74Å; I90-F167 HydrophobicContact CG2-CE1 3.82Å; L163-F167 HydrophobicContact CB-CD2 3.87Å; L163-F167 HydrophobicContact CB-CE2 3.71Å; L163-F167 HydrophobicContact CD1-CD2 3.77Å; L163-F167 HydrophobicContact CD1-CE2 4.3Å; L163-F167 HydrophobicContact CD1-CG 4.3Å; L163-F167 HydrophobicContact CG-CD2 4.46Å; K165-F167 HydrophobicContact CB-CD2 4.43Å; K165-F167 HydrophobicContact CB-CE2 3.83Å; K165-F167 HydrophobicContact CG-CE2 4.33Å; K165-F167 VanDerWaalsContact O-CD2 3.27Å; K165-F167 WeakPolarHBondContact O-CD2 3.25Å; F167-V169 HydrophobicContact CB-CG2 4.23Å; F167-T302 WeakPolarHBondContact O-CA 3.06Å; F167-M303 PolarHBondContact N-O 3.34Å; F167-M303 PolarHBondContact O-N 3.4Å; F167-M303 VanDerWaalsContact O-N 3.07Å; F167-R430 WeakPolarHBondContact CA-O 3.38Å; F167-R430 VanDerWaalsContact CD1-C 3.5Å; F167-R430 WeakPolarHBondContact CD1-O 3Å; F167-C431 HydrophobicContact CD1-CB 4.26Å; F167-C431 HydrophobicContact CE1-CB 3.96Å; F167-L448 HydrophobicContact CE2-CD2 4.49Å; F167-L448 HydrophobicContact CZ-CD2 3.77Å
168E96.9Very high94.4Very high9 Ų922.4 Ų22.44%0.04213%0.126CC..EExtended strand (participates in β ladder)trans-97.6108.5168.3-70.2178.4-170.800108.5Y170 G429 R430 K432 R475E168-Y170 WeakPolarHBondContact O-CD2 3.28Å; E168-G429 CarbonylContact O-C 3.44Å; E168-G429 WeakPolarHBondContact O-CA 3.49Å; E168-R430 HydrophobicContact CB-CG 4.37Å; E168-R430 PolarHBondContact N-O 2.6Å; E168-R430 PolarHBondContact O-N 2.71Å; E168-K432 HydrophobicContact CG-CB 4.19Å; E168-K432 HydrophobicContact CG-CD 4.33Å; E168-K432 HydrophobicContact CG-CG 4.1Å; E168-R475 VanDerWaalsContact CD-NH2 3.25Å; E168-R475 IonicContact OE1-CZ 3.03Å; E168-R475 IonicContact OE1-NH1 3.77Å; E168-R475 PolarHBondContact OE1-NH1 3.45Å; E168-R475 IonicContact OE1-NH2 3.09Å; E168-R475 PolarHBondContact OE1-NH2 3.22Å; E168-R475 IonicContact OE2-CZ 3.51Å; E168-R475 IonicContact OE2-NH2 3.85Å; E168-R475 PolarHBondContact OE2-NH2 3.17Å
169V96.8Very high93.7Very high0 Ų021.6 Ų21.60%012%0.121CC..EExtended strand (participates in β ladder)trans-103.2136.8-171.2176.50000110.5I90 F167 Y171 I172 W201 T283 M301 M303 I427I90-V169 HydrophobicContact CD1-CG2 3.77Å; F167-V169 HydrophobicContact CB-CG2 4.23Å; V169-Y171 WeakPolarHBondContact CG1-O 3.4Å; V169-I172 HydrophobicContact CG1-CG1 4.43Å; V169-W201 HydrophobicContact CB-CH2 3.92Å; V169-W201 HydrophobicContact CG1-CH2 3.9Å; V169-T283 HydrophobicContact CG1-CG2 4.28Å; V169-T283 WeakPolarHBondContact O-CB 3.28Å; V169-T283 WeakPolarHBondContact O-CG2 3.49Å; V169-T283 PolarHBondContact O-OG1 2.94Å; V169-M301 PolarHBondContact N-O 3.43Å; V169-M301 VanDerWaalsContact O-CE 3.26Å; V169-M301 WeakPolarHBondContact O-CE 3.42Å; V169-M303 HydrophobicContact CG2-CE 4Å; V169-M303 HydrophobicContact CG2-CG 3.89Å; V169-M303 HydrophobicContact CG2-SD 4.06Å; V169-I427 HydrophobicContact CG1-CG2 3.79Å; V169-I427 HydrophobicContact CG2-CG2 4.11Å
170Y95.4Very high93.1Very high42 Ų4221.6 Ų21.617%0.16512%0.122CC..EExtended strand (participates in β ladder)trans-108.1-35-173.9-68.6-125.9000110.7F87 E168 S282 T283 W293 M301 G428 R430F87-Y170 HydrophobicContact CD2-CD2 4.16Å; F87-Y170 HydrophobicContact CD2-CE2 4.26Å; F87-Y170 HydrophobicContact CD2-CG 4.43Å; F87-Y170 HydrophobicContact CE2-CD1 4.26Å; F87-Y170 AromaticContact CE2-CD2 3.73Å; F87-Y170 HydrophobicContact CE2-CD2 3.73Å; F87-Y170 HydrophobicContact CE2-CE2 4.29Å; F87-Y170 AromaticContact CE2-CG 3.74Å; F87-Y170 HydrophobicContact CE2-CG 3.74Å; E168-Y170 WeakPolarHBondContact O-CD2 3.28Å; Y170-S282 WeakPolarHBondContact O-CA 3.33Å; Y170-S282 PolarHBondContact O-OG 3.15Å; Y170-T283 WeakPolarHBondContact CA-OG1 3.35Å; Y170-T283 PolarHBondContact O-N 2.95Å; Y170-T283 PolarHBondContact O-OG1 3.37Å; Y170-W293 AromaticContact CE1-CH2 3.88Å; Y170-W293 HydrophobicContact CE1-CH2 3.88Å; Y170-W293 HydrophobicContact CE1-CZ2 4.36Å; Y170-W293 HydrophobicContact CE2-CH2 4.31Å; Y170-W293 AromaticContact CZ-CH2 3.63Å; Y170-W293 WeakPolarHBondContact OH-CH2 3.48Å; Y170-M301 HydrophobicContact CD1-CE 4.27Å; Y170-M301 HydrophobicContact CD2-CE 3.87Å; Y170-M301 HydrophobicContact CE1-CE 4.5Å; Y170-M301 HydrophobicContact CE2-CE 4.07Å; Y170-M301 HydrophobicContact CG-CE 3.95Å; Y170-G428 PolarHBondContact N-O 2.97Å; Y170-R430 HydrophobicContact CE2-CG 4.4Å; Y170-R430 PolarHBondContact OH-NE 3.35Å; Y170-R430 VanDerWaalsContact OH-NE 3.15Å
171Y96.2Very high92.5Very high83 Ų8321.8 Ų21.833%0.32512%0.124SC..EExtended strand (participates in β ladder)trans-151.8161.717168.9-97.4000112.8F87 V169 F281 G428F87-Y171 HydrophobicContact CE1-CE1 4.31Å; F87-Y171 HydrophobicContact CZ-CD1 4.36Å; F87-Y171 AromaticContact CZ-CE1 3.81Å; F87-Y171 HydrophobicContact CZ-CE1 3.81Å; V169-Y171 WeakPolarHBondContact CG1-O 3.4Å; Y171-F281 CarbonylContact C-O 3.55Å; Y171-F281 WeakPolarHBondContact CA-O 3.39Å; Y171-F281 WeakPolarHBondContact CB-O 3.39Å; Y171-G428 PolarHBondContact N-O 3.21Å; Y171-G428 PolarHBondContact O-N 3.15Å
172I96.5Very high91.9Very high1 Ų123.6 Ų23.61%0.00513%0.133CC..EExtended strand (participates in β ladder)trans-122.4134.4158.2-65.7160.8000106.8V169 I188 W201 A280 F281 V306 I308 I427V169-I172 HydrophobicContact CG1-CG1 4.43Å; I172-I188 HydrophobicContact CD1-CG2 3.85Å; I172-W201 HydrophobicContact CD1-CE3 4Å; I172-W201 HydrophobicContact CD1-CZ3 3.54Å; I172-A280 WeakPolarHBondContact O-CA 3.37Å; I172-F281 HydrophobicContact CD1-CD1 4.44Å; I172-F281 PolarHBondContact N-O 3.44Å; I172-F281 PolarHBondContact O-N 3.07Å; I172-V306 HydrophobicContact CD1-CG2 3.79Å; I172-I308 HydrophobicContact CG2-CD1 4.08Å; I172-I427 HydrophobicContact CG1-CG1 4.22Å; I172-I427 HydrophobicContact CG1-CG2 4.12Å
173S94.9Very high91.7Very high14 Ų1420.4 Ų20.410%0.09811%0.111CC..EExtended strand (participates in β ladder)trans-120.8149.4171.744.30000111I279 I425 A426S173-I279 CarbonylContact C-O 3.2Å; S173-I279 WeakPolarHBondContact CA-O 3.5Å; S173-I425 WeakPolarHBondContact O-CA 3.16Å; S173-A426 PolarHBondContact N-O 3.35Å; S173-A426 PolarHBondContact OG-O 3.44Å
174L94.2Very high91.4Very high3 Ų322.4 Ų22.42%0.01612%0.12CC..EExtended strand (participates in β ladder)trans-125.3126.4173.4-63.6172.8000108P176 I186 I279 I308 F422 I425L174-P176 WeakPolarHBondContact O-CD 3.39Å; L174-I186 HydrophobicContact CD1-CD1 4.21Å; L174-I186 HydrophobicContact CD1-CG2 4.25Å; L174-I279 HydrophobicContact CB-CB 4.3Å; L174-I279 PolarHBondContact N-O 3.12Å; L174-I279 PolarHBondContact O-N 3.01Å; L174-I308 HydrophobicContact CD1-CG2 4Å; L174-I308 HydrophobicContact CD2-CD1 3.78Å; L174-I308 HydrophobicContact CG-CD1 4.45Å; L174-F422 HydrophobicContact CB-CD1 3.94Å; L174-F422 HydrophobicContact CB-CE1 3.82Å; L174-F422 HydrophobicContact CD1-CE1 4.26Å; L174-I425 HydrophobicContact CD2-CB 4.19Å; L174-I425 HydrophobicContact CD2-CD1 3.86Å; L174-I425 HydrophobicContact CD2-CG1 3.62Å; L174-I425 HydrophobicContact CD2-CG2 3.85Å
175Q91.4Very high91.4Very high21 Ų2120.7 Ų20.710%0.09810%0.103CC..EExtended strand (participates in β ladder)trans-103.4110.9173-174.765.63.100109.6S275 W277 F422 A423 D424Q175-S275 PolarHBondContact NE2-O 2.96Å; Q175-W277 PolarHBondContact OE1-O 3.31Å; Q175-F422 CarbonylContact O-C 3.6Å; Q175-F422 WeakPolarHBondContact O-CA 3.4Å; Q175-A423 HydrophobicContact CG-CB 4.39Å; Q175-A423 PolarHBondContact O-N 3.22Å; Q175-D424 HydrophobicContact CB-CB 3.87Å; Q175-D424 PolarHBondContact N-O 2.84Å
176P90.8Very high91.5Very high9 Ų920.7 Ų20.76%0.05810%0.103CC..EExtended strand (participates in β ladder)trans-69.1156.4173.9-2036000112.1L174 W277 I279 F422L174-P176 WeakPolarHBondContact O-CD 3.39Å; P176-W277 HydrophobicContact CB-CE3 4.41Å; P176-W277 HydrophobicContact CB-CZ3 4.4Å; P176-W277 WeakPolarHBondContact CD-O 3.14Å; P176-W277 HydrophobicContact CG-CE3 3.69Å; P176-W277 HydrophobicContact CG-CZ3 3.63Å; P176-I279 HydrophobicContact CG-CD1 4.4Å; P176-F422 HydrophobicContact CB-CD1 4.37Å; P176-F422 HydrophobicContact CB-CE1 4.31Å; P176-F422 HydrophobicContact CG-CD1 4.21Å; P176-F422 HydrophobicContact CG-CE1 3.87Å
177C87.6Confident91.4Very high3 Ų318.2 Ų18.22%0.029%0.093CC..  trans-82.5165.9173.8-69.20000112.4C145 I179 A421 F422C145-C177 HydrophobicContact CB-CB 4.29Å; C145-C177 WeakPolarHBondContact CB-SG 3.4Å; C145-C177 WeakPolarHBondContact SG-CB 3.32Å; C145-C177 CovalentContact SG-SG 2.03Å; C145-C177 PolarHBondContact SG-SG 3.12Å; C177-I179 HydrophobicContact CB-CG1 4.07Å; C177-I179 PolarHBondContact O-N 3.15Å; C177-A421 HydrophobicContact CB-CB 3.78Å; C177-A421 PolarHBondContact N-O 3.2Å; C177-F422 PolarHBondContact SG-N 3.38Å
178S80.6Confident91.4Very high48 Ų4817.9 Ų17.934%0.3369%0.092SC..SBendtrans-72.65169.766.50000114.6
179I82.3Confident91.5Very high19 Ų1920.1 Ų20.110%0.09710%0.1CC..SBendtrans-132.6161.3177.764.5168.9000109.8R112 F129 C177 F419 A421R112-I179 HydrophobicContact CB-CG2 4.27Å; F129-I179 HydrophobicContact CE1-CD1 3.81Å; F129-I179 HydrophobicContact CZ-CD1 4.16Å; C177-I179 HydrophobicContact CB-CG1 4.07Å; C177-I179 PolarHBondContact O-N 3.15Å; I179-F419 HydrophobicContact CB-CZ 4.42Å; I179-F419 HydrophobicContact CD1-CE2 4.09Å; I179-F419 HydrophobicContact CD1-CZ 4.37Å; I179-F419 HydrophobicContact CG1-CE2 4.19Å; I179-A421 HydrophobicContact CG1-CB 4.08Å
180G84.6Confident91.5Very high4 Ų420.1 Ų20.14%0.04110%0.1CC..SBendtrans78.7173.5176.900000113.8E416G180-E416 CarbonylContact C-O 3.25Å; G180-E416 WeakPolarHBondContact CA-O 3.4Å
181S85.5Confident91.7Very high20 Ų2018.1 Ų18.114%0.149%0.093CC..BIsolated β-bridgetrans-88.7156.4-175.565.90000112.6E416 F419 Y420S181-E416 WeakPolarHBondContact CB-O 3.37Å; S181-E416 PolarHBondContact N-O 3.29Å; S181-F419 WeakPolarHBondContact CB-O 3.47Å; S181-F419 PolarHBondContact N-O 3.25Å; S181-F419 PolarHBondContact OG-O 3.11Å; S181-Y420 WeakPolarHBondContact O-CD1 3.44Å; S181-Y420 WeakPolarHBondContact OG-CD1 3.19Å; S181-Y420 WeakPolarHBondContact OG-CE1 2.99Å
182I85.1Confident91.6Very high40 Ų4015.4 Ų15.421%0.2059%0.086CC..PPolyproline II helixtrans-92.1125.4169.2-60.1167.6000106.5H184 W277I182-H184 PolarHBondContact O-N 3.38Å; I182-W277 HydrophobicContact CD1-CE3 4.16Å; I182-W277 HydrophobicContact CD1-CH2 3.9Å; I182-W277 HydrophobicContact CD1-CZ3 3.43Å; I182-W277 VanDerWaalsContact CD1-CZ3 3.43Å; I182-W277 HydrophobicContact CG1-CH2 4.33Å; I182-W277 HydrophobicContact CG1-CZ3 3.79Å; I182-W277 HydrophobicContact CG2-CH2 3.69Å; I182-W277 HydrophobicContact CG2-CZ3 3.97Å
183P90.7Very high91.6Very high2 Ų217.6 Ų17.61%0.01310%0.097CC..PPolyproline II helixtrans-57.4138.9177-20.328.9000111.8S185 I186 L237 L310 Y420 F422P183-S185 WeakPolarHBondContact CB-O 3.43Å; P183-S185 PolarHBondContact O-N 3.06Å; P183-I186 HydrophobicContact CB-CG1 3.98Å; P183-I186 HydrophobicContact CG-CD1 4.33Å; P183-I186 HydrophobicContact CG-CG1 4.12Å; P183-L237 VanDerWaalsContact O-CD1 3.32Å; P183-L237 WeakPolarHBondContact O-CD1 3.31Å; P183-L310 HydrophobicContact CB-CB 4.28Å; P183-L310 HydrophobicContact CG-CB 3.86Å; P183-L310 HydrophobicContact CG-CD2 4.1Å; P183-L310 HydrophobicContact CG-CG 4.37Å; P183-Y420 HydrophobicContact CB-CD1 4.37Å; P183-Y420 HydrophobicContact CB-CE1 3.82Å; P183-Y420 HydrophobicContact CG-CD1 3.68Å; P183-Y420 HydrophobicContact CG-CD2 4.35Å; P183-Y420 HydrophobicContact CG-CE1 3.64Å; P183-Y420 HydrophobicContact CG-CE2 4.31Å; P183-Y420 HydrophobicContact CG-CG 4.07Å; P183-F422 HydrophobicContact CG-CE2 4.35Å; P183-F422 HydrophobicContact CG-CZ 4.34Å
184H88.9Confident91.7Very high56 Ų5620.3 Ų20.326%0.25911%0.108SC..SBendtrans-67.3-20172.9-64.880.3000112.3I182 S205 T206 M311 S312 F313I182-H184 PolarHBondContact O-N 3.38Å; H184-S205 WeakPolarHBondContact O-CA 3.48Å; H184-S205 PolarHBondContact O-OG 2.91Å; H184-T206 PolarHBondContact O-N 3.05Å; H184-T206 PolarHBondContact O-OG1 2.99Å; H184-M311 PolarHBondContact N-O 3Å; H184-S312 PolarHBondContact N-OG 3.27Å; H184-S312 WeakPolarHBondContact ND1-CB 3.38Å; H184-S312 PolarHBondContact ND1-OG 3.08Å; H184-F313 HydrophobicContact CB-CD2 3.95Å; H184-F313 HydrophobicContact CB-CE2 4.28Å
185S92.6Very high91.7Very high0 Ų021.5 Ų21.50%012%0.12CC..EExtended strand (participates in β ladder)trans-149.8145.5171.4-66.30000112.2P183 F204 S205 A211 M311 F313P183-S185 WeakPolarHBondContact CB-O 3.43Å; P183-S185 PolarHBondContact O-N 3.06Å; S185-F204 CarbonylContact C-O 3.59Å; S185-F204 VanDerWaalsContact CA-O 3.27Å; S185-F204 WeakPolarHBondContact CA-O 3.21Å; S185-S205 WeakPolarHBondContact OG-CB 3.33Å; S185-S205 PolarHBondContact OG-OG 2.98Å; S185-A211 WeakPolarHBondContact OG-CB 3.44Å; S185-M311 PolarHBondContact N-O 3.37Å; S185-M311 PolarHBondContact O-N 3.1Å; S185-F313 VanDerWaalsContact OG-CE2 3.26Å; S185-F313 WeakPolarHBondContact OG-CE2 3.33Å; S185-F313 WeakPolarHBondContact OG-CZ 3.27Å
186I95.1Very high92Very high0 Ų030.6 Ų30.60%015%0.154CC..EExtended strand (participates in β ladder)trans-128.5127176-58.2177.1000107.9L174 P183 F204 I279 I308 S309 L310L174-I186 HydrophobicContact CD1-CD1 4.21Å; L174-I186 HydrophobicContact CD1-CG2 4.25Å; P183-I186 HydrophobicContact CB-CG1 3.98Å; P183-I186 HydrophobicContact CG-CD1 4.33Å; P183-I186 HydrophobicContact CG-CG1 4.12Å; I186-F204 HydrophobicContact CB-CB 4.32Å; I186-F204 HydrophobicContact CB-CD2 4.41Å; I186-F204 PolarHBondContact N-O 3.05Å; I186-F204 PolarHBondContact O-N 2.93Å; I186-I279 HydrophobicContact CD1-CD1 3.69Å; I186-I308 HydrophobicContact CG2-CG2 3.7Å; I186-S309 CarbonylContact C-O 3.58Å; I186-S309 WeakPolarHBondContact CA-O 3.29Å; I186-L310 HydrophobicContact CD1-CD2 4.32Å; I186-L310 HydrophobicContact CG1-CD2 4.02Å; I186-L310 HydrophobicContact CG2-CD2 4.09Å
187A96.6Very high92.3Very high0 Ų034.4 Ų34.40%018%0.177CC..EExtended strand (participates in β ladder)trans-114.2122.9174.700000110.7Y189 Y203 F212 I308 S309A187-Y189 HydrophobicContact CB-CD2 4.3Å; A187-Y189 HydrophobicContact CB-CE2 3.49Å; A187-Y189 VanDerWaalsContact CB-CE2 3.49Å; A187-Y203 HydrophobicContact CB-CD1 3.59Å; A187-Y203 HydrophobicContact CB-CE1 3.66Å; A187-F212 HydrophobicContact CB-CE1 3.96Å; A187-F212 HydrophobicContact CB-CZ 3.97Å; A187-I308 WeakPolarHBondContact O-CA 3.49Å; A187-S309 PolarHBondContact N-O 2.92Å; A187-S309 PolarHBondContact O-N 2.92Å
188I97.7Very high92.7Very high1 Ų137.4 Ų37.41%0.00519%0.188CC..EExtended strand (participates in β ladder)trans-100.8117.3175.2-56.5-178.9000108.3I172 W201 H202 F204 F281 V306 I308I172-I188 HydrophobicContact CD1-CG2 3.85Å; I188-W201 HydrophobicContact CG2-CE3 4.08Å; I188-W201 WeakPolarHBondContact O-CA 3.45Å; I188-W201 WeakPolarHBondContact O-CB 2.95Å; I188-W201 PolarHBondContact O-N 2.75Å; I188-H202 HydrophobicContact CB-CB 4.42Å; I188-H202 PolarHBondContact N-O 3.47Å; I188-H202 PolarHBondContact O-N 3.41Å; I188-F204 HydrophobicContact CD1-CE2 4.03Å; I188-F281 HydrophobicContact CD1-CB 3.99Å; I188-F281 HydrophobicContact CD1-CD1 4.21Å; I188-F281 HydrophobicContact CD1-CG 4.43Å; I188-V306 HydrophobicContact CG2-CG2 3.87Å; I188-I308 HydrophobicContact CG1-CG1 4.45Å
189Y98.1Very high93.5Very high56 Ų5638.3 Ų38.322%0.2218%0.184CC..EExtended strand (participates in β ladder)trans-109.9150.4172.5-56-95.7000109.8A187 R199 P200 V306 R307A187-Y189 HydrophobicContact CB-CD2 4.3Å; A187-Y189 HydrophobicContact CB-CE2 3.49Å; A187-Y189 VanDerWaalsContact CB-CE2 3.49Å; Y189-R199 CarbonylContact C-O 3.59Å; Y189-R199 WeakPolarHBondContact CA-O 3.45Å; Y189-P200 HydrophobicContact CD1-CB 4.16Å; Y189-P200 HydrophobicContact CD1-CG 4.07Å; Y189-P200 HydrophobicContact CE1-CB 4.19Å; Y189-P200 HydrophobicContact CE1-CG 3.92Å; Y189-V306 WeakPolarHBondContact O-CA 3.26Å; Y189-V306 WeakPolarHBondContact O-CG2 3.03Å; Y189-R307 PolarHBondContact N-O 3.28Å; Y189-R307 PolarHBondContact O-N 3.07Å
190K97.7Very high94.1Very high0 Ų039.6 Ų39.60%019%0.193CC..EExtended strand (participates in β ladder)trans-127.6151.6170.165.6161.2179.7168.90112.9R199 W201 D299 W300 T302 M303 D305K190-R199 HydrophobicContact CG-CG 4.05Å; K190-R199 PolarHBondContact N-O 2.9Å; K190-R199 PolarHBondContact O-N 2.76Å; K190-W201 HydrophobicContact CB-CD2 4.14Å; K190-W201 HydrophobicContact CB-CE3 3.79Å; K190-W201 HydrophobicContact CB-CZ3 4.21Å; K190-W201 HydrophobicContact CD-CD2 3.64Å; K190-W201 HydrophobicContact CD-CE3 4Å; K190-W201 HydrophobicContact CD-CG 4.02Å; K190-W201 HydrophobicContact CD-CH2 4.25Å; K190-W201 HydrophobicContact CD-CZ2 3.93Å; K190-W201 HydrophobicContact CD-CZ3 4.29Å; K190-W201 HydrophobicContact CG-CB 4.18Å; K190-W201 HydrophobicContact CG-CD2 3.83Å; K190-W201 HydrophobicContact CG-CE3 4.02Å; K190-W201 HydrophobicContact CG-CG 3.92Å; K190-D299 PolarHBondContact NZ-O 2.89Å; K190-W300 VanDerWaalsContact NZ-C 3.34Å; K190-W300 PolarHBondContact NZ-O 3.37Å; K190-T302 PolarHBondContact NZ-O 3.18Å; K190-M303 HydrophobicContact CB-CB 4.11Å; K190-M303 HydrophobicContact CB-SD 4.48Å; K190-M303 HydrophobicContact CD-CB 3.92Å; K190-D305 WeakPolarHBondContact CA-O 3.42Å
191S98Very high94.6Very high1 Ų139.4 Ų39.41%0.00719%0.191CC..EExtended strand (participates in β ladder)trans-100.5152.8157.81700000109.6D193 F194 G195 T197 M303 T304 D305S191-D193 PolarHBondContact OG-N 3.28Å; S191-D193 PolarHBondContact OG-OD1 3.36Å; S191-F194 PolarHBondContact OG-N 3.12Å; S191-G195 PolarHBondContact OG-N 2.75Å; S191-T197 VanDerWaalsContact CA-O 3.31Å; S191-T197 WeakPolarHBondContact CA-O 3.27Å; S191-T197 WeakPolarHBondContact CB-O 3.4Å; S191-T197 PolarHBondContact OG-O 2.03Å; S191-M303 CarbonylContact O-C 3.52Å; S191-M303 VanDerWaalsContact O-CA 3.27Å; S191-M303 WeakPolarHBondContact O-CA 3.49Å; S191-M303 WeakPolarHBondContact O-CB 3.23Å; S191-T304 PolarHBondContact O-N 3.32Å; S191-T304 PolarHBondContact O-OG1 3.12Å; S191-T304 PolarHBondContact OG-OG1 3.29Å; S191-D305 WeakPolarHBondContact CB-OD2 2.99Å; S191-D305 PolarHBondContact N-O 2.94Å; S191-D305 PolarHBondContact OG-OD2 3.44Å
192S95.6Very high95.1Very high26 Ų2638.6 Ų38.618%0.18219%0.185CC..SBendtrans-122.29.5168.9-53.80000111.8R199 T302S192-R199 PolarHBondContact OG-NH2 3.5Å; S192-T302 PolarHBondContact OG-O 3.11Å; S192-T302 VanDerWaalsContact OG-O 3.04Å
193D95.7Very high95.6Very high46 Ų4638.2 Ų38.225%0.24618%0.182CC..SBendtrans-139.426.5-16666.4-6.6000113.3S191 R196 T197 T304S191-D193 PolarHBondContact OG-N 3.28Å; S191-D193 PolarHBondContact OG-OD1 3.36Å; D193-R196 WeakPolarHBondContact O-CD 3.23Å; D193-R196 WeakPolarHBondContact O-CG 3.33Å; D193-R196 PolarHBondContact OD1-N 3.12Å; D193-T197 VanDerWaalsContact CG-OG1 3.27Å; D193-T197 PolarHBondContact OD1-N 3.21Å; D193-T197 PolarHBondContact OD1-OG1 2.98Å; D193-T197 WeakPolarHBondContact OD2-CB 3.42Å; D193-T197 WeakPolarHBondContact OD2-CG2 3.26Å; D193-T197 PolarHBondContact OD2-N 3.28Å; D193-T197 VanDerWaalsContact OD2-N 3.16Å; D193-T197 PolarHBondContact OD2-OG1 3.36Å; D193-T304 PolarHBondContact N-OG1 3.5Å
194F96Very high95.7Very high72 Ų7238.7 Ų38.732%0.31618%0.183SC..SBendtrans63.858.6178.4-49-83.8000112.7G164 R166 S191 R196 T304 D305G164-F194 WeakPolarHBondContact O-CE1 2.88Å; R166-F194 HydrophobicContact CG-CZ 4.38Å; S191-F194 PolarHBondContact OG-N 3.12Å; F194-R196 PolarHBondContact O-N 3.08Å; F194-T304 HydrophobicContact CD1-CG2 3.64Å; F194-T304 HydrophobicContact CD2-CG2 4.26Å; F194-T304 HydrophobicContact CE1-CG2 3.58Å; F194-T304 HydrophobicContact CE2-CG2 4.21Å; F194-T304 HydrophobicContact CG-CG2 4Å; F194-T304 HydrophobicContact CZ-CG2 3.88Å; F194-T304 PolarHBondContact N-OG1 3.31Å; F194-D305 VanDerWaalsContact CA-OD2 3.26Å; F194-D305 WeakPolarHBondContact CA-OD2 3.36Å
195G95.3Very high95.9Very high27 Ų2736 Ų3628%0.27817%0.171SC..SBendtrans74.2-1.2173.900000116.4S191 W198 D305S191-G195 PolarHBondContact OG-N 2.75Å; G195-W198 PolarHBondContact O-NE1 3.21Å; G195-D305 PolarHBondContact N-OD2 2.54Å
196R96.5Very high95.7Very high212 Ų21238.9 Ų38.980%0.819%0.189SC*.SBendtrans-74-43.3-173.6-61.9175.5178.5-157.2-2.8112.9D193 F194D193-R196 WeakPolarHBondContact O-CD 3.23Å; D193-R196 WeakPolarHBondContact O-CG 3.33Å; D193-R196 PolarHBondContact OD1-N 3.12Å; F194-R196 PolarHBondContact O-N 3.08Å
197T97.3Very high95.4Very high90 Ų9039.9 Ų39.955%0.55219%0.194SC*.  trans-124.5150.2173.465.90000111.1S191 D193S191-T197 VanDerWaalsContact CA-O 3.31Å; S191-T197 WeakPolarHBondContact CA-O 3.27Å; S191-T197 WeakPolarHBondContact CB-O 3.4Å; S191-T197 PolarHBondContact OG-O 2.03Å; D193-T197 VanDerWaalsContact CG-OG1 3.27Å; D193-T197 PolarHBondContact OD1-N 3.21Å; D193-T197 PolarHBondContact OD1-OG1 2.98Å; D193-T197 WeakPolarHBondContact OD2-CB 3.42Å; D193-T197 WeakPolarHBondContact OD2-CG2 3.26Å; D193-T197 PolarHBondContact OD2-N 3.28Å; D193-T197 VanDerWaalsContact OD2-N 3.16Å; D193-T197 PolarHBondContact OD2-OG1 3.36Å
198W97.2Very high95.1Very high66 Ų6639.9 Ų39.925%0.2519%0.194CC..  trans-129120.8-175.9-68.987.7000109.3T160 G195 D305 R307T160-W198 HydrophobicContact CG2-CH2 3.87Å; T160-W198 HydrophobicContact CG2-CZ2 4.23Å; G195-W198 PolarHBondContact O-NE1 3.21Å; W198-D305 HydrophobicContact CH2-CB 3.54Å; W198-D305 HydrophobicContact CZ2-CB 4.14Å; W198-D305 HydrophobicContact CZ3-CB 4.26Å; W198-R307 HydrophobicContact CE3-CB 4.01Å; W198-R307 HydrophobicContact CH2-CB 4.04Å; W198-R307 HydrophobicContact CZ3-CB 3.57Å
199R96.1Very high94.7Very high67 Ų6745.8 Ų45.825%0.25322%0.217SC..EExtended strand (participates in β ladder)trans-111.4139.1173.350.8178.9163.8170-3.9110.4Y189 K190 S192 D299Y189-R199 CarbonylContact C-O 3.59Å; Y189-R199 WeakPolarHBondContact CA-O 3.45Å; K190-R199 HydrophobicContact CG-CG 4.05Å; K190-R199 PolarHBondContact N-O 2.9Å; K190-R199 PolarHBondContact O-N 2.76Å; S192-R199 PolarHBondContact OG-NH2 3.5Å; R199-D299 IonicContact CZ-OD1 3.65Å; R199-D299 IonicContact CZ-OD2 3.14Å; R199-D299 IonicContact NH1-OD1 2.7Å; R199-D299 IonicContact NH1-OD2 3.49Å; R199-D299 PolarHBondContact NH1-OD2 3.12Å; R199-D299 VanDerWaalsContact NH2-CG 3.33Å; R199-D299 IonicContact NH2-OD1 3.83Å; R199-D299 PolarHBondContact NH2-OD1 3Å; R199-D299 IonicContact NH2-OD2 3.76Å; R199-D299 PolarHBondContact NH2-OD2 3.26Å; R199-D299 VanDerWaalsContact NH2-OD2 3.16Å
200P96Very high94.1Very high45 Ų4547.9 Ų47.929%0.29223%0.225SC..EExtended strand (participates in β ladder)trans-58.8149.6168.5-15.727.8000110.4Y189 Y203 V232Y189-P200 HydrophobicContact CD1-CB 4.16Å; Y189-P200 HydrophobicContact CD1-CG 4.07Å; Y189-P200 HydrophobicContact CE1-CB 4.19Å; Y189-P200 HydrophobicContact CE1-CG 3.92Å; P200-Y203 HydrophobicContact CB-CE1 4.44Å; P200-Y203 HydrophobicContact CB-CE2 4.14Å; P200-Y203 WeakPolarHBondContact CB-OH 3.3Å; P200-Y203 WeakPolarHBondContact CG-OH 3.38Å; P200-V232 HydrophobicContact CB-CG1 4.22Å; P200-V232 HydrophobicContact CB-CG2 4.26Å; P200-V232 WeakPolarHBondContact O-CG2 3.41Å
201W95.4Very high93.7Very high0 Ų048.9 Ų48.90%023%0.233CC..EExtended strand (participates in β ladder)trans-134.3-40.3-173.4-157.621.8000112.2V169 I172 I188 K190 F281 T283 W300 M303V169-W201 HydrophobicContact CB-CH2 3.92Å; V169-W201 HydrophobicContact CG1-CH2 3.9Å; I172-W201 HydrophobicContact CD1-CE3 4Å; I172-W201 HydrophobicContact CD1-CZ3 3.54Å; I188-W201 HydrophobicContact CG2-CE3 4.08Å; I188-W201 WeakPolarHBondContact O-CA 3.45Å; I188-W201 WeakPolarHBondContact O-CB 2.95Å; I188-W201 PolarHBondContact O-N 2.75Å; K190-W201 HydrophobicContact CB-CD2 4.14Å; K190-W201 HydrophobicContact CB-CE3 3.79Å; K190-W201 HydrophobicContact CB-CZ3 4.21Å; K190-W201 HydrophobicContact CD-CD2 3.64Å; K190-W201 HydrophobicContact CD-CE3 4Å; K190-W201 HydrophobicContact CD-CG 4.02Å; K190-W201 HydrophobicContact CD-CH2 4.25Å; K190-W201 HydrophobicContact CD-CZ2 3.93Å; K190-W201 HydrophobicContact CD-CZ3 4.29Å; K190-W201 HydrophobicContact CG-CB 4.18Å; K190-W201 HydrophobicContact CG-CD2 3.83Å; K190-W201 HydrophobicContact CG-CE3 4.02Å; K190-W201 HydrophobicContact CG-CG 3.92Å; W201-F281 AromaticContact CD2-CE1 3.62Å; W201-F281 HydrophobicContact CD2-CE1 3.62Å; W201-F281 HydrophobicContact CD2-CZ 4.17Å; W201-F281 AromaticContact CE2-CE1 3.88Å; W201-F281 AromaticContact CE3-CE1 3.87Å; W201-F281 HydrophobicContact CE3-CE1 3.87Å; W201-F281 AromaticContact CG-CE1 3.97Å; W201-F281 HydrophobicContact CG-CE1 3.97Å; W201-F281 HydrophobicContact CG-CZ 4.17Å; W201-F281 HydrophobicContact CZ2-CE1 4.39Å; W201-F281 HydrophobicContact CZ3-CE1 4.35Å; W201-T283 HydrophobicContact CH2-CG2 3.82Å; W201-T283 HydrophobicContact CZ2-CG2 3.39Å; W201-W300 AromaticContact CD1-CD2 3.98Å; W201-W300 AromaticContact CD1-CE2 3.67Å; W201-W300 AromaticContact CD1-CE3 3.95Å; W201-W300 AromaticContact CD1-CH2 3.45Å; W201-W300 VanDerWaalsContact CD1-CH2 3.45Å; W201-W300 AromaticContact CD1-CZ2 3.39Å; W201-W300 AromaticContact CD1-CZ3 3.72Å; W201-W300 HydrophobicContact CG-CZ2 4.5Å; W201-W300 WeakPolarHBondContact CZ2-O 3.49Å; W201-W300 AromaticContact NE1-CD2 3.71Å; W201-W300 AromaticContact NE1-CE2 3.48Å; W201-W300 AromaticContact NE1-CZ2 3.7Å; W201-W300 AromaticContact NE1-NE1 3.86Å; W201-W300 PolarHBondContact NE1-O 2.85Å; W201-W300 VanDerWaalsContact O-CH2 3.28Å; W201-W300 WeakPolarHBondContact O-CH2 3.39Å; W201-W300 WeakPolarHBondContact O-CZ2 3.42Å; W201-M303 HydrophobicContact CE3-SD 4.41Å; W201-M303 HydrophobicContact CH2-CB 4.5Å; W201-M303 HydrophobicContact CH2-CG 4.41Å; W201-M303 HydrophobicContact CH2-SD 3.62Å; W201-M303 HydrophobicContact CZ3-SD 3.35Å; W201-M303 WeakPolarHBondContact CZ3-SD 3.35Å
202H95Very high93.4Very high3 Ų350.8 Ų50.81%0.01424%0.241CC..EExtended strand (participates in β ladder)trans-153.6152.9168.9-159.285.4000111.3I188 F204 V235 F281I188-H202 HydrophobicContact CB-CB 4.42Å; I188-H202 PolarHBondContact N-O 3.47Å; I188-H202 PolarHBondContact O-N 3.41Å; H202-F204 AromaticContact CD2-CD1 3.92Å; H202-F204 AromaticContact CD2-CD2 3.94Å; H202-F204 AromaticContact CD2-CE1 3.6Å; H202-F204 AromaticContact CD2-CE2 3.64Å; H202-F204 AromaticContact CD2-CZ 3.46Å; H202-F204 VanDerWaalsContact CD2-CZ 3.46Å; H202-F204 WeakPolarHBondContact CD2-CZ 3.44Å; H202-F204 AromaticContact NE2-CD1 3.8Å; H202-F204 AromaticContact NE2-CE1 3.38Å; H202-F204 WeakPolarHBondContact NE2-CE1 3.06Å; H202-F204 AromaticContact NE2-CZ 3.66Å; H202-V235 WeakPolarHBondContact NE2-CG2 3.46Å; H202-F281 HydrophobicContact CB-CB 4.37Å; H202-F281 HydrophobicContact CB-CD1 3.95Å; H202-F281 HydrophobicContact CB-CD2 3.58Å; H202-F281 HydrophobicContact CB-CE1 4.1Å; H202-F281 HydrophobicContact CB-CE2 3.75Å; H202-F281 HydrophobicContact CB-CG 3.68Å; H202-F281 HydrophobicContact CB-CZ 4Å; H202-F281 AromaticContact CE1-CD2 3.87Å; H202-F281 AromaticContact CG-CD2 3.36Å; H202-F281 AromaticContact CG-CE2 3.78Å; H202-F281 AromaticContact CG-CG 3.81Å; H202-F281 AromaticContact ND1-CD2 3.21Å; H202-F281 WeakPolarHBondContact ND1-CD2 3.4Å; H202-F281 AromaticContact ND1-CE2 3.38Å; H202-F281 WeakPolarHBondContact ND1-CE2 3.48Å
203Y95.2Very high93.1Very high32 Ų3251.8 Ų51.813%0.12526%0.256CS..EExtended strand (participates in β ladder)trans-126.2138.9172.5-62.9-66.9000111A187 P200 F212 L214 V232 L233 C234 V235A187-Y203 HydrophobicContact CB-CD1 3.59Å; A187-Y203 HydrophobicContact CB-CE1 3.66Å; P200-Y203 HydrophobicContact CB-CE1 4.44Å; P200-Y203 HydrophobicContact CB-CE2 4.14Å; P200-Y203 WeakPolarHBondContact CB-OH 3.3Å; P200-Y203 WeakPolarHBondContact CG-OH 3.38Å; Y203-F212 AromaticContact CD1-CD1 3.55Å; Y203-F212 HydrophobicContact CD1-CD1 3.55Å; Y203-F212 AromaticContact CD1-CD2 3.87Å; Y203-F212 HydrophobicContact CD1-CD2 3.87Å; Y203-F212 AromaticContact CD1-CE1 3.39Å; Y203-F212 HydrophobicContact CD1-CE1 3.39Å; Y203-F212 AromaticContact CD1-CE2 3.72Å; Y203-F212 HydrophobicContact CD1-CE2 3.72Å; Y203-F212 AromaticContact CD1-CG 3.79Å; Y203-F212 HydrophobicContact CD1-CG 3.79Å; Y203-F212 AromaticContact CD1-CZ 3.47Å; Y203-F212 HydrophobicContact CD1-CZ 3.47Å; Y203-F212 VanDerWaalsContact CD1-CZ 3.47Å; Y203-F212 HydrophobicContact CD2-CB 4.44Å; Y203-F212 HydrophobicContact CD2-CD2 4.49Å; Y203-F212 HydrophobicContact CD2-CG 4.28Å; Y203-F212 AromaticContact CE1-CD1 3.48Å; Y203-F212 HydrophobicContact CE1-CD1 3.48Å; Y203-F212 VanDerWaalsContact CE1-CD1 3.48Å; Y203-F212 AromaticContact CE1-CE1 3.5Å; Y203-F212 HydrophobicContact CE1-CE1 3.5Å; Y203-F212 HydrophobicContact CE1-CG 4.06Å; Y203-F212 HydrophobicContact CE1-CZ 4.09Å; Y203-F212 HydrophobicContact CG-CD1 4.14Å; Y203-F212 AromaticContact CG-CD2 3.8Å; Y203-F212 HydrophobicContact CG-CD2 3.8Å; Y203-F212 HydrophobicContact CG-CE1 4.29Å; Y203-F212 AromaticContact CG-CE2 3.95Å; Y203-F212 HydrophobicContact CG-CE2 3.95Å; Y203-F212 AromaticContact CG-CG 3.89Å; Y203-F212 HydrophobicContact CG-CG 3.89Å; Y203-F212 HydrophobicContact CG-CZ 4.2Å; Y203-L214 HydrophobicContact CD2-CD1 3.51Å; Y203-L214 HydrophobicContact CE2-CD1 3.74Å; Y203-V232 HydrophobicContact CD2-CG1 3.57Å; Y203-V232 HydrophobicContact CE2-CG1 3.61Å; Y203-L233 PolarHBondContact N-O 3.46Å; Y203-C234 CarbonylContact O-C 3.59Å; Y203-C234 VanDerWaalsContact O-CA 3.27Å; Y203-C234 WeakPolarHBondContact O-CA 3.32Å; Y203-V235 PolarHBondContact O-N 3.18Å
204F93.4Very high92.8Very high12 Ų1252 Ų525%0.05326%0.257CS..EExtended strand (participates in β ladder)trans-119.3137.4166.4-59-77000109S185 I186 I188 H202 V235 L237 I279 F281S185-F204 CarbonylContact C-O 3.59Å; S185-F204 VanDerWaalsContact CA-O 3.27Å; S185-F204 WeakPolarHBondContact CA-O 3.21Å; I186-F204 HydrophobicContact CB-CB 4.32Å; I186-F204 HydrophobicContact CB-CD2 4.41Å; I186-F204 PolarHBondContact N-O 3.05Å; I186-F204 PolarHBondContact O-N 2.93Å; I188-F204 HydrophobicContact CD1-CE2 4.03Å; H202-F204 AromaticContact CD2-CD1 3.92Å; H202-F204 AromaticContact CD2-CD2 3.94Å; H202-F204 AromaticContact CD2-CE1 3.6Å; H202-F204 AromaticContact CD2-CE2 3.64Å; H202-F204 AromaticContact CD2-CZ 3.46Å; H202-F204 VanDerWaalsContact CD2-CZ 3.46Å; H202-F204 WeakPolarHBondContact CD2-CZ 3.44Å; H202-F204 AromaticContact NE2-CD1 3.8Å; H202-F204 AromaticContact NE2-CE1 3.38Å; H202-F204 WeakPolarHBondContact NE2-CE1 3.06Å; H202-F204 AromaticContact NE2-CZ 3.66Å; F204-V235 WeakPolarHBondContact CA-O 3.44Å; F204-V235 HydrophobicContact CD1-CB 3.96Å; F204-V235 HydrophobicContact CD1-CG1 4.38Å; F204-V235 HydrophobicContact CE1-CB 4.24Å; F204-V235 HydrophobicContact CE1-CG1 4.49Å; F204-L237 HydrophobicContact CB-CD1 4.16Å; F204-L237 HydrophobicContact CB-CD2 3.61Å; F204-L237 HydrophobicContact CB-CG 3.69Å; F204-L237 HydrophobicContact CG-CD2 4.29Å; F204-I279 HydrophobicContact CD2-CG2 3.96Å; F204-I279 HydrophobicContact CE1-CG2 4.45Å; F204-I279 HydrophobicContact CE2-CG2 3.85Å; F204-I279 HydrophobicContact CG-CG2 4.3Å; F204-I279 HydrophobicContact CZ-CG2 4.11Å; F204-F281 HydrophobicContact CE2-CB 4.03Å; F204-F281 HydrophobicContact CZ-CB 3.8Å
205S92.7Very high92.5Very high0 Ų052.2 Ų52.20%027%0.265CS..EExtended strand (participates in β ladder)trans-155.4147.5178.7-170.60000113H184 S185 D207 C208 A211 V235 A236 L237H184-S205 WeakPolarHBondContact O-CA 3.48Å; H184-S205 PolarHBondContact O-OG 2.91Å; S185-S205 WeakPolarHBondContact OG-CB 3.33Å; S185-S205 PolarHBondContact OG-OG 2.98Å; S205-D207 PolarHBondContact O-N 3.23Å; S205-D207 PolarHBondContact OG-N 2.98Å; S205-D207 PolarHBondContact OG-O 2.96Å; S205-C208 PolarHBondContact OG-N 2.95Å; S205-A211 VanDerWaalsContact OG-CB 3.25Å; S205-A211 WeakPolarHBondContact OG-CB 3.34Å; S205-V235 PolarHBondContact N-O 2.72Å; S205-A236 CarbonylContact O-C 3.52Å; S205-A236 WeakPolarHBondContact O-CA 3.26Å; S205-L237 PolarHBondContact O-N 2.85Å
206T88.5Confident92Very high60 Ų6054.2 Ų54.237%0.36827%0.272SS..SBendtrans-68.6-20.4163.759.40000111.9H184 L237H184-T206 PolarHBondContact O-N 3.05Å; H184-T206 PolarHBondContact O-OG1 2.99Å; T206-L237 HydrophobicContact CG2-CB 4.02Å
207D88.9Confident91.3Very high22 Ų2245 Ų4512%0.11824%0.24CC..SBendtrans-148.784.3174-163.2-34.9000112.2S205 Y209 R210 A211 Y321 R325S205-D207 PolarHBondContact O-N 3.23Å; S205-D207 PolarHBondContact OG-N 2.98Å; S205-D207 PolarHBondContact OG-O 2.96Å; D207-Y209 PolarHBondContact O-N 3.38Å; D207-Y209 VanDerWaalsContact O-N 3.13Å; D207-Y209 PolarHBondContact OD1-N 2.91Å; D207-R210 HydrophobicContact CB-CB 4.08Å; D207-R210 PolarHBondContact O-N 2.95Å; D207-R210 PolarHBondContact OD1-N 3.36Å; D207-R210 VanDerWaalsContact OD1-N 3.15Å; D207-A211 VanDerWaalsContact O-CB 3.23Å; D207-A211 WeakPolarHBondContact O-CB 3.45Å; D207-A211 PolarHBondContact O-N 3.27Å; D207-Y321 PolarHBondContact OD1-OH 2.85Å; D207-Y321 WeakPolarHBondContact OD2-CE1 3.21Å; D207-Y321 PolarHBondContact OD2-OH 2.87Å; D207-R325 IonicContact OD1-NH1 2.73Å; D207-R325 PolarHBondContact OD1-NH1 3.17Å; D207-R325 IonicContact OD2-CZ 2.79Å; D207-R325 IonicContact OD2-NH1 3.36Å; D207-R325 PolarHBondContact OD2-NH1 2.99Å
208C90.9Very high90.1Very high0 Ų045.8 Ų45.80%024%0.241CC..Hα-helixtrans-52.5-33.8-178.8-74.60000114.7S205 F212 G213 L214 C234S205-C208 PolarHBondContact OG-N 2.95Å; C208-F212 PolarHBondContact O-N 2.96Å; C208-G213 PolarHBondContact O-N 3.35Å; C208-L214 CarbonylContact C-O 3.59Å; C208-L214 WeakPolarHBondContact CB-O 3.4Å; C208-L214 PolarHBondContact O-N 3.36Å; C208-C234 WeakPolarHBondContact CA-SG 3.46Å; C208-C234 HydrophobicContact CB-CB 3.62Å; C208-C234 WeakPolarHBondContact CB-SG 3.45Å; C208-C234 WeakPolarHBondContact SG-CB 3.3Å; C208-C234 CovalentContact SG-SG 2.03Å; C208-C234 PolarHBondContact SG-SG 3.49Å
209Y89.6Confident88.4Confident125 Ų12544.9 Ų44.949%0.4924%0.239SC..Hα-helixtrans-75.7-45.1-177.1-172.2-92.1000110.5D207 A211 G213 L214 Y321D207-Y209 PolarHBondContact O-N 3.38Å; D207-Y209 VanDerWaalsContact O-N 3.13Å; D207-Y209 PolarHBondContact OD1-N 2.91Å; Y209-A211 VanDerWaalsContact C-N 3.32Å; Y209-A211 PolarHBondContact O-N 3.29Å; Y209-G213 WeakPolarHBondContact O-CA 3.29Å; Y209-G213 PolarHBondContact O-N 2.84Å; Y209-G213 VanDerWaalsContact O-N 3.12Å; Y209-L214 VanDerWaalsContact CA-O 3.3Å; Y209-L214 WeakPolarHBondContact CA-O 3.21Å; Y209-L214 PolarHBondContact N-O 3.24Å; Y209-L214 VanDerWaalsContact N-O 3.13Å; Y209-Y321 HydrophobicContact CD1-CE2 4.26Å
210R86.2Confident86.7Confident99 Ų9948.9 Ų48.937%0.37426%0.261SS..Hα-helixtrans-65.8-34.2173.3-176.1177.5176.7-179.6-0.5112.5D207 H314 S316 Y321D207-R210 HydrophobicContact CB-CB 4.08Å; D207-R210 PolarHBondContact O-N 2.95Å; D207-R210 PolarHBondContact OD1-N 3.36Å; D207-R210 VanDerWaalsContact OD1-N 3.15Å; R210-H314 PolarHBondContact NH2-O 2.85Å; R210-S316 PolarHBondContact NH2-OG 3.41Å; R210-S316 VanDerWaalsContact NH2-OG 3.1Å; R210-Y321 HydrophobicContact CB-CE2 4.36Å
211A88.5Confident84.7Confident21 Ų2152.4 Ų52.417%0.17428%0.277CS..Hα-helixtrans-81.6-44.1-173.900000114.4S185 S205 D207 Y209 F313S185-A211 WeakPolarHBondContact OG-CB 3.44Å; S205-A211 VanDerWaalsContact OG-CB 3.25Å; S205-A211 WeakPolarHBondContact OG-CB 3.34Å; D207-A211 VanDerWaalsContact O-CB 3.23Å; D207-A211 WeakPolarHBondContact O-CB 3.45Å; D207-A211 PolarHBondContact O-N 3.27Å; Y209-A211 VanDerWaalsContact C-N 3.32Å; Y209-A211 PolarHBondContact O-N 3.29Å; A211-F313 HydrophobicContact CB-CE2 3.89Å; A211-F313 HydrophobicContact CB-CZ 3.47Å; A211-F313 VanDerWaalsContact CB-CZ 3.47Å
212F91.3Very high83.2Confident42 Ų4253.6 Ų53.618%0.18429%0.286CS..Hα-helixtrans-136.33.4-166.4-57.6-64.8000113.6A187 Y203 C208 L214 M311A187-F212 HydrophobicContact CB-CE1 3.96Å; A187-F212 HydrophobicContact CB-CZ 3.97Å; Y203-F212 AromaticContact CD1-CD1 3.55Å; Y203-F212 HydrophobicContact CD1-CD1 3.55Å; Y203-F212 AromaticContact CD1-CD2 3.87Å; Y203-F212 HydrophobicContact CD1-CD2 3.87Å; Y203-F212 AromaticContact CD1-CE1 3.39Å; Y203-F212 HydrophobicContact CD1-CE1 3.39Å; Y203-F212 AromaticContact CD1-CE2 3.72Å; Y203-F212 HydrophobicContact CD1-CE2 3.72Å; Y203-F212 AromaticContact CD1-CG 3.79Å; Y203-F212 HydrophobicContact CD1-CG 3.79Å; Y203-F212 AromaticContact CD1-CZ 3.47Å; Y203-F212 HydrophobicContact CD1-CZ 3.47Å; Y203-F212 VanDerWaalsContact CD1-CZ 3.47Å; Y203-F212 HydrophobicContact CD2-CB 4.44Å; Y203-F212 HydrophobicContact CD2-CD2 4.49Å; Y203-F212 HydrophobicContact CD2-CG 4.28Å; Y203-F212 AromaticContact CE1-CD1 3.48Å; Y203-F212 HydrophobicContact CE1-CD1 3.48Å; Y203-F212 VanDerWaalsContact CE1-CD1 3.48Å; Y203-F212 AromaticContact CE1-CE1 3.5Å; Y203-F212 HydrophobicContact CE1-CE1 3.5Å; Y203-F212 HydrophobicContact CE1-CG 4.06Å; Y203-F212 HydrophobicContact CE1-CZ 4.09Å; Y203-F212 HydrophobicContact CG-CD1 4.14Å; Y203-F212 AromaticContact CG-CD2 3.8Å; Y203-F212 HydrophobicContact CG-CD2 3.8Å; Y203-F212 HydrophobicContact CG-CE1 4.29Å; Y203-F212 AromaticContact CG-CE2 3.95Å; Y203-F212 HydrophobicContact CG-CE2 3.95Å; Y203-F212 AromaticContact CG-CG 3.89Å; Y203-F212 HydrophobicContact CG-CG 3.89Å; Y203-F212 HydrophobicContact CG-CZ 4.2Å; C208-F212 PolarHBondContact O-N 2.96Å; F212-L214 HydrophobicContact CB-CD1 4.31Å; F212-L214 HydrophobicContact CB-CG 4.34Å; F212-L214 PolarHBondContact O-N 2.96Å; F212-M311 HydrophobicContact CE1-CE 3.53Å; F212-M311 HydrophobicContact CZ-CE 3.6Å
213G90.5Very high81.9Confident47 Ų4761.7 Ų61.749%0.48532%0.323SS..SBendtrans6812.1-174.300000114.2C208 Y209C208-G213 PolarHBondContact O-N 3.35Å; Y209-G213 WeakPolarHBondContact O-CA 3.29Å; Y209-G213 PolarHBondContact O-N 2.84Å; Y209-G213 VanDerWaalsContact O-N 3.12Å
214L88.8Confident81.1Confident51 Ų5160.9 Ų60.927%0.26732%0.321SS..  trans-103.5145.7-175.6-68.2175.2000111.6Y203 C208 Y209 F212 C234Y203-L214 HydrophobicContact CD2-CD1 3.51Å; Y203-L214 HydrophobicContact CE2-CD1 3.74Å; C208-L214 CarbonylContact C-O 3.59Å; C208-L214 WeakPolarHBondContact CB-O 3.4Å; C208-L214 PolarHBondContact O-N 3.36Å; Y209-L214 VanDerWaalsContact CA-O 3.3Å; Y209-L214 WeakPolarHBondContact CA-O 3.21Å; Y209-L214 PolarHBondContact N-O 3.24Å; Y209-L214 VanDerWaalsContact N-O 3.13Å; F212-L214 HydrophobicContact CB-CD1 4.31Å; F212-L214 HydrophobicContact CB-CG 4.34Å; F212-L214 PolarHBondContact O-N 2.96Å; L214-C234 HydrophobicContact CB-CB 3.99Å; L214-C234 HydrophobicContact CD1-CB 4.07Å
215P88.7Confident80.4Confident75 Ų7563.7 Ų63.749%0.48734%0.339SS..  trans-64142.1168.629.4-34.4000110.1S217P215-S217 PolarHBondContact O-N 2.83Å; P215-S217 VanDerWaalsContact O-N 3.15Å
216T86.7Confident79.6Confident70 Ų7068 Ų6843%0.42937%0.369SS..EExtended strand (participates in β ladder)trans-64.1115.2169-54.70000109.1A236T216-A236 HydrophobicContact CG2-CB 3.8Å
217S81.8Confident79.1Confident19 Ų1969.8 Ų69.813%0.13339%0.39CS..EExtended strand (participates in β ladder)trans-97.3144.1178.866.90000111.6P215 C234P215-S217 PolarHBondContact O-N 2.83Å; P215-S217 VanDerWaalsContact O-N 3.15Å; S217-C234 PolarHBondContact N-O 2.89Å; S217-C234 PolarHBondContact OG-O 2.99Å
218N71.5Confident78.9Confident106 Ų10671 Ų7157%0.56740%0.397SS*.  trans-91.4126.4161.6-67.8-0.9000107.4H220 N221 S222N218-H220 PolarHBondContact O-N 3.17Å; N218-N221 HydrophobicContact CB-CB 4.28Å; N218-N221 PolarHBondContact O-N 3.4Å; N218-S222 PolarHBondContact O-N 2.83Å; N218-S222 VanDerWaalsContact O-N 3.14Å
219E61.2Low78.6Confident46 Ų4671.2 Ų71.222%0.21540%0.398CS..THydrogen-bonded Turntrans-58.8-16.1-174.3-58.7-176.1124.700114.8V235 L285E219-V235 HydrophobicContact CG-CG1 4.12Å; E219-V235 HydrophobicContact CG-CG2 3.56Å; E219-L285 HydrophobicContact CB-CD2 4.05Å; E219-L285 HydrophobicContact CB-CG 4.32Å; E219-L285 VanDerWaalsContact OE2-CD2 3.32Å; E219-L285 WeakPolarHBondContact OE2-CD2 3.45Å
220H60.1Low78.3Confident152 Ų15269.2 Ų69.270%0.70439%0.393SS*.THydrogen-bonded Turntrans-98.4-15.3179.1-55.4-5.9000113.2N218N218-H220 PolarHBondContact O-N 3.17Å
221N55Low78.4Confident118 Ų11869 Ų6963%0.63140%0.396SS*.THydrogen-bonded Turntrans-113.9-9-175.8-66.120.2000113.3N218 H223N218-N221 HydrophobicContact CB-CB 4.28Å; N218-N221 PolarHBondContact O-N 3.4Å; N221-H223 PolarHBondContact O-N 3.2Å; N221-H223 VanDerWaalsContact O-N 3.16Å
222S62.8Low78.5Confident26 Ų2669.6 Ų69.618%0.18240%0.397CS..SBendtrans-67.6107.9169.153.90000110N218 I224 L233N218-S222 PolarHBondContact O-N 2.83Å; N218-S222 VanDerWaalsContact O-N 3.14Å; S222-I224 PolarHBondContact O-N 3.13Å; S222-L233 WeakPolarHBondContact OG-CD1 3.47Å
223H67.4Low78.5Confident172 Ų17268.2 Ų68.280%0.79639%0.392SS*.  trans-70.975.4177.4-77.6-71.4000112.1N221 T225 N228N221-H223 PolarHBondContact O-N 3.2Å; N221-H223 VanDerWaalsContact O-N 3.16Å; H223-T225 PolarHBondContact O-N 3.04Å; H223-N228 PolarHBondContact O-ND2 2.73Å
224I78.3Confident78.6Confident15 Ų1566 Ų668%0.07737%0.369CS..  trans-80.6109.2170.7-57.5174.6000108.5S222 L233 R287 P288S222-I224 PolarHBondContact O-N 3.13Å; I224-L233 HydrophobicContact CD1-CD1 3.96Å; I224-L233 HydrophobicContact CD1-CD2 4.2Å; I224-L233 HydrophobicContact CD1-CG 4.12Å; I224-R287 HydrophobicContact CB-CG 4.39Å; I224-R287 HydrophobicContact CD1-CG 3.88Å; I224-R287 HydrophobicContact CG2-CB 4.46Å; I224-R287 HydrophobicContact CG2-CG 4.02Å; I224-P288 WeakPolarHBondContact O-CD 3.28Å
225T79Confident78.7Confident71 Ų7164.6 Ų64.644%0.43636%0.362SS..  trans-92.8175.2172.476.70000110.3H223 A227 N228 L229H223-T225 PolarHBondContact O-N 3.04Å; T225-A227 PolarHBondContact O-N 3.13Å; T225-A227 VanDerWaalsContact O-N 3.12Å; T225-A227 PolarHBondContact OG1-N 2.95Å; T225-A227 VanDerWaalsContact OG1-N 3.09Å; T225-N228 WeakPolarHBondContact CA-OD1 3.43Å; T225-N228 WeakPolarHBondContact CB-OD1 3.29Å; T225-N228 PolarHBondContact N-OD1 2.89Å; T225-N228 PolarHBondContact O-N 3.4Å; T225-N228 PolarHBondContact O-OD1 3.2Å; T225-N228 PolarHBondContact OG1-OD1 3.5Å; T225-L229 PolarHBondContact O-N 2.81Å
226S75.8Confident78.6Confident91 Ų9163.4 Ų63.464%0.63636%0.359SS*.SBendtrans-60.1-17.2170.6-51.50000114.2
227A79.2Confident78.5Confident98 Ų9860.6 Ų60.681%0.8134%0.341SS*.SBendtrans-85.9-34.2-179.200000113.3T225T225-A227 PolarHBondContact O-N 3.13Å; T225-A227 VanDerWaalsContact O-N 3.12Å; T225-A227 PolarHBondContact OG1-N 2.95Å; T225-A227 VanDerWaalsContact OG1-N 3.09Å
228N84.3Confident77.8Confident47 Ų4766.1 Ų66.125%0.25137%0.365SS..SBendtrans-107.626.4177.157.8-40.2000112.1H223 T225 Q230 E231H223-N228 PolarHBondContact O-ND2 2.73Å; T225-N228 WeakPolarHBondContact CA-OD1 3.43Å; T225-N228 WeakPolarHBondContact CB-OD1 3.29Å; T225-N228 PolarHBondContact N-OD1 2.89Å; T225-N228 PolarHBondContact O-N 3.4Å; T225-N228 PolarHBondContact O-OD1 3.2Å; T225-N228 PolarHBondContact OG1-OD1 3.5Å; N228-Q230 PolarHBondContact O-N 3.36Å; N228-E231 HydrophobicContact CB-CB 4.29Å; N228-E231 WeakPolarHBondContact CB-OE2 3.39Å; N228-E231 PolarHBondContact ND2-OE2 2.58Å; N228-E231 WeakPolarHBondContact O-CB 3.42Å; N228-E231 PolarHBondContact O-N 3.34Å
229L84.2Confident77Confident4 Ų464.5 Ų64.52%0.02136%0.36CS..THydrogen-bonded Turntrans-63.9-14.9-171-163.9137.8000114.9T225 R287 P288 A296 L297 W300T225-L229 PolarHBondContact O-N 2.81Å; L229-R287 PolarHBondContact O-NH1 2.76Å; L229-P288 HydrophobicContact CD1-CG 3.66Å; L229-A296 HydrophobicContact CD2-CB 4.21Å; L229-L297 HydrophobicContact CD1-CB 4.49Å; L229-L297 VanDerWaalsContact CD2-CA 3.45Å; L229-L297 HydrophobicContact CD2-CB 3.74Å; L229-L297 HydrophobicContact CD2-CD1 4.05Å; L229-W300 HydrophobicContact CD2-CB 4.29Å
230Q84.2Confident76.4Confident84 Ų8467 Ų6739%0.39337%0.367SS..THydrogen-bonded Turntrans-104.113.3173.8-56-160.7-14.100113.8N228 A296 D299 W300N228-Q230 PolarHBondContact O-N 3.36Å; Q230-A296 PolarHBondContact NE2-O 2.86Å; Q230-D299 PolarHBondContact NE2-OD2 3.18Å; Q230-W300 HydrophobicContact CB-CE3 3.93Å; Q230-W300 HydrophobicContact CB-CZ3 4.22Å; Q230-W300 HydrophobicContact CG-CE3 4.17Å; Q230-W300 VanDerWaalsContact O-CZ3 3.3Å; Q230-W300 WeakPolarHBondContact O-CZ3 3.44Å
231E87Confident75.6Confident95 Ų9567.4 Ų67.444%0.44437%0.37SS..PPolyproline II helixtrans-65136.4174.7-174.6173.2172.700111.1N228 R287N228-E231 HydrophobicContact CB-CB 4.29Å; N228-E231 WeakPolarHBondContact CB-OE2 3.39Å; N228-E231 PolarHBondContact ND2-OE2 2.58Å; N228-E231 WeakPolarHBondContact O-CB 3.42Å; N228-E231 PolarHBondContact O-N 3.34Å; E231-R287 VanDerWaalsContact O-CZ 3.29Å; E231-R287 PolarHBondContact O-NH1 3.15Å; E231-R287 PolarHBondContact O-NH2 2.95Å
232V91.3Very high74.6Confident32 Ų3263.5 Ų63.519%0.19435%0.352CS..PPolyproline II helixtrans-96120.6-178.4-178.20000108.6P200 Y203 W300P200-V232 HydrophobicContact CB-CG1 4.22Å; P200-V232 HydrophobicContact CB-CG2 4.26Å; P200-V232 WeakPolarHBondContact O-CG2 3.41Å; Y203-V232 HydrophobicContact CD2-CG1 3.57Å; Y203-V232 HydrophobicContact CE2-CG1 3.61Å; V232-W300 HydrophobicContact CG2-CH2 4.18Å; V232-W300 HydrophobicContact CG2-CZ3 4.4Å
233L91.2Very high73.2Confident14 Ų1469.7 Ų69.77%0.07337%0.372CS..PPolyproline II helixtrans-86.3155.1178.5-63.4-175.8000111.3Y203 S222 I224Y203-L233 PolarHBondContact N-O 3.46Å; S222-L233 WeakPolarHBondContact OG-CD1 3.47Å; I224-L233 HydrophobicContact CD1-CD1 3.96Å; I224-L233 HydrophobicContact CD1-CD2 4.2Å; I224-L233 HydrophobicContact CD1-CG 4.12Å
234C92.5Very high71.7Confident1 Ų169 Ų691%0.00736%0.364CS..EExtended strand (participates in β ladder)trans-116.8128.5158.9-173.80000110.6Y203 C208 L214 S217Y203-C234 CarbonylContact O-C 3.59Å; Y203-C234 VanDerWaalsContact O-CA 3.27Å; Y203-C234 WeakPolarHBondContact O-CA 3.32Å; C208-C234 WeakPolarHBondContact CA-SG 3.46Å; C208-C234 HydrophobicContact CB-CB 3.62Å; C208-C234 WeakPolarHBondContact CB-SG 3.45Å; C208-C234 WeakPolarHBondContact SG-CB 3.3Å; C208-C234 CovalentContact SG-SG 2.03Å; C208-C234 PolarHBondContact SG-SG 3.49Å; L214-C234 HydrophobicContact CB-CB 3.99Å; L214-C234 HydrophobicContact CD1-CB 4.07Å; S217-C234 PolarHBondContact N-O 2.89Å; S217-C234 PolarHBondContact OG-O 2.99Å
235V90.1Very high69.6Low20 Ų2071.7 Ų71.712%0.12138%0.384CS..EExtended strand (participates in β ladder)trans-114.6148-176.2178.50000110.1H202 Y203 F204 S205 E219 L237H202-V235 WeakPolarHBondContact NE2-CG2 3.46Å; Y203-V235 PolarHBondContact O-N 3.18Å; F204-V235 WeakPolarHBondContact CA-O 3.44Å; F204-V235 HydrophobicContact CD1-CB 3.96Å; F204-V235 HydrophobicContact CD1-CG1 4.38Å; F204-V235 HydrophobicContact CE1-CB 4.24Å; F204-V235 HydrophobicContact CE1-CG1 4.49Å; S205-V235 PolarHBondContact N-O 2.72Å; E219-V235 HydrophobicContact CG-CG1 4.12Å; E219-V235 HydrophobicContact CG-CG2 3.56Å; V235-L237 PolarHBondContact O-N 2.95Å
236A86.9Confident67.6Low51 Ų5175.8 Ų75.842%0.42140%0.398SS..EExtended strand (participates in β ladder)trans-68.3120.5-179.500000112.3S205 T216 Q238S205-A236 CarbonylContact O-C 3.52Å; S205-A236 WeakPolarHBondContact O-CA 3.26Å; T216-A236 HydrophobicContact CG2-CB 3.8Å; A236-Q238 PolarHBondContact O-N 3.48Å
237L84.4Confident65.7Low11 Ų1179.8 Ų79.86%0.05841%0.406CS..PPolyproline II helixtrans-69.9120.7158.2-70.7172000108P183 F204 S205 T206 V235 P239 I279P183-L237 VanDerWaalsContact O-CD1 3.32Å; P183-L237 WeakPolarHBondContact O-CD1 3.31Å; F204-L237 HydrophobicContact CB-CD1 4.16Å; F204-L237 HydrophobicContact CB-CD2 3.61Å; F204-L237 HydrophobicContact CB-CG 3.69Å; F204-L237 HydrophobicContact CG-CD2 4.29Å; S205-L237 PolarHBondContact O-N 2.85Å; T206-L237 HydrophobicContact CG2-CB 4.02Å; V235-L237 PolarHBondContact O-N 2.95Å; L237-P239 WeakPolarHBondContact O-CD 3.34Å; L237-I279 HydrophobicContact CD2-CD1 4.27Å; L237-I279 HydrophobicContact CD2-CG2 4.45Å
238Q68.1Low63.5Low135 Ų13578.3 Ų78.363%0.63140%0.401SS*.PPolyproline II helixtrans-68.5122.9174.5-65.7-170.15.500109.4A236A236-Q238 PolarHBondContact O-N 3.48Å
239P55.2Low61Low71 Ų7186.4 Ų86.446%0.46143%0.428SS..PPolyproline II helixtrans-64.6142.8178.9-22.834.8000112L237 E241 S242L237-P239 WeakPolarHBondContact O-CD 3.34Å; P239-E241 PolarHBondContact O-N 2.68Å; P239-S242 PolarHBondContact O-N 2.73Å; P239-S242 PolarHBondContact O-OG 3.06Å
240R48.6Very low58.2Low98 Ų9898.7 Ų98.737%0.3747%0.474SS..THydrogen-bonded Turntrans-49.1-24.6-178.5-171.5172.9177.8169.3-4.3115.1E416R240-E416 IonicContact CZ-OE1 2.66Å; R240-E416 IonicContact NH1-OE1 2.69Å; R240-E416 PolarHBondContact NH1-OE1 2.84Å; R240-E416 IonicContact NH2-OE1 3.42Å; R240-E416 PolarHBondContact NH2-OE1 3.07Å
241E42.4Very low55.8Low161 Ų161100.6 Ų100.675%0.75249%0.491SS*.THydrogen-bonded Turntrans-81.9-26.5-178.8-59.1174.8153.400113.9P239 Y243 Y244P239-E241 PolarHBondContact O-N 2.68Å; E241-Y243 VanDerWaalsContact C-N 3.29Å; E241-Y243 PolarHBondContact O-N 3.33Å; E241-Y244 PolarHBondContact O-N 2.91Å
242S33.7Very low52.8Low36 Ų36107.6 Ų107.625%0.25251%0.513SS..Hα-helixtrans-63.9-34.3-168.463.40000113P239 Y244 S245 H246P239-S242 PolarHBondContact O-N 2.73Å; P239-S242 PolarHBondContact O-OG 3.06Å; S242-Y244 VanDerWaalsContact C-N 3.28Å; S242-Y244 PolarHBondContact O-N 2.81Å; S242-S245 PolarHBondContact O-N 3.31Å; S242-S245 PolarHBondContact O-OG 2.99Å; S242-H246 PolarHBondContact O-CD2 3.11Å
243Y33.4Very low49.9Very low156 Ų156111 Ų11161%0.61254%0.539SS*.Hα-helixtrans-59.6-35.5-178-154.2-91.1000113E241E241-Y243 VanDerWaalsContact C-N 3.29Å; E241-Y243 PolarHBondContact O-N 3.33Å
244Y35.5Very low46.9Very low158 Ų158119 Ų11962%0.6258%0.578SS**Hα-helixtrans-76.2-26.1-178.3-69.3-83.7000113.2E241 S242 H246E241-Y244 PolarHBondContact O-N 2.91Å; S242-Y244 VanDerWaalsContact C-N 3.28Å; S242-Y244 PolarHBondContact O-N 2.81Å; Y244-H246 VanDerWaalsContact C-N 3.31Å; Y244-H246 PolarHBondContact O-N 3.05Å
245S34.7Very low43.8Very low71 Ų71126.1 Ų126.150%0.49762%0.616SS.*Hα-helixtrans-69.1-28.1-179.875.50000113.5S242 Q247 G248S242-S245 PolarHBondContact O-N 3.31Å; S242-S245 PolarHBondContact O-OG 2.99Å; S245-Q247 VanDerWaalsContact C-N 3.3Å; S245-Q247 PolarHBondContact O-N 3.32Å; S245-G248 PolarHBondContact O-N 2.61Å
246H38Very low40.8Very low157 Ų157129.9 Ų129.973%0.72764%0.643SS**THydrogen-bonded Turntrans-77.3-8.3-173.6-79.1-69.9000114.9S242 Y244S242-H246 PolarHBondContact O-CD2 3.11Å; Y244-H246 VanDerWaalsContact C-N 3.31Å; Y244-H246 PolarHBondContact O-N 3.05Å
247Q35.2Very low38Very low175 Ų175134.9 Ų134.982%0.81865%0.652SS**THydrogen-bonded Turntrans-87.2-12.5170.9-60.7-168.17.900113.1S245S245-Q247 VanDerWaalsContact C-N 3.3Å; S245-Q247 PolarHBondContact O-N 3.32Å
248G32.1Very low35.1Very low67 Ų67141.4 Ų141.469%0.69169%0.685SS**SBendtrans-106.1-10.7-168.600000117.5S245S245-G248 PolarHBondContact O-N 2.61Å
249R32Very low33.4Very low218 Ų218144.6 Ų144.682%0.82370%0.697SS**  trans-128.8115.2-173.6-81.1-176.8168165.7-2.6114.1V251R249-V251 PolarHBondContact O-N 3.3Å; R249-V251 VanDerWaalsContact O-N 3.16Å
250R26.5Very low32.1Very low261 Ų261148.5 Ų148.599%0.98571%0.714SS**  trans-64.7105.2163-76.8177.3169171.1-4.1109.7
251V32.4Very low31.1Very low125 Ų125153 Ų15376%0.75874%0.737SS**  trans-116.6133.6162.9-178.20000107.9R249R249-V251 PolarHBondContact O-N 3.3Å; R249-V251 VanDerWaalsContact O-N 3.16Å
252R25.6Very low30.7Very low242 Ų242150.1 Ų150.191%0.91373%0.732SS**  trans-89.4151.2178.7-68.1173.3169.9166.4-5.5109.8
253S28.9Very low30.3Very low104 Ų104156.1 Ų156.173%0.72776%0.761SS**  trans71.2140.2-174.5-148.40000113.2
254M29.6Very low30.3Very low181 Ų181156 Ų15689%0.89277%0.77SS**  cis-140.2167.99.1-146.8159.4-176.900110.7
255N25.6Very low30.2Very low151 Ų151154.4 Ų154.481%0.80778%0.776SS**  trans-82.7160.6-166.7-79.5-21.3000116.1
256S27.2Very low29.9Very low98 Ų98162 Ų16269%0.68579%0.794SS**  trans62.6133.2170.555.40000116
257Y28.8Very low29.4Very low156 Ų156161.4 Ų161.461%0.61280%0.796SS**  cis-119.9165.235.8-82.4-97.9000115.8I10I10-Y257 HydrophobicContact CD1-CE1 4.03Å
258I24.5Very low29.2Very low148 Ų148163 Ų16376%0.75980%0.801SS**  trans-93.4122.8-178.9-61.1167.9000110.1
259F31.2Very low28.9Very low202 Ų202163.9 Ų163.989%0.88681%0.81SS**  trans-130.3141.1155-95.4-88.1000108.4K261F259-K261 PolarHBondContact O-N 2.7Å
260N28.7Very low28.8Very low153 Ų153156.5 Ų156.582%0.81880%0.802SS**PPolyproline II helixtrans-68.5126-174.3-70.8-20.3000111.1
261K28.1Very low29Very low193 Ų193151 Ų15184%0.83979%0.789SS**PPolyproline II helixtrans-79.5128.3166.8-80-175.6170.6-176.60110.2F259F259-K261 PolarHBondContact O-N 2.7Å
262P32.5Very low29Very low100 Ų100146 Ų14665%0.64976%0.763SS**PPolyproline II helixtrans-65.6137.5158.7-15.930.8000109.9I264P262-I264 HydrophobicContact CB-CG1 4.47Å; P262-I264 PolarHBondContact O-N 2.76Å
263N26.1Very low29.9Very low162 Ų162136 Ų13687%0.86673%0.728SS**  trans-82.3101.1167.6-85.3-26.3000109
264I33.7Very low30.7Very low154 Ų154134.1 Ų134.179%0.7971%0.714SS**  trans-108.4110.4168-61-179.1000108.5P262P262-I264 HydrophobicContact CB-CG1 4.47Å; P262-I264 PolarHBondContact O-N 2.76Å
265T32Very low31.7Very low124 Ų124129 Ų12976%0.76170%0.696SS**  trans-85.7128.3-179.346.30000111.8
266R28.6Very low33.2Very low231 Ų231127.4 Ų127.487%0.87269%0.688SS**  trans20.2101.6152.6-64.9177.6176169.8-2.5116.6
267N28.2Very low35.4Very low145 Ų145125.9 Ų125.978%0.77567%0.667SS**  178.4175.9120.2-89.1-16.2000111.2
268F31.1Very low38.1Very low208 Ų208122 Ų12291%0.91266%0.659SS**  trans70.6115.5-179.8-64.4-83.1000116.6
269G25.2Very low41.3Very low85 Ų85115.4 Ų115.488%0.87663%0.625SS**  trans-87.4144.6162.400000110.6
270G30.8Very low44.2Very low64 Ų64108.3 Ų108.366%0.6660%0.604SS**  trans160.3101.7178.400000110G272G270-G272 PolarHBondContact O-N 2.78Å; G270-G272 VanDerWaalsContact O-N 3.07Å
271M30.3Very low47.2Very low145 Ų145101.2 Ų101.271%0.71457%0.566SS**  trans-56.5116.3-175.5-69.8171.368.500110.5R112R112-M271 PolarHBondContact NE-O 3Å; R112-M271 VanDerWaalsContact NE-O 3.16Å; R112-M271 PolarHBondContact NH2-O 3.08Å
272G31.9Very low50.3Low20 Ų2093.7 Ų93.721%0.20654%0.538CS..  trans-150.2155.8177.400000109.7G270G270-G272 PolarHBondContact O-N 2.78Å; G270-G272 VanDerWaalsContact O-N 3.07Å
273V43.9Very low53.2Low31 Ų3189 Ų8919%0.18851%0.507CS..  trans-68.2134.4168.7-171.10000107.6W277V273-W277 HydrophobicContact CG1-CB 3.91Å; V273-W277 HydrophobicContact CG1-CE3 3.97Å
274P47.5Very low56.2Low66 Ų6683 Ų8343%0.42948%0.476SS..  trans-56.4142.3168.5-22.533.7000110.2D276 W277P274-D276 PolarHBondContact O-N 3.26Å; P274-W277 PolarHBondContact O-N 2.85Å
275S49.7Very low58.6Low72 Ų7278.8 Ų78.850%0.50346%0.455SS..THydrogen-bonded Turntrans-52.1-20.6176.640.10000114Q175Q175-S275 PolarHBondContact NE2-O 2.96Å
276D57.8Low60.8Low119 Ų11974.4 Ų74.464%0.63643%0.434SS*.THydrogen-bonded Turntrans-98.53.2-165.6-42.5-13.5000112.8P274 V278P274-D276 PolarHBondContact O-N 3.26Å; D276-V278 PolarHBondContact O-N 2.81Å
277W71.8Confident63.5Low66 Ų6664.2 Ų64.225%0.2540%0.396CS..  trans-88.895.9-174.1-169.457.2000113.9Q175 P176 I182 V273 P274 I279Q175-W277 PolarHBondContact OE1-O 3.31Å; P176-W277 HydrophobicContact CB-CE3 4.41Å; P176-W277 HydrophobicContact CB-CZ3 4.4Å; P176-W277 WeakPolarHBondContact CD-O 3.14Å; P176-W277 HydrophobicContact CG-CE3 3.69Å; P176-W277 HydrophobicContact CG-CZ3 3.63Å; I182-W277 HydrophobicContact CD1-CE3 4.16Å; I182-W277 HydrophobicContact CD1-CH2 3.9Å; I182-W277 HydrophobicContact CD1-CZ3 3.43Å; I182-W277 VanDerWaalsContact CD1-CZ3 3.43Å; I182-W277 HydrophobicContact CG1-CH2 4.33Å; I182-W277 HydrophobicContact CG1-CZ3 3.79Å; I182-W277 HydrophobicContact CG2-CH2 3.69Å; I182-W277 HydrophobicContact CG2-CZ3 3.97Å; V273-W277 HydrophobicContact CG1-CB 3.91Å; V273-W277 HydrophobicContact CG1-CE3 3.97Å; P274-W277 PolarHBondContact O-N 2.85Å; W277-I279 HydrophobicContact CH2-CD1 3.63Å; W277-I279 HydrophobicContact CH2-CG1 3.71Å; W277-I279 HydrophobicContact CZ2-CD1 4.24Å; W277-I279 HydrophobicContact CZ2-CG1 3.86Å; W277-I279 HydrophobicContact CZ3-CD1 4.08Å; W277-I279 HydrophobicContact CZ3-CG1 4.18Å
278V86.4Confident66.2Low73 Ų7359.6 Ų59.644%0.44237%0.374SS..  trans-95.4138.9175.3-168.10000111.2D276 A280D276-V278 PolarHBondContact O-N 2.81Å; V278-A280 HydrophobicContact CG1-CB 4.3Å
279I91Very high68.6Low11 Ų1151.2 Ų51.26%0.05634%0.343CS..EExtended strand (participates in β ladder)trans-97.9114.2162.6-52.9173.5000107.8S173 L174 P176 I186 F204 L237 W277S173-I279 CarbonylContact C-O 3.2Å; S173-I279 WeakPolarHBondContact CA-O 3.5Å; L174-I279 HydrophobicContact CB-CB 4.3Å; L174-I279 PolarHBondContact N-O 3.12Å; L174-I279 PolarHBondContact O-N 3.01Å; P176-I279 HydrophobicContact CG-CD1 4.4Å; I186-I279 HydrophobicContact CD1-CD1 3.69Å; F204-I279 HydrophobicContact CD2-CG2 3.96Å; F204-I279 HydrophobicContact CE1-CG2 4.45Å; F204-I279 HydrophobicContact CE2-CG2 3.85Å; F204-I279 HydrophobicContact CG-CG2 4.3Å; F204-I279 HydrophobicContact CZ-CG2 4.11Å; L237-I279 HydrophobicContact CD2-CD1 4.27Å; L237-I279 HydrophobicContact CD2-CG2 4.45Å; W277-I279 HydrophobicContact CH2-CD1 3.63Å; W277-I279 HydrophobicContact CH2-CG1 3.71Å; W277-I279 HydrophobicContact CZ2-CD1 4.24Å; W277-I279 HydrophobicContact CZ2-CG1 3.86Å; W277-I279 HydrophobicContact CZ3-CD1 4.08Å; W277-I279 HydrophobicContact CZ3-CG1 4.18Å
280A92.1Very high71.4Confident53 Ų5352.6 Ų52.644%0.43833%0.334SS..EExtended strand (participates in β ladder)trans-127.1132.9-174.700000112.8I172 V278I172-A280 WeakPolarHBondContact O-CA 3.37Å; V278-A280 HydrophobicContact CG1-CB 4.3Å
281F93.3Very high73.8Confident3 Ų356.7 Ų56.71%0.01333%0.33CS..EExtended strand (participates in β ladder)trans-109.2120.8170160.2-124.8000109.1Y171 I172 I188 W201 H202 F204 T283 W300Y171-F281 CarbonylContact C-O 3.55Å; Y171-F281 WeakPolarHBondContact CA-O 3.39Å; Y171-F281 WeakPolarHBondContact CB-O 3.39Å; I172-F281 HydrophobicContact CD1-CD1 4.44Å; I172-F281 PolarHBondContact N-O 3.44Å; I172-F281 PolarHBondContact O-N 3.07Å; I188-F281 HydrophobicContact CD1-CB 3.99Å; I188-F281 HydrophobicContact CD1-CD1 4.21Å; I188-F281 HydrophobicContact CD1-CG 4.43Å; W201-F281 AromaticContact CD2-CE1 3.62Å; W201-F281 HydrophobicContact CD2-CE1 3.62Å; W201-F281 HydrophobicContact CD2-CZ 4.17Å; W201-F281 AromaticContact CE2-CE1 3.88Å; W201-F281 AromaticContact CE3-CE1 3.87Å; W201-F281 HydrophobicContact CE3-CE1 3.87Å; W201-F281 AromaticContact CG-CE1 3.97Å; W201-F281 HydrophobicContact CG-CE1 3.97Å; W201-F281 HydrophobicContact CG-CZ 4.17Å; W201-F281 HydrophobicContact CZ2-CE1 4.39Å; W201-F281 HydrophobicContact CZ3-CE1 4.35Å; H202-F281 HydrophobicContact CB-CB 4.37Å; H202-F281 HydrophobicContact CB-CD1 3.95Å; H202-F281 HydrophobicContact CB-CD2 3.58Å; H202-F281 HydrophobicContact CB-CE1 4.1Å; H202-F281 HydrophobicContact CB-CE2 3.75Å; H202-F281 HydrophobicContact CB-CG 3.68Å; H202-F281 HydrophobicContact CB-CZ 4Å; H202-F281 AromaticContact CE1-CD2 3.87Å; H202-F281 AromaticContact CG-CD2 3.36Å; H202-F281 AromaticContact CG-CE2 3.78Å; H202-F281 AromaticContact CG-CG 3.81Å; H202-F281 AromaticContact ND1-CD2 3.21Å; H202-F281 WeakPolarHBondContact ND1-CD2 3.4Å; H202-F281 AromaticContact ND1-CE2 3.38Å; H202-F281 WeakPolarHBondContact ND1-CE2 3.48Å; F204-F281 HydrophobicContact CE2-CB 4.03Å; F204-F281 HydrophobicContact CZ-CB 3.8Å; F281-T283 HydrophobicContact CE1-CG2 3.9Å; F281-T283 HydrophobicContact CZ-CG2 4.04Å; F281-W300 HydrophobicContact CZ-CZ2 4.24Å
282S93.1Very high76.4Confident36 Ų3653.7 Ų53.725%0.25232%0.322SS..EExtended strand (participates in β ladder)trans-98.3131.7169.7177.10000111.4Y170 T284Y170-S282 WeakPolarHBondContact O-CA 3.33Å; Y170-S282 PolarHBondContact O-OG 3.15Å; S282-T284 VanDerWaalsContact C-N 3.27Å; S282-T284 PolarHBondContact O-N 2.83Å; S282-T284 PolarHBondContact OG-N 2.83Å; S282-T284 PolarHBondContact OG-OG1 3.12Å
283T92.6Very high78.9Confident0 Ų054.6 Ų54.60%032%0.319CS..SBendtrans-72-22.5-178.563.70000112.9V169 Y170 W201 F281 W300V169-T283 HydrophobicContact CG1-CG2 4.28Å; V169-T283 WeakPolarHBondContact O-CB 3.28Å; V169-T283 WeakPolarHBondContact O-CG2 3.49Å; V169-T283 PolarHBondContact O-OG1 2.94Å; Y170-T283 WeakPolarHBondContact CA-OG1 3.35Å; Y170-T283 PolarHBondContact O-N 2.95Å; Y170-T283 PolarHBondContact O-OG1 3.37Å; W201-T283 HydrophobicContact CH2-CG2 3.82Å; W201-T283 HydrophobicContact CZ2-CG2 3.39Å; F281-T283 HydrophobicContact CE1-CG2 3.9Å; F281-T283 HydrophobicContact CZ-CG2 4.04Å; T283-W300 VanDerWaalsContact O-CD1 3.24Å; T283-W300 PolarHBondContact O-NE1 2.82Å
284T88.6Confident81.1Confident37 Ų3755.1 Ų55.123%0.22732%0.324CS..SBendtrans-101.5-16.9-178.249.90000114.5S282 R287 A289 M301S282-T284 VanDerWaalsContact C-N 3.27Å; S282-T284 PolarHBondContact O-N 2.83Å; S282-T284 PolarHBondContact OG-N 2.83Å; S282-T284 PolarHBondContact OG-OG1 3.12Å; T284-R287 PolarHBondContact O-N 2.83Å; T284-R287 VanDerWaalsContact O-N 3.17Å; T284-A289 HydrophobicContact CG2-CB 4Å; T284-M301 HydrophobicContact CG2-CE 3.82Å; T284-M301 HydrophobicContact CG2-SD 3.75Å
285L85Confident83.2Confident65 Ų6557.2 Ų57.234%0.3434%0.337SS..THydrogen-bonded Turntrans-64.3136.9-178.1-175.161.4000111E219 R287E219-L285 HydrophobicContact CB-CD2 4.05Å; E219-L285 HydrophobicContact CB-CG 4.32Å; E219-L285 VanDerWaalsContact OE2-CD2 3.32Å; E219-L285 WeakPolarHBondContact OE2-CD2 3.45Å; L285-R287 PolarHBondContact O-N 2.99Å
286G76.9Confident85.2Confident32 Ų3255.6 Ų55.633%0.3333%0.328SS..THydrogen-bonded Turntrans71.3-2.7-174.800000115.6
287R86.7Confident86.9Confident18 Ų1849.9 Ų49.97%0.06830%0.298CS..SBendtrans-111.9150.4-175-51-169.4-170.1-111.2-15.2111.7I224 L229 E231 T284 L285 A289 W300I224-R287 HydrophobicContact CB-CG 4.39Å; I224-R287 HydrophobicContact CD1-CG 3.88Å; I224-R287 HydrophobicContact CG2-CB 4.46Å; I224-R287 HydrophobicContact CG2-CG 4.02Å; L229-R287 PolarHBondContact O-NH1 2.76Å; E231-R287 VanDerWaalsContact O-CZ 3.29Å; E231-R287 PolarHBondContact O-NH1 3.15Å; E231-R287 PolarHBondContact O-NH2 2.95Å; T284-R287 PolarHBondContact O-N 2.83Å; T284-R287 VanDerWaalsContact O-N 3.17Å; L285-R287 PolarHBondContact O-N 2.99Å; R287-A289 VanDerWaalsContact C-N 3.35Å; R287-A289 PolarHBondContact O-N 2.69Å; R287-W300 VanDerWaalsContact CZ-CE2 3.47Å; R287-W300 VanDerWaalsContact NH2-CZ2 3.29Å
288P83.7Confident87.9Confident47 Ų4747.6 Ų47.631%0.30529%0.29SS..  trans-7287.4178.928.7-34.3000111.2I224 L229I224-P288 WeakPolarHBondContact O-CD 3.28Å; L229-P288 HydrophobicContact CD1-CG 3.66Å
289A82.7Confident88.2Confident32 Ų3246.8 Ų46.826%0.26428%0.283SS..  trans-96.822.5-174.800000114.6T284 R287 W293 L297T284-A289 HydrophobicContact CG2-CB 4Å; R287-A289 VanDerWaalsContact C-N 3.35Å; R287-A289 PolarHBondContact O-N 2.69Å; A289-W293 VanDerWaalsContact O-CD1 3.24Å; A289-W293 PolarHBondContact O-NE1 2.98Å; A289-L297 HydrophobicContact CB-CD2 3.89Å
290T83.1Confident88.4Confident114 Ų11446.4 Ų46.470%0.69928%0.281SS*.PPolyproline II helixtrans-57.6141172.648.60000111.4P292T290-P292 CarbonylContact O-C 3.57Å
291R82.6Confident88.5Confident150 Ų15043.9 Ų43.957%0.56626%0.261SS*.SBendtrans-91.3146.6178.6-70.9-174.8171.3-156.2-3.5111.9
292P83.1Confident88.7Confident83 Ų8343.9 Ų43.954%0.53926%0.261SS..SBendcis-66.7141.3-6.629.5-35.5000111.7T290 T477T290-P292 CarbonylContact O-C 3.57Å; P292-T477 HydrophobicContact CB-CG2 4.43Å
293W86.1Confident88.9Confident38 Ų3842.2 Ų42.214%0.14425%0.249CC..PPolyproline II helixtrans-67.2145.2-176.1-68.1-29.2000112.2Y170 A289 L297 I298 M301Y170-W293 AromaticContact CE1-CH2 3.88Å; Y170-W293 HydrophobicContact CE1-CH2 3.88Å; Y170-W293 HydrophobicContact CE1-CZ2 4.36Å; Y170-W293 HydrophobicContact CE2-CH2 4.31Å; Y170-W293 AromaticContact CZ-CH2 3.63Å; Y170-W293 WeakPolarHBondContact OH-CH2 3.48Å; A289-W293 VanDerWaalsContact O-CD1 3.24Å; A289-W293 PolarHBondContact O-NE1 2.98Å; W293-L297 HydrophobicContact CB-CD2 4.19Å; W293-L297 HydrophobicContact CD2-CD2 4.48Å; W293-L297 HydrophobicContact CG-CD2 3.93Å; W293-I298 HydrophobicContact CB-CD1 4.23Å; W293-I298 HydrophobicContact CB-CG1 4.02Å; W293-I298 HydrophobicContact CE3-CG1 4.41Å; W293-M301 HydrophobicContact CE3-SD 4.2Å; W293-M301 HydrophobicContact CH2-CE 3.62Å; W293-M301 HydrophobicContact CH2-SD 3.92Å; W293-M301 HydrophobicContact CZ2-CE 4.22Å; W293-M301 HydrophobicContact CZ2-SD 4.27Å; W293-M301 HydrophobicContact CZ3-CE 4Å; W293-M301 HydrophobicContact CZ3-SD 3.91Å
294S89.6Confident89.1Confident43 Ų4342.2 Ų42.230%0.30125%0.249SC..PPolyproline II helixtrans-66.3149174.370.10000111.2A296 L297 I298S294-A296 PolarHBondContact O-N 2.81Å; S294-L297 PolarHBondContact O-N 3.2Å; S294-L297 WeakPolarHBondContact OG-CB 3.43Å; S294-L297 PolarHBondContact OG-N 2.91Å; S294-I298 PolarHBondContact O-N 3.44Å
295P91.6Very high89.5Confident109 Ų10940.7 Ų40.771%0.70824%0.24SC*.Hα-helixtrans-55.5-34174.1-28.236.1000113.3I298 D299P295-I298 PolarHBondContact O-N 2.93Å; P295-D299 PolarHBondContact O-N 2.81Å
296A91.3Very high90.1Very high38 Ų3837.6 Ų37.631%0.31422%0.223SC..Hα-helixtrans-64.7-36.6175.700000112.9L229 Q230 S294 W300L229-A296 HydrophobicContact CD2-CB 4.21Å; Q230-A296 PolarHBondContact NE2-O 2.86Å; S294-A296 PolarHBondContact O-N 2.81Å; A296-W300 WeakPolarHBondContact O-CB 3.46Å; A296-W300 PolarHBondContact O-N 3.26Å
297L92.5Very high91.2Very high0 Ų039.8 Ų39.80%022%0.222CC..Hα-helixtrans-73.8-37.9174.9-179.261.1000111.2L229 A289 W293 S294 D299 W300 M301L229-L297 HydrophobicContact CD1-CB 4.49Å; L229-L297 VanDerWaalsContact CD2-CA 3.45Å; L229-L297 HydrophobicContact CD2-CB 3.74Å; L229-L297 HydrophobicContact CD2-CD1 4.05Å; A289-L297 HydrophobicContact CB-CD2 3.89Å; W293-L297 HydrophobicContact CB-CD2 4.19Å; W293-L297 HydrophobicContact CD2-CD2 4.48Å; W293-L297 HydrophobicContact CG-CD2 3.93Å; S294-L297 PolarHBondContact O-N 3.2Å; S294-L297 WeakPolarHBondContact OG-CB 3.43Å; S294-L297 PolarHBondContact OG-N 2.91Å; L297-D299 VanDerWaalsContact C-N 3.34Å; L297-D299 PolarHBondContact O-N 2.77Å; L297-W300 WeakPolarHBondContact O-CB 3.15Å; L297-W300 PolarHBondContact O-N 2.67Å; L297-M301 HydrophobicContact CD1-CG 4.1Å; L297-M301 HydrophobicContact CD1-SD 4.12Å; L297-M301 HydrophobicContact CG-CG 4.39Å; L297-M301 HydrophobicContact CG-SD 4Å; L297-M301 WeakPolarHBondContact O-CB 3.4Å; L297-M301 VanDerWaalsContact O-CG 3.31Å; L297-M301 WeakPolarHBondContact O-CG 3.31Å; L297-M301 PolarHBondContact O-N 2.8Å
298I93.1Very high91.7Very high18 Ų1839 Ų399%0.09222%0.219CC..Hα-helixtrans-61.7-42.6175-67.5160000110.6W293 S294 P295 M301 T302W293-I298 HydrophobicContact CB-CD1 4.23Å; W293-I298 HydrophobicContact CB-CG1 4.02Å; W293-I298 HydrophobicContact CE3-CG1 4.41Å; S294-I298 PolarHBondContact O-N 3.44Å; P295-I298 PolarHBondContact O-N 2.93Å; I298-M301 PolarHBondContact O-N 3.09Å; I298-T302 WeakPolarHBondContact O-CB 3.37Å; I298-T302 PolarHBondContact O-N 3.12Å; I298-T302 PolarHBondContact O-OG1 2.82Å
299D93.5Very high92.3Very high55 Ų5537.1 Ų37.129%0.29421%0.207SC..Hα-helixtrans-66.8-40.9171.4176.160.3000112.6K190 R199 Q230 P295 L297 M301 T302K190-D299 PolarHBondContact NZ-O 2.89Å; R199-D299 IonicContact CZ-OD1 3.65Å; R199-D299 IonicContact CZ-OD2 3.14Å; R199-D299 IonicContact NH1-OD1 2.7Å; R199-D299 IonicContact NH1-OD2 3.49Å; R199-D299 PolarHBondContact NH1-OD2 3.12Å; R199-D299 VanDerWaalsContact NH2-CG 3.33Å; R199-D299 IonicContact NH2-OD1 3.83Å; R199-D299 PolarHBondContact NH2-OD1 3Å; R199-D299 IonicContact NH2-OD2 3.76Å; R199-D299 PolarHBondContact NH2-OD2 3.26Å; R199-D299 VanDerWaalsContact NH2-OD2 3.16Å; Q230-D299 PolarHBondContact NE2-OD2 3.18Å; P295-D299 PolarHBondContact O-N 2.81Å; L297-D299 VanDerWaalsContact C-N 3.34Å; L297-D299 PolarHBondContact O-N 2.77Å; D299-M301 VanDerWaalsContact C-N 3.25Å; D299-M301 PolarHBondContact O-N 3.38Å; D299-T302 PolarHBondContact O-N 2.74Å
300W94.2Very high92.9Very high4 Ų435.7 Ų35.72%0.01519%0.194CC..Hα-helixtrans-58.8-36.4175177.6-102000112.6K190 W201 L229 Q230 V232 F281 T283 R287 A296 L297K190-W300 VanDerWaalsContact NZ-C 3.34Å; K190-W300 PolarHBondContact NZ-O 3.37Å; W201-W300 AromaticContact CD1-CD2 3.98Å; W201-W300 AromaticContact CD1-CE2 3.67Å; W201-W300 AromaticContact CD1-CE3 3.95Å; W201-W300 AromaticContact CD1-CH2 3.45Å; W201-W300 VanDerWaalsContact CD1-CH2 3.45Å; W201-W300 AromaticContact CD1-CZ2 3.39Å; W201-W300 AromaticContact CD1-CZ3 3.72Å; W201-W300 HydrophobicContact CG-CZ2 4.5Å; W201-W300 WeakPolarHBondContact CZ2-O 3.49Å; W201-W300 AromaticContact NE1-CD2 3.71Å; W201-W300 AromaticContact NE1-CE2 3.48Å; W201-W300 AromaticContact NE1-CZ2 3.7Å; W201-W300 AromaticContact NE1-NE1 3.86Å; W201-W300 PolarHBondContact NE1-O 2.85Å; W201-W300 VanDerWaalsContact O-CH2 3.28Å; W201-W300 WeakPolarHBondContact O-CH2 3.39Å; W201-W300 WeakPolarHBondContact O-CZ2 3.42Å; L229-W300 HydrophobicContact CD2-CB 4.29Å; Q230-W300 HydrophobicContact CB-CE3 3.93Å; Q230-W300 HydrophobicContact CB-CZ3 4.22Å; Q230-W300 HydrophobicContact CG-CE3 4.17Å; Q230-W300 VanDerWaalsContact O-CZ3 3.3Å; Q230-W300 WeakPolarHBondContact O-CZ3 3.44Å; V232-W300 HydrophobicContact CG2-CH2 4.18Å; V232-W300 HydrophobicContact CG2-CZ3 4.4Å; F281-W300 HydrophobicContact CZ-CZ2 4.24Å; T283-W300 VanDerWaalsContact O-CD1 3.24Å; T283-W300 PolarHBondContact O-NE1 2.82Å; R287-W300 VanDerWaalsContact CZ-CE2 3.47Å; R287-W300 VanDerWaalsContact NH2-CZ2 3.29Å; A296-W300 WeakPolarHBondContact O-CB 3.46Å; A296-W300 PolarHBondContact O-N 3.26Å; L297-W300 WeakPolarHBondContact O-CB 3.15Å; L297-W300 PolarHBondContact O-N 2.67Å
301M95.1Very high93.3Very high0 Ų032.1 Ų32.10%017%0.17CC..Hα-helixtrans-84.3-13.2175.4-64178.375.100114V169 Y170 T284 W293 L297 I298 D299V169-M301 PolarHBondContact N-O 3.43Å; V169-M301 VanDerWaalsContact O-CE 3.26Å; V169-M301 WeakPolarHBondContact O-CE 3.42Å; Y170-M301 HydrophobicContact CD1-CE 4.27Å; Y170-M301 HydrophobicContact CD2-CE 3.87Å; Y170-M301 HydrophobicContact CE1-CE 4.5Å; Y170-M301 HydrophobicContact CE2-CE 4.07Å; Y170-M301 HydrophobicContact CG-CE 3.95Å; T284-M301 HydrophobicContact CG2-CE 3.82Å; T284-M301 HydrophobicContact CG2-SD 3.75Å; W293-M301 HydrophobicContact CE3-SD 4.2Å; W293-M301 HydrophobicContact CH2-CE 3.62Å; W293-M301 HydrophobicContact CH2-SD 3.92Å; W293-M301 HydrophobicContact CZ2-CE 4.22Å; W293-M301 HydrophobicContact CZ2-SD 4.27Å; W293-M301 HydrophobicContact CZ3-CE 4Å; W293-M301 HydrophobicContact CZ3-SD 3.91Å; L297-M301 HydrophobicContact CD1-CG 4.1Å; L297-M301 HydrophobicContact CD1-SD 4.12Å; L297-M301 HydrophobicContact CG-CG 4.39Å; L297-M301 HydrophobicContact CG-SD 4Å; L297-M301 WeakPolarHBondContact O-CB 3.4Å; L297-M301 VanDerWaalsContact O-CG 3.31Å; L297-M301 WeakPolarHBondContact O-CG 3.31Å; L297-M301 PolarHBondContact O-N 2.8Å; I298-M301 PolarHBondContact O-N 3.09Å; D299-M301 VanDerWaalsContact C-N 3.25Å; D299-M301 PolarHBondContact O-N 3.38Å
302T97Very high93.3Very high3 Ų326 Ų262%0.01815%0.15CC..EExtended strand (participates in β ladder)trans-80.8127.1-178.6-630000111.5R166 F167 K190 S192 I298 D299 K432R166-T302 HydrophobicContact CB-CG2 4.27Å; R166-T302 HydrophobicContact CG-CG2 4.36Å; F167-T302 WeakPolarHBondContact O-CA 3.06Å; K190-T302 PolarHBondContact NZ-O 3.18Å; S192-T302 PolarHBondContact OG-O 3.11Å; S192-T302 VanDerWaalsContact OG-O 3.04Å; I298-T302 WeakPolarHBondContact O-CB 3.37Å; I298-T302 PolarHBondContact O-N 3.12Å; I298-T302 PolarHBondContact O-OG1 2.82Å; D299-T302 PolarHBondContact O-N 2.74Å; T302-K432 HydrophobicContact CG2-CD 3.96Å; T302-K432 PolarHBondContact OG1-NZ 3.26Å
303M96.9Very high92.8Very high0 Ų024.4 Ų24.40%014%0.135CC..EExtended strand (participates in β ladder)trans-142.1161.4166.580.4-179.1-160.400113L163 R166 F167 V169 K190 S191 W201 V306 I427L163-M303 HydrophobicContact CD1-CE 3.64Å; R166-M303 WeakPolarHBondContact CA-O 3.5Å; F167-M303 PolarHBondContact N-O 3.34Å; F167-M303 PolarHBondContact O-N 3.4Å; F167-M303 VanDerWaalsContact O-N 3.07Å; V169-M303 HydrophobicContact CG2-CE 4Å; V169-M303 HydrophobicContact CG2-CG 3.89Å; V169-M303 HydrophobicContact CG2-SD 4.06Å; K190-M303 HydrophobicContact CB-CB 4.11Å; K190-M303 HydrophobicContact CB-SD 4.48Å; K190-M303 HydrophobicContact CD-CB 3.92Å; S191-M303 CarbonylContact O-C 3.52Å; S191-M303 VanDerWaalsContact O-CA 3.27Å; S191-M303 WeakPolarHBondContact O-CA 3.49Å; S191-M303 WeakPolarHBondContact O-CB 3.23Å; W201-M303 HydrophobicContact CE3-SD 4.41Å; W201-M303 HydrophobicContact CH2-CB 4.5Å; W201-M303 HydrophobicContact CH2-CG 4.41Å; W201-M303 HydrophobicContact CH2-SD 3.62Å; W201-M303 HydrophobicContact CZ3-SD 3.35Å; W201-M303 WeakPolarHBondContact CZ3-SD 3.35Å; M303-V306 HydrophobicContact CE-CB 3.85Å; M303-V306 HydrophobicContact CE-CG1 3.97Å; M303-V306 HydrophobicContact SD-CB 4.05Å; M303-I427 HydrophobicContact CE-CD1 4.03Å; M303-I427 HydrophobicContact CE-CG2 3.86Å
304T97.4Very high91.7Very high0 Ų028.7 Ų28.70%016%0.157CC..EExtended strand (participates in β ladder)trans-110.5-31.2167.346.80000112.1L163 R166 S191 D193 F194L163-T304 VanDerWaalsContact CB-O 3.3Å; L163-T304 WeakPolarHBondContact CB-O 3.25Å; L163-T304 PolarHBondContact N-O 2.93Å; R166-T304 HydrophobicContact CB-CG2 4.41Å; R166-T304 HydrophobicContact CG-CG2 3.37Å; S191-T304 PolarHBondContact O-N 3.32Å; S191-T304 PolarHBondContact O-OG1 3.12Å; S191-T304 PolarHBondContact OG-OG1 3.29Å; D193-T304 PolarHBondContact N-OG1 3.5Å; F194-T304 HydrophobicContact CD1-CG2 3.64Å; F194-T304 HydrophobicContact CD2-CG2 4.26Å; F194-T304 HydrophobicContact CE1-CG2 3.58Å; F194-T304 HydrophobicContact CE2-CG2 4.21Å; F194-T304 HydrophobicContact CG-CG2 4Å; F194-T304 HydrophobicContact CZ-CG2 3.88Å; F194-T304 PolarHBondContact N-OG1 3.31Å
305D97.9Very high90.1Very high6 Ų634.8 Ų34.83%0.03218%0.18CC..EExtended strand (participates in β ladder)trans-148.2149.4-173.5-38.7-101.8000109.4I161 S162 K190 S191 F194 G195 W198I161-D305 CarbonylContact O-C 3.5Å; I161-D305 VanDerWaalsContact O-CA 3.24Å; I161-D305 WeakPolarHBondContact O-CA 3.39Å; S162-D305 VanDerWaalsContact CA-OD1 3.31Å; S162-D305 WeakPolarHBondContact CA-OD1 3.35Å; S162-D305 WeakPolarHBondContact CB-OD1 3.04Å; S162-D305 PolarHBondContact OG-OD1 3.45Å; K190-D305 WeakPolarHBondContact CA-O 3.42Å; S191-D305 WeakPolarHBondContact CB-OD2 2.99Å; S191-D305 PolarHBondContact N-O 2.94Å; S191-D305 PolarHBondContact OG-OD2 3.44Å; F194-D305 VanDerWaalsContact CA-OD2 3.26Å; F194-D305 WeakPolarHBondContact CA-OD2 3.36Å; G195-D305 PolarHBondContact N-OD2 2.54Å; W198-D305 HydrophobicContact CH2-CB 3.54Å; W198-D305 HydrophobicContact CZ2-CB 4.14Å; W198-D305 HydrophobicContact CZ3-CB 4.26Å
306V98Very high87.9Confident0 Ų032 Ų320%016%0.164CC..EExtended strand (participates in β ladder)trans-124.2145.4173.161.20000110.2T160 I161 I172 I188 Y189 M303 I308 I427T160-V306 WeakPolarHBondContact CA-O 3.38Å; I161-V306 HydrophobicContact CB-CG1 3.86Å; I161-V306 HydrophobicContact CG1-CG1 4.36Å; I161-V306 PolarHBondContact N-O 3.36Å; I161-V306 PolarHBondContact O-N 3.1Å; I172-V306 HydrophobicContact CD1-CG2 3.79Å; I188-V306 HydrophobicContact CG2-CG2 3.87Å; Y189-V306 WeakPolarHBondContact O-CA 3.26Å; Y189-V306 WeakPolarHBondContact O-CG2 3.03Å; M303-V306 HydrophobicContact CE-CB 3.85Å; M303-V306 HydrophobicContact CE-CG1 3.97Å; M303-V306 HydrophobicContact SD-CB 4.05Å; V306-I308 HydrophobicContact CG2-CG1 4.01Å; V306-I427 HydrophobicContact CG1-CD1 3.66Å
307R98.2Very high85.6Confident78 Ų7837.7 Ų37.729%0.29419%0.189SC..EExtended strand (participates in β ladder)trans-128.6126.5168.9179.9-178.1-60150.88.7109.2N158 L159 T160 Y189 W198N158-R307 HydrophobicContact CB-CG 4.27Å; L159-R307 CarbonylContact O-C 3.54Å; L159-R307 VanDerWaalsContact O-CA 3.29Å; L159-R307 WeakPolarHBondContact O-CA 3.23Å; T160-R307 HydrophobicContact CG2-CB 4.47Å; T160-R307 PolarHBondContact OG1-NE 2.85Å; Y189-R307 PolarHBondContact N-O 3.28Å; Y189-R307 PolarHBondContact O-N 3.07Å; W198-R307 HydrophobicContact CE3-CB 4.01Å; W198-R307 HydrophobicContact CH2-CB 4.04Å; W198-R307 HydrophobicContact CZ3-CB 3.57Å
308I97.8Very high83.5Confident2 Ų242.7 Ų42.71%0.0121%0.212CC..EExtended strand (participates in β ladder)trans-112.3118.9179-54.2-177.1000107N158 L159 I172 L174 I186 A187 I188 V306 L310 I425N158-I308 WeakPolarHBondContact CA-O 3.45Å; L159-I308 HydrophobicContact CB-CB 4.5Å; L159-I308 PolarHBondContact N-O 2.65Å; L159-I308 PolarHBondContact O-N 3.15Å; I172-I308 HydrophobicContact CG2-CD1 4.08Å; L174-I308 HydrophobicContact CD1-CG2 4Å; L174-I308 HydrophobicContact CD2-CD1 3.78Å; L174-I308 HydrophobicContact CG-CD1 4.45Å; I186-I308 HydrophobicContact CG2-CG2 3.7Å; A187-I308 WeakPolarHBondContact O-CA 3.49Å; I188-I308 HydrophobicContact CG1-CG1 4.45Å; V306-I308 HydrophobicContact CG2-CG1 4.01Å; I308-L310 HydrophobicContact CG2-CD2 3.91Å; I308-I425 HydrophobicContact CD1-CG2 4.02Å
309S97Very high81.2Confident7 Ų746 Ų465%0.04924%0.235CC..EExtended strand (participates in β ladder)trans-110121-174.8-155.60000109.9N158 I186 A187N158-S309 VanDerWaalsContact OD1-CB 3.31Å; N158-S309 WeakPolarHBondContact OD1-CB 2.84Å; N158-S309 PolarHBondContact OD1-OG 2.68Å; I186-S309 CarbonylContact C-O 3.58Å; I186-S309 WeakPolarHBondContact CA-O 3.29Å; A187-S309 PolarHBondContact N-O 2.92Å; A187-S309 PolarHBondContact O-N 2.92Å
310L95.1Very high79.1Confident1 Ų148.4 Ų48.41%0.00524%0.244CC..EExtended strand (participates in β ladder)trans-107119.5-172.3-49.1179.2000109.6W146 A156 V157 L159 P183 I186 I308 Y420 F422W146-L310 HydrophobicContact CH2-CD1 3.98Å; W146-L310 HydrophobicContact CZ3-CD1 4.01Å; A156-L310 WeakPolarHBondContact CA-O 3.41Å; V157-L310 HydrophobicContact CB-CB 4.38Å; V157-L310 PolarHBondContact N-O 3.02Å; V157-L310 PolarHBondContact O-N 2.9Å; L159-L310 HydrophobicContact CD1-CD1 4.1Å; P183-L310 HydrophobicContact CB-CB 4.28Å; P183-L310 HydrophobicContact CG-CB 3.86Å; P183-L310 HydrophobicContact CG-CD2 4.1Å; P183-L310 HydrophobicContact CG-CG 4.37Å; I186-L310 HydrophobicContact CD1-CD2 4.32Å; I186-L310 HydrophobicContact CG1-CD2 4.02Å; I186-L310 HydrophobicContact CG2-CD2 4.09Å; I308-L310 HydrophobicContact CG2-CD2 3.91Å; L310-Y420 HydrophobicContact CB-CD2 3.65Å; L310-Y420 HydrophobicContact CB-CE2 3.53Å; L310-Y420 HydrophobicContact CD1-CD2 3.85Å; L310-Y420 HydrophobicContact CD1-CG 4.31Å; L310-Y420 HydrophobicContact CG-CD2 4.43Å; L310-F422 HydrophobicContact CD1-CD2 4.34Å; L310-F422 HydrophobicContact CD1-CE2 3.9Å; L310-F422 HydrophobicContact CD2-CE2 4.48Å
311M91.3Very high76.8Confident40 Ų4050.8 Ų50.820%0.19725%0.254CS..EExtended strand (participates in β ladder)trans-131.3148.2-170.3-54-168.9-56.500112.7A156 H184 S185 F212A156-M311 HydrophobicContact CB-CG 3.77Å; A156-M311 HydrophobicContact CB-SD 4.27Å; H184-M311 PolarHBondContact N-O 3Å; S185-M311 PolarHBondContact N-O 3.37Å; S185-M311 PolarHBondContact O-N 3.1Å; F212-M311 HydrophobicContact CE1-CE 3.53Å; F212-M311 HydrophobicContact CZ-CE 3.6Å
312S83Confident74.7Confident20 Ų2059.8 Ų59.814%0.1429%0.288CS..  trans-134.7139.8171.5-76.90000112.1G154 H184 Y420G154-S312 PolarHBondContact N-O 3.29Å; H184-S312 PolarHBondContact N-OG 3.27Å; H184-S312 WeakPolarHBondContact ND1-CB 3.38Å; H184-S312 PolarHBondContact ND1-OG 3.08Å; S312-Y420 WeakPolarHBondContact CB-OH 3.11Å; S312-Y420 PolarHBondContact N-OH 3.29Å; S312-Y420 PolarHBondContact OG-OH 2.04Å
313F73.3Confident72.9Confident51 Ų5165.3 Ų65.322%0.22432%0.316CS..  trans-95.9151.9179.6-52.4-59.6000111.3H184 S185 A211 Q315H184-F313 HydrophobicContact CB-CD2 3.95Å; H184-F313 HydrophobicContact CB-CE2 4.28Å; S185-F313 VanDerWaalsContact OG-CE2 3.26Å; S185-F313 WeakPolarHBondContact OG-CE2 3.33Å; S185-F313 WeakPolarHBondContact OG-CZ 3.27Å; A211-F313 HydrophobicContact CB-CE2 3.89Å; A211-F313 HydrophobicContact CB-CZ 3.47Å; A211-F313 VanDerWaalsContact CB-CZ 3.47Å; F313-Q315 PolarHBondContact O-N 3.16Å
314H62.8Low70.8Confident128 Ų12871 Ų7159%0.59334%0.34SS*.  trans-61.7134.4160.5-80.9-69.5000110.7P153 R210 S316P153-H314 VanDerWaalsContact CB-CE1 3.45Å; P153-H314 WeakPolarHBondContact CB-CE1 3.27Å; P153-H314 VanDerWaalsContact CB-NE2 3.29Å; P153-H314 WeakPolarHBondContact CB-NE2 3.3Å; R210-H314 PolarHBondContact NH2-O 2.85Å; H314-S316 PolarHBondContact O-N 3.4Å
315Q54.3Low68.6Low170 Ų17076.4 Ų76.479%0.79436%0.361SS*.  trans-73.256.1169.3-65.4-174.9-6.600111.7F313 N317F313-Q315 PolarHBondContact O-N 3.16Å; Q315-N317 PolarHBondContact O-N 2.01Å
316S46.3Very low66.8Low52 Ų5280.8 Ų80.836%0.36438%0.384SS..  trans-73.1119.2169.650.30000110.2R210 H314 E318R210-S316 PolarHBondContact NH2-OG 3.41Å; R210-S316 VanDerWaalsContact NH2-OG 3.1Å; H314-S316 PolarHBondContact O-N 3.4Å; S316-E318 PolarHBondContact O-N 3.13Å
317N42.9Very low65.1Low157 Ų15783 Ų8384%0.8440%0.403SS*.  trans-77.548.5174.2-81.4-45.2000111.9Q315 P319Q315-N317 PolarHBondContact O-N 2.01Å; N317-P319 VanDerWaalsContact O-CD 3.24Å; N317-P319 WeakPolarHBondContact O-CD 3.24Å
318E48Very low62.7Low104 Ų10484.5 Ų84.549%0.48641%0.409SS..  trans-54111.9-179.5-87.9-77.4112.600112.2S316 E320 Y321S316-E318 PolarHBondContact O-N 3.13Å; E318-E320 VanDerWaalsContact C-N 3.31Å; E318-E320 PolarHBondContact O-N 2.99Å; E318-Y321 PolarHBondContact O-N 3.44Å
319P45.8Very low60.4Low89 Ų8993.2 Ų93.258%0.57844%0.442SS*.Hα-helixtrans-64.5-36.3-179-22.834.7000112.6N317 Y321 R322 I323N317-P319 VanDerWaalsContact O-CD 3.24Å; N317-P319 WeakPolarHBondContact O-CD 3.24Å; P319-Y321 VanDerWaalsContact C-N 3.26Å; P319-Y321 PolarHBondContact O-N 3.29Å; P319-R322 WeakPolarHBondContact O-CB 3.37Å; P319-R322 PolarHBondContact O-N 2.86Å; P319-R322 VanDerWaalsContact O-N 3.12Å; P319-I323 PolarHBondContact O-N 2.96Å
320E47.9Very low58.2Low105 Ų10595.8 Ų95.849%0.49146%0.46SS..Hα-helixtrans-62.2-35.1-179-159.6-173.6151.100111.8E318 I323 K324E318-E320 VanDerWaalsContact C-N 3.31Å; E318-E320 PolarHBondContact O-N 2.99Å; E320-I323 PolarHBondContact O-N 2.9Å; E320-K324 PolarHBondContact O-N 3.35Å; E320-K324 WeakPolarHBondContact OE1-CE 3.34Å; E320-K324 IonicContact OE1-NZ 3.14Å; E320-K324 PolarHBondContact OE1-NZ 2.84Å
321Y46.9Very low55.9Low54 Ų54101.5 Ų101.521%0.21249%0.487CS..Hα-helixtrans-64.6-41.2175.5-176.5-117.8000112.3D207 Y209 R210 E318 P319 I323 K324 R325D207-Y321 PolarHBondContact OD1-OH 2.85Å; D207-Y321 WeakPolarHBondContact OD2-CE1 3.21Å; D207-Y321 PolarHBondContact OD2-OH 2.87Å; Y209-Y321 HydrophobicContact CD1-CE2 4.26Å; R210-Y321 HydrophobicContact CB-CE2 4.36Å; E318-Y321 PolarHBondContact O-N 3.44Å; P319-Y321 VanDerWaalsContact C-N 3.26Å; P319-Y321 PolarHBondContact O-N 3.29Å; Y321-I323 VanDerWaalsContact C-N 3.32Å; Y321-I323 PolarHBondContact O-N 2.8Å; Y321-K324 PolarHBondContact O-N 2.94Å; Y321-R325 VanDerWaalsContact O-CB 3.3Å; Y321-R325 WeakPolarHBondContact O-CB 3.35Å; Y321-R325 PolarHBondContact O-N 2.68Å; Y321-R325 PolarHBondContact OH-NH1 2.92Å
322R51.6Low53.7Low189 Ų189104.6 Ų104.671%0.71350%0.504SS*.Hα-helixtrans-60.2-41.3174.9-107.2178.9174.6177.3-1111.8P319 N326P319-R322 WeakPolarHBondContact O-CB 3.37Å; P319-R322 PolarHBondContact O-N 2.86Å; P319-R322 VanDerWaalsContact O-N 3.12Å; R322-N326 WeakPolarHBondContact O-CB 3.25Å; R322-N326 VanDerWaalsContact O-CG 3.24Å; R322-N326 PolarHBondContact O-N 2.95Å; R322-N326 VanDerWaalsContact O-N 3.09Å; R322-N326 PolarHBondContact O-ND2 3.29Å
323I58.4Low51.7Low119 Ų119106.8 Ų106.861%0.6152%0.519SS*.Hα-helixtrans-64.1-51.8178.7-63.5168.2000110.4P319 E320 Y321 R325 N326 A327P319-I323 PolarHBondContact O-N 2.96Å; E320-I323 PolarHBondContact O-N 2.9Å; Y321-I323 VanDerWaalsContact C-N 3.32Å; Y321-I323 PolarHBondContact O-N 2.8Å; I323-R325 PolarHBondContact O-N 3.07Å; I323-N326 PolarHBondContact O-N 2.88Å; I323-A327 PolarHBondContact O-N 3.15Å
324K53.9Low50Low119 Ų119110.2 Ų110.252%0.51754%0.54SS..Hα-helixtrans-61.9-41.6179.7-69.2175.4-176.2170.60112.5E320 Y321 N326 A327 Y328E320-K324 PolarHBondContact O-N 3.35Å; E320-K324 WeakPolarHBondContact OE1-CE 3.34Å; E320-K324 IonicContact OE1-NZ 3.14Å; E320-K324 PolarHBondContact OE1-NZ 2.84Å; Y321-K324 PolarHBondContact O-N 2.94Å; K324-N326 VanDerWaalsContact C-N 3.34Å; K324-N326 PolarHBondContact O-N 2.69Å; K324-A327 PolarHBondContact O-N 2.76Å; K324-Y328 PolarHBondContact O-N 2.89Å
325R49.6Very low48.8Very low114 Ų114111 Ų11143%0.4354%0.543SS..Hα-helixtrans-60.7-41.2175.7-171.8-172.6-172.298.7-12.9112.1D207 Y321 I323 R329D207-R325 IonicContact OD1-NH1 2.73Å; D207-R325 PolarHBondContact OD1-NH1 3.17Å; D207-R325 IonicContact OD2-CZ 2.79Å; D207-R325 IonicContact OD2-NH1 3.36Å; D207-R325 PolarHBondContact OD2-NH1 2.99Å; Y321-R325 VanDerWaalsContact O-CB 3.3Å; Y321-R325 WeakPolarHBondContact O-CB 3.35Å; Y321-R325 PolarHBondContact O-N 2.68Å; Y321-R325 PolarHBondContact OH-NH1 2.92Å; I323-R325 PolarHBondContact O-N 3.07Å; R325-R329 WeakPolarHBondContact O-CB 3.37Å; R325-R329 PolarHBondContact O-N 2.9Å; R325-R329 VanDerWaalsContact O-N 3.17Å
326N61.4Low47.8Very low97 Ų97107.1 Ų107.152%0.51954%0.535SS..Hα-helixtrans-68.5-41.8178.7-73.6-12.3000111.9R322 I323 K324 Y328 R329 S330R322-N326 WeakPolarHBondContact O-CB 3.25Å; R322-N326 VanDerWaalsContact O-CG 3.24Å; R322-N326 PolarHBondContact O-N 2.95Å; R322-N326 VanDerWaalsContact O-N 3.09Å; R322-N326 PolarHBondContact O-ND2 3.29Å; I323-N326 PolarHBondContact O-N 2.88Å; K324-N326 VanDerWaalsContact C-N 3.34Å; K324-N326 PolarHBondContact O-N 2.69Å; N326-Y328 PolarHBondContact O-N 2.66Å; N326-R329 WeakPolarHBondContact O-CB 3.27Å; N326-R329 PolarHBondContact O-N 2.99Å; N326-R329 VanDerWaalsContact O-N 3.08Å; N326-S330 PolarHBondContact O-N 2.83Å; N326-S330 PolarHBondContact O-OG 2.98Å
327A60.8Low47.2Very low48 Ų48113.2 Ų113.240%0.39756%0.555SS.*Hα-helixtrans-60.1-41.6178.100000113.1I323 K324 R329 S330 Q331I323-A327 PolarHBondContact O-N 3.15Å; K324-A327 PolarHBondContact O-N 2.76Å; A327-R329 VanDerWaalsContact C-N 3.34Å; A327-S330 PolarHBondContact O-N 2.84Å; A327-S330 PolarHBondContact O-OG 3.3Å; A327-Q331 WeakPolarHBondContact O-CG 3.45Å; A327-Q331 PolarHBondContact O-N 3.45Å
328Y48.9Very low46.5Very low109 Ų109112.6 Ų112.643%0.42755%0.551SS.*Hα-helixtrans-68-34.9174.1-170-111.7000112.1K324 N326 S330 Q331 L332K324-Y328 PolarHBondContact O-N 2.89Å; N326-Y328 PolarHBondContact O-N 2.66Å; Y328-S330 PolarHBondContact O-N 3.06Å; Y328-Q331 PolarHBondContact O-N 2.84Å; Y328-L332 HydrophobicContact CD1-CD1 3.92Å; Y328-L332 HydrophobicContact CE1-CD1 3.64Å; Y328-L332 PolarHBondContact O-N 2.84Å; Y328-L332 VanDerWaalsContact O-N 3.15Å
329R49.9Very low45.6Very low184 Ų184113.1 Ų113.169%0.69456%0.561SS**Hα-helixtrans-67.2-33.6177.8-154.5177.6-164.2-1763.5112.7R325 N326 A327R325-R329 WeakPolarHBondContact O-CB 3.37Å; R325-R329 PolarHBondContact O-N 2.9Å; R325-R329 VanDerWaalsContact O-N 3.17Å; N326-R329 WeakPolarHBondContact O-CB 3.27Å; N326-R329 PolarHBondContact O-N 2.99Å; N326-R329 VanDerWaalsContact O-N 3.08Å; A327-R329 VanDerWaalsContact C-N 3.34Å
330S50Low44.8Very low61 Ų61117 Ų11743%0.42757%0.571SS.*Hα-helixtrans-72.1-35172.545.60000112.9N326 A327 Y328 L332 S333N326-S330 PolarHBondContact O-N 2.83Å; N326-S330 PolarHBondContact O-OG 2.98Å; A327-S330 PolarHBondContact O-N 2.84Å; A327-S330 PolarHBondContact O-OG 3.3Å; Y328-S330 PolarHBondContact O-N 3.06Å; S330-L332 VanDerWaalsContact C-N 3.27Å; S330-L332 PolarHBondContact O-N 2.63Å; S330-S333 WeakPolarHBondContact CA-OG 3.36Å; S330-S333 PolarHBondContact O-N 2.78Å; S330-S333 PolarHBondContact O-OG 3.04Å
331Q47.5Very low43.8Very low121 Ų121119.8 Ų119.857%0.56559%0.59SS**Hα-helixtrans-64.3-31.9173.9-71.8172.6-16.200112.6A327 Y328A327-Q331 WeakPolarHBondContact O-CG 3.45Å; A327-Q331 PolarHBondContact O-N 3.45Å; Y328-Q331 PolarHBondContact O-N 2.84Å
332L44.9Very low42.9Very low106 Ų106121.3 Ų121.356%0.55561%0.609SS**Hα-helixtrans-69.5-26174.5-90.5157.8000114.1Y328 S330Y328-L332 HydrophobicContact CD1-CD1 3.92Å; Y328-L332 HydrophobicContact CE1-CD1 3.64Å; Y328-L332 PolarHBondContact O-N 2.84Å; Y328-L332 VanDerWaalsContact O-N 3.15Å; S330-L332 VanDerWaalsContact C-N 3.27Å; S330-L332 PolarHBondContact O-N 2.63Å
333S39.7Very low41.8Very low66 Ų66121 Ų12146%0.46262%0.615SS.*Hα-helixtrans-72.2-41.2176.321.20000113.1S330 S336S330-S333 WeakPolarHBondContact CA-OG 3.36Å; S330-S333 PolarHBondContact O-N 2.78Å; S330-S333 PolarHBondContact O-OG 3.04Å; S333-S336 WeakPolarHBondContact O-CB 3.31Å; S333-S336 PolarHBondContact O-N 2.74Å; S333-S336 PolarHBondContact O-OG 3.01Å
334D39Very low40.3Very low123 Ų123121.2 Ų121.266%0.65862%0.622SS**Hα-helixtrans-75.8-27.7-175.4-71-45.7000113.5S336 K337D334-S336 PolarHBondContact O-N 2.9Å; D334-S336 VanDerWaalsContact O-N 3.09Å; D334-K337 PolarHBondContact O-N 3.33Å
335H36.1Very low39.1Very low145 Ų145122.6 Ų122.667%0.67163%0.634SS**G310 helixtrans-65.3-11.7175.5-93.6-67.2000114.4K337H335-K337 PolarHBondContact O-N 3.19Å; H335-K337 VanDerWaalsContact O-N 3.15Å
336S34.7Very low38.1Very low88 Ų88123.9 Ų123.962%0.61565%0.649SS**G310 helixtrans-69.1-2.8176.567.50000115.1S333 D334S333-S336 WeakPolarHBondContact O-CB 3.31Å; S333-S336 PolarHBondContact O-N 2.74Å; S333-S336 PolarHBondContact O-OG 3.01Å; D334-S336 PolarHBondContact O-N 2.9Å; D334-S336 VanDerWaalsContact O-N 3.09Å
337K33.3Very low36.6Very low179 Ų179129.1 Ų129.178%0.77867%0.667SS**G310 helixtrans-115.1-1.8-178.8-71.4-177.2178175.10116.2D334 H335D334-K337 PolarHBondContact O-N 3.33Å; H335-K337 PolarHBondContact O-N 3.19Å; H335-K337 VanDerWaalsContact O-N 3.15Å
338L29Very low34.9Very low145 Ų145133.5 Ų133.576%0.75968%0.683SS**  trans-104.760.1175.5-87.694.4000112.8
339T28.7Very low33.9Very low115 Ų115134.1 Ų134.171%0.70670%0.7SS**  trans-102.162172.555.20000112.2
340Q29Very low32.8Very low170 Ų170131.7 Ų131.779%0.79470%0.701SS**SBendtrans-175.3147.1157.4-103.9151.355.800111.4
341N25.9Very low31.8Very low163 Ų163138 Ų13887%0.87272%0.72SS**  trans68.9170.7176.1-57-31000117.4
342S29.1Very low30.6Very low87 Ų87140 Ų14061%0.60873%0.73SS**  trans71.784.2-176.4-149.70000117.1
343Q28.4Very low29.8Very low182 Ų182139.8 Ų139.885%0.8574%0.738SS**SBendtrans-62.3151.4140.3-63.7171.1-5.400108.4
344T26.2Very low29.1Very low124 Ų124142.3 Ų142.376%0.76175%0.746SS**  trans67.984.3-175.964.30000116.2
345I28.7Very low28.5Very low148 Ų148146.2 Ų146.276%0.75975%0.753SS**  trans-114.5120.5144.2-66.1176.9000106.7
346N28.8Very low28.2Very low141 Ų141148.9 Ų148.975%0.75476%0.763SS**  trans-77.6155.8179.8-79.5-46.6000111.3L348N346-L348 PolarHBondContact O-N 3Å; N346-L348 VanDerWaalsContact O-N 3.15Å
347K29Very low27.9Very low207 Ų207154.5 Ų154.590%0.977%0.772SS**  trans-54.7115.3178.4-60.8172.9179.3178.30111.1
348L27Very low27.6Very low140 Ų140153.4 Ų153.473%0.73378%0.775SS**  trans-81.7129.5155.9-90.687.9000109.1N346N346-L348 PolarHBondContact O-N 3Å; N346-L348 VanDerWaalsContact O-N 3.15Å
349P26.8Very low27.6Very low121 Ų121153.6 Ų153.679%0.78678%0.777SS**  trans-88.8115.5173.833-29.5000110.1
350L27.5Very low27.8Very low134 Ų134157.9 Ų157.970%0.70279%0.786SS**  trans-131.2118.1177.9-75172.8000112.8
351F27.5Very low27.8Very low192 Ų192157 Ų15784%0.84279%0.786SS**  trans58.4100.1162-75.9-88.6000120S353F351-S353 PolarHBondContact O-N 3.19Å
352Q24.1Very low27.9Very low164 Ų164158.3 Ų158.377%0.76678%0.784SS**  trans-65.3115.7147.1-62.6172.7-68.800109.2N354Q352-N354 VanDerWaalsContact C-N 3.33Å; Q352-N354 PolarHBondContact O-N 3.47Å; Q352-N354 VanDerWaalsContact O-N 3.1Å
353S27.8Very low27.8Very low102 Ų102164.9 Ų164.971%0.71380%0.797SS**  trans-8179.9168.557.10000110.1F351 Y355F351-S353 PolarHBondContact O-N 3.19Å; S353-Y355 PolarHBondContact O-N 2.96Å
354N25.7Very low27.8Very low119 Ų119165.4 Ų165.464%0.63680%0.8SS**  trans-73.466178.7-73.2-11.9000112.4Q352Q352-N354 VanDerWaalsContact C-N 3.33Å; Q352-N354 PolarHBondContact O-N 3.47Å; Q352-N354 VanDerWaalsContact O-N 3.1Å
355Y26.2Very low27.9Very low204 Ų204167.4 Ų167.480%0.881%0.805SS**SBendtrans-138.2137.3164.7-79.7-82.2000108.6S353S353-Y355 PolarHBondContact O-N 2.96Å
356F29.2Very low27.8Very low202 Ų202170.1 Ų170.189%0.88681%0.811SS**SBendtrans62.252.3-172.5-67-87.4000116.1
357Y28.6Very low27.8Very low205 Ų205175.5 Ų175.580%0.80482%0.821SS**  trans-135.220.8165.8-110.6-77000116
358D26.4Very low27.8Very low156 Ų156172 Ų17283%0.83482%0.817SS**  trans-108.2105.7171.7-94.1-52.1000111.8
359N29.3Very low27.8Very low150 Ų150176.8 Ų176.880%0.80283%0.826SS**SBendtrans173.4-23.5141.4-97.6-50.2000113.5
360F32.6Very low28.1Very low205 Ų205178.5 Ų178.590%0.89983%0.828SS**THydrogen-bonded Turntrans-92.23-166.5-99.4-78.5000117.7
361N29.4Very low28.1Very low150 Ų150178.5 Ų178.580%0.80283%0.828SS**THydrogen-bonded Turntrans-118.232.1-177.5-84.3-38.4000114.3Y363N361-Y363 VanDerWaalsContact C-N 3.28Å; N361-Y363 PolarHBondContact O-N 2.96Å
362K28.1Very low28.2Very low192 Ų192179.1 Ų179.184%0.83583%0.825SS**  trans-85.414.4179.7-146.1175.7-177.5177.40115.2
363Y27.6Very low28.5Very low225 Ų225178.5 Ų178.588%0.88283%0.827SS**SBendtrans-140.592.3171.8-82-79000112N361N361-Y363 VanDerWaalsContact C-N 3.28Å; N361-Y363 PolarHBondContact O-N 2.96Å
364Q28.4Very low28.5Very low192 Ų192177.2 Ų177.290%0.89783%0.83SS**SBendtrans-176.7136.1144.7-91.1-95.5-19.100107.3
365L28Very low28.7Very low167 Ų167181.1 Ų181.187%0.87484%0.844SS**  trans-76.3138.1-170.9-9671.1000112.6R367L365-R367 PolarHBondContact O-N 3.22Å
366K25.5Very low28.6Very low205 Ų205177.6 Ų177.689%0.89184%0.844SS**  trans-62.5129.9162.2-66175.2178.7175.50109.8
367R29.3Very low28.7Very low253 Ų253175.5 Ų175.596%0.95584%0.84SS**  trans-139.2121.3146-109.8179.3-178.5178.60.2110.2L365L365-R367 PolarHBondContact O-N 3.22Å
368T29.9Very low28.6Very low134 Ų134171.1 Ų171.182%0.82284%0.835SS**  trans-77.4147.6178.436.90000110.6
369R27Very low28.5Very low241 Ų241172.5 Ų172.591%0.90984%0.837SS**  trans-67139.1167.1-72.7175.3170.2163.2-5.8109.4
370N31.7Very low28.4Very low157 Ų157173.5 Ų173.584%0.8484%0.841SS**  trans-146.5170.8151.6-113.7-20.3000110.6
371L28.2Very low28.2Very low134 Ų134168.4 Ų168.470%0.70283%0.829SS**  trans-73.8147.2-154.6-92.763.3000116.6
372R28.3Very low28.1Very low205 Ų205170 Ų17077%0.77483%0.831SS**  trans74.3151.6136.1-80.6-171-172-172.63.2121.5
373D32Very low28.2Very low150 Ų150170.9 Ų170.980%0.80284%0.835SS**  trans59.1139.6159.5-49.6-25.1000116.2
374G26.2Very low28Very low75 Ų75168.7 Ų168.777%0.77383%0.833SS**  trans-152.7164.3-166.400000113.4
375Q31.8Very low28.1Very low201 Ų201167.2 Ų167.294%0.93983%0.828SS**  trans-150.1153.4168.2-107.7166.7-0.300110
376T23.7Very low27.8Very low130 Ų130166.6 Ų166.680%0.79883%0.825SS**  trans-93.7138.6-175460000112.4
377I30Very low28Very low158 Ų158164.9 Ų164.981%0.8182%0.82SS**  trans-166.699157.5-98.6142.6000105.4
378T27.3Very low27.8Very low114 Ų114157.9 Ų157.970%0.69981%0.806SS**  63.8104.392.156.70000115.9
379E24.5Very low27.7Very low185 Ų185158.6 Ų158.686%0.86480%0.804SS**  trans40.7130137.2-55.4-175.8155.500121.9
380L27.1Very low27.7Very low171 Ų171153.4 Ų153.490%0.89580%0.795SS**  -175.5158.9113.7-92.9161.6000110.9
381P28.9Very low27.7Very low98 Ų98152.6 Ų152.664%0.63679%0.789SS**  trans-115.1175.3-164.943.2-36.7000116.5
382Q27Very low27.7Very low184 Ų184153 Ų15386%0.8679%0.792SS**  trans51.3119.4153.6-75178.6-30.700120.4
383K30Very low27.8Very low209 Ų209147 Ų14791%0.90978%0.782SS**  -158.6155.3122.9-122.1175-177.4179.40114.2
384E23.9Very low27.9Very low179 Ų179148.3 Ų148.384%0.83678%0.783SS**  trans-83.6163.6171-53.7155.5117.900110.5
385M29.3Very low28.3Very low161 Ų161151 Ų15179%0.79378%0.784SS**  -170.6137.8125.4-104.9173.969.700111.6
386N23.3Very low28.2Very low154 Ų154146.6 Ų146.682%0.82477%0.767SS**  trans-78.1148.8162.4-66.8-51000109.3
387H29.3Very low28.6Very low170 Ų170148.1 Ų148.179%0.78777%0.77SS**  trans-147137.5147.2-110-76.6000111.1
388T24.9Very low28.4Very low105 Ų105149 Ų14964%0.64477%0.768SS**  trans-104.4176.217750.20000110.8
389N27.8Very low28.6Very low149 Ų149149.7 Ų149.780%0.79777%0.772SS**  trans76.9144.1163.4-57.9-12.2000115.7
390N27.1Very low29Very low133 Ų133147.8 Ų147.871%0.71177%0.767SS**  cis-168.7-177.6-18.5-163.413.2000108.1
391I30.9Very low29.2Very low140 Ų140147.9 Ų147.972%0.71877%0.767SS**  trans70.2132.3156.6-68.1157000114.7
392D28.8Very low29.3Very low141 Ų141153.8 Ų153.875%0.75478%0.777SS**  cis-166.2-163.4-11.2-135.769000106.6
393S30.3Very low29.6Very low81 Ų81154.5 Ų154.557%0.56678%0.777SS**  cis-158.5163.7-0.251.40000111.1
394Q33.5Very low29.6Very low176 Ų176150.1 Ų150.182%0.82277%0.772SS**  trans62152.5154-71.917113.400119.5
395T35Very low30Very low131 Ų131147 Ų14780%0.80477%0.765SS**  cis-121.3160.59.745.10000114.4
396D28.8Very low30.2Very low110 Ų110146.7 Ų146.759%0.58877%0.767SS**  trans-70.3149.4179.9-72.8-114.8000115K398D396-K398 VanDerWaalsContact OD1-CE 3.24Å; D396-K398 WeakPolarHBondContact OD1-CE 3.47Å; D396-K398 IonicContact OD1-NZ 2.73Å; D396-K398 PolarHBondContact OD1-NZ 3.36Å
397L32.2Very low30.9Very low162 Ų162144.5 Ų144.585%0.84876%0.759SS**  trans-146.786142-124.2170.3000111V399L397-V399 PolarHBondContact O-N 3.2Å
398K27.3Very low31.8Very low175 Ų175141.9 Ų141.976%0.76176%0.755SS**  trans-73.6116.7177.5-74168.5-179.2132.70110.9D396D396-K398 VanDerWaalsContact OD1-CE 3.24Å; D396-K398 WeakPolarHBondContact OD1-CE 3.47Å; D396-K398 IonicContact OD1-NZ 2.73Å; D396-K398 PolarHBondContact OD1-NZ 3.36Å
399V31.8Very low33.5Very low130 Ų130142.3 Ų142.379%0.78875%0.752SS**  trans-114.8136.9165.9-179.20000109.1L397L397-V399 PolarHBondContact O-N 3.2Å
400N31.3Very low35.4Very low144 Ų144141.5 Ų141.577%0.7775%0.748SS**  trans-69.9133.3-165-76.1-68.2000114.1R402N400-R402 PolarHBondContact O-N 3.26Å
401I31.6Very low37.7Very low173 Ų173137 Ų13789%0.88773%0.725SS**  trans-65.4102.5161.6-59.1173000108.2
402R31.6Very low40.2Very low223 Ų223134 Ų13484%0.84271%0.708SS**  trans-138.3118.2168-82.7-168.8170.4-176.7-2.1112.1N400N400-R402 PolarHBondContact O-N 3.26Å
403K32.3Very low42.9Very low199 Ų199133 Ų13387%0.86570%0.701SS**  trans67126.7169.3-61.9-176.5175.3-1770116.4V405K403-V405 PolarHBondContact O-N 2.84Å
404S29.7Very low45.5Very low116 Ų116129.1 Ų129.181%0.81167%0.674SS**  trans-63106.616448.70000110.4
405V32.4Very low47.9Very low114 Ų114123 Ų12369%0.69165%0.65SS**  trans-90.7119.8158.3-176.90000106.7K403 V407K403-V405 PolarHBondContact O-N 2.84Å; V405-V407 HydrophobicContact CB-CG2 4.11Å; V405-V407 HydrophobicContact CG1-CG2 3.68Å; V405-V407 PolarHBondContact O-N 3.4Å
406N33.6Very low50.1Low154 Ų154118.3 Ų118.382%0.82462%0.619SS**  trans-71.778.3166.2-78.9-5.9000108.2T408N406-T408 PolarHBondContact O-N 3.1Å
407V39.4Very low52.6Low108 Ų108119.6 Ų119.666%0.65563%0.625SS**  trans-68.799.2170.1-177.90000106.9V405 I409V405-V407 HydrophobicContact CB-CG2 4.11Å; V405-V407 HydrophobicContact CG1-CG2 3.68Å; V405-V407 PolarHBondContact O-N 3.4Å; V407-I409 VanDerWaalsContact C-N 3.29Å; V407-I409 HydrophobicContact CG1-CG1 4.22Å; V407-I409 PolarHBondContact O-N 3.28Å
408T48.4Very low55.1Low115 Ų115113.8 Ų113.871%0.70659%0.594SS**  trans-65.193.7165.345.90000107.6N406 D410N406-T408 PolarHBondContact O-N 3.1Å; T408-D410 PolarHBondContact O-N 3.15Å
409I58.9Low58.1Low115 Ų115105.4 Ų105.459%0.5956%0.558SS**  trans-66.7105.6171.1-58.7176.2000106.4V407V407-I409 VanDerWaalsContact C-N 3.29Å; V407-I409 HydrophobicContact CG1-CG1 4.22Å; V407-I409 PolarHBondContact O-N 3.28Å
410D69.2Low61Low132 Ų13299.2 Ų99.271%0.70652%0.521SS*.PPolyproline II helixtrans-57.5132.2179.7-72-47.8000110.2T408 K412T408-D410 PolarHBondContact O-N 3.15Å; D410-K412 PolarHBondContact O-N 3.45Å
411P73.9Confident63.9Low37 Ų3792.5 Ų92.524%0.2449%0.485CS..PPolyproline II helixtrans-63.2127-175.725.1-34.4000110.1P107 N109 L119 I413P107-P411 HydrophobicContact CB-CB 4.04Å; P107-P411 VanDerWaalsContact O-CA 3.3Å; P107-P411 WeakPolarHBondContact O-CA 3.4Å; N109-P411 WeakPolarHBondContact ND2-CG 3.35Å; L119-P411 HydrophobicContact CD1-CB 3.67Å; L119-P411 HydrophobicContact CD1-CG 4.08Å; P411-I413 PolarHBondContact O-N 3.05Å
412K83.8Confident66.9Low79 Ų7984.3 Ų84.334%0.34344%0.443SS..EExtended strand (participates in β ladder)trans-60.2117.5-179.7178.6-178.1175.7-172.90108.9P107 Q108 N109 D410 L414P107-K412 PolarHBondContact O-N 3.5Å; P107-K412 VanDerWaalsContact O-N 3.12Å; Q108-K412 CarbonylContact C-O 3.48Å; Q108-K412 VanDerWaalsContact CA-O 3.28Å; Q108-K412 WeakPolarHBondContact CA-O 3.43Å; Q108-K412 HydrophobicContact CG-CB 4.24Å; N109-K412 PolarHBondContact N-O 3.29Å; D410-K412 PolarHBondContact O-N 3.45Å; K412-L414 HydrophobicContact CD-CD2 3.98Å; K412-L414 HydrophobicContact CG-CD2 4.08Å
413I85.7Confident69.8Low118 Ų11873.7 Ų73.761%0.60540%0.403SS*.EExtended strand (participates in β ladder)trans-69.4129.9175.2-65.5168.5000108.8N109 P411N109-I413 HydrophobicContact CB-CG1 4.17Å; P411-I413 PolarHBondContact O-N 3.05Å
414L86Confident72.7Confident0 Ų065.3 Ų65.30%037%0.368CS..EExtended strand (participates in β ladder)trans-122.3121.9174.1-56.9-176000107.8Q108 N109 L110 C111 Y150 K412 D418 F419Q108-L414 HydrophobicContact CB-CD1 4.21Å; Q108-L414 HydrophobicContact CG-CD1 4.18Å; N109-L414 PolarHBondContact O-N 3.27Å; L110-L414 HydrophobicContact CD2-CB 4.21Å; L110-L414 HydrophobicContact CD2-CD1 3.84Å; L110-L414 HydrophobicContact CD2-CG 4.47Å; C111-L414 PolarHBondContact N-O 3.48Å; Y150-L414 HydrophobicContact CD2-CD2 3.88Å; Y150-L414 HydrophobicContact CG-CD2 4.26Å; K412-L414 HydrophobicContact CD-CD2 3.98Å; K412-L414 HydrophobicContact CG-CD2 4.08Å; L414-D418 HydrophobicContact CB-CB 4.03Å; L414-D418 HydrophobicContact CD2-CB 4.31Å; L414-F419 HydrophobicContact CB-CD1 4.06Å
415S83Confident75.9Confident48 Ų4859.8 Ų59.834%0.33633%0.329SS..EExtended strand (participates in β ladder)trans-76.4168.117472.80000111.2C111 I417 D418 F419C111-S415 CarbonylContact O-C 3.53Å; S415-I417 PolarHBondContact O-N 3.23Å; S415-I417 VanDerWaalsContact OG-CG1 3.24Å; S415-I417 WeakPolarHBondContact OG-CG1 3.3Å; S415-D418 WeakPolarHBondContact CA-OD2 3.33Å; S415-D418 WeakPolarHBondContact CB-OD2 3.47Å; S415-D418 PolarHBondContact N-OD2 3.17Å; S415-D418 WeakPolarHBondContact O-CB 3.49Å; S415-D418 PolarHBondContact O-N 2.85Å; S415-D418 PolarHBondContact OG-OD2 2.82Å; S415-F419 WeakPolarHBondContact O-CD1 3.36Å; S415-F419 VanDerWaalsContact O-CE1 3.27Å; S415-F419 WeakPolarHBondContact O-CE1 3.2Å
416E80.6Confident78.9Confident32 Ų3255 Ų5515%0.1530%0.301CS..THydrogen-bonded Turntrans-57.5-20.4-178.1-152.2-171.1119.200114C111 R112 G180 S181 R240C111-E416 PolarHBondContact O-N 3.47Å; R112-E416 WeakPolarHBondContact CG-OE2 3.11Å; G180-E416 CarbonylContact C-O 3.25Å; G180-E416 WeakPolarHBondContact CA-O 3.4Å; S181-E416 WeakPolarHBondContact CB-O 3.37Å; S181-E416 PolarHBondContact N-O 3.29Å; R240-E416 IonicContact CZ-OE1 2.66Å; R240-E416 IonicContact NH1-OE1 2.69Å; R240-E416 PolarHBondContact NH1-OE1 2.84Å; R240-E416 IonicContact NH2-OE1 3.42Å; R240-E416 PolarHBondContact NH2-OE1 3.07Å
417I81.3Confident82Confident138 Ų13847.7 Ų47.771%0.70826%0.262SS*.THydrogen-bonded Turntrans-88.5-11.5176.160.8166000114.5S415S415-I417 PolarHBondContact O-N 3.23Å; S415-I417 VanDerWaalsContact OG-CG1 3.24Å; S415-I417 WeakPolarHBondContact OG-CG1 3.3Å
418D86.1Confident84.7Confident39 Ų3942.5 Ų42.521%0.20923%0.231CC..SBendtrans-89.3-11.9-171.7-70-55.5000114.4Y150 I151 L414 S415Y150-D418 WeakPolarHBondContact CA-O 3.25Å; Y150-D418 HydrophobicContact CD2-CB 4.04Å; Y150-D418 HydrophobicContact CE2-CB 4.43Å; Y150-D418 WeakPolarHBondContact CE2-OD1 3.48Å; I151-D418 PolarHBondContact N-O 3.17Å; L414-D418 HydrophobicContact CB-CB 4.03Å; L414-D418 HydrophobicContact CD2-CB 4.31Å; S415-D418 WeakPolarHBondContact CA-OD2 3.33Å; S415-D418 WeakPolarHBondContact CB-OD2 3.47Å; S415-D418 PolarHBondContact N-OD2 3.17Å; S415-D418 WeakPolarHBondContact O-CB 3.49Å; S415-D418 PolarHBondContact O-N 2.85Å; S415-D418 PolarHBondContact OG-OD2 2.82Å
419F90.6Very high87Confident0 Ų037 Ų370%020%0.197CC..  trans-141.7160.7-176.867.3-82.6000112.1L110 A147 I179 S181 L414 S415 A421L110-F419 HydrophobicContact CB-CE1 4.09Å; L110-F419 HydrophobicContact CB-CE2 4.31Å; L110-F419 HydrophobicContact CB-CZ 3.83Å; L110-F419 HydrophobicContact CD1-CD2 4.39Å; L110-F419 HydrophobicContact CD1-CE2 4.09Å; L110-F419 HydrophobicContact CD1-CZ 4.44Å; L110-F419 HydrophobicContact CD2-CD1 4.02Å; L110-F419 HydrophobicContact CD2-CD2 4.25Å; L110-F419 HydrophobicContact CD2-CE1 4.15Å; L110-F419 HydrophobicContact CD2-CE2 4.38Å; L110-F419 HydrophobicContact CD2-CG 4.07Å; L110-F419 HydrophobicContact CD2-CZ 4.33Å; L110-F419 HydrophobicContact CG-CZ 4.43Å; A147-F419 HydrophobicContact CB-CD2 4.13Å; A147-F419 HydrophobicContact CB-CE2 4.48Å; I179-F419 HydrophobicContact CB-CZ 4.42Å; I179-F419 HydrophobicContact CD1-CE2 4.09Å; I179-F419 HydrophobicContact CD1-CZ 4.37Å; I179-F419 HydrophobicContact CG1-CE2 4.19Å; S181-F419 WeakPolarHBondContact CB-O 3.47Å; S181-F419 PolarHBondContact N-O 3.25Å; S181-F419 PolarHBondContact OG-O 3.11Å; L414-F419 HydrophobicContact CB-CD1 4.06Å; S415-F419 WeakPolarHBondContact O-CD1 3.36Å; S415-F419 VanDerWaalsContact O-CE1 3.27Å; S415-F419 WeakPolarHBondContact O-CE1 3.2Å; F419-A421 HydrophobicContact CD2-CB 4.32Å; F419-A421 HydrophobicContact CE2-CB 4.17Å
420Y92.5Very high88.7Confident0 Ų034.1 Ų34.10%018%0.179CC..BIsolated β-bridgetrans-103.3149.4167.7-56.4-47.1000109.4A147 S148 I151 V157 S181 P183 L310 S312A147-Y420 CarbonylContact C-O 3.39Å; A147-Y420 VanDerWaalsContact CA-O 3.28Å; A147-Y420 WeakPolarHBondContact CA-O 3.48Å; S148-Y420 PolarHBondContact N-O 3.45Å; S148-Y420 PolarHBondContact OG-N 3.49Å; I151-Y420 HydrophobicContact CD1-CD1 3.65Å; I151-Y420 HydrophobicContact CD1-CD2 3.59Å; I151-Y420 HydrophobicContact CD1-CE1 3.53Å; I151-Y420 HydrophobicContact CD1-CE2 3.48Å; I151-Y420 VanDerWaalsContact CD1-CE2 3.48Å; I151-Y420 HydrophobicContact CD1-CG 3.67Å; I151-Y420 VanDerWaalsContact CD1-CZ 3.44Å; I151-Y420 HydrophobicContact CG1-CD2 4.19Å; I151-Y420 HydrophobicContact CG1-CE2 4.01Å; V157-Y420 HydrophobicContact CB-CD2 4.27Å; V157-Y420 HydrophobicContact CB-CE2 4.41Å; V157-Y420 HydrophobicContact CG2-CD2 4.13Å; V157-Y420 HydrophobicContact CG2-CE2 4.16Å; S181-Y420 WeakPolarHBondContact O-CD1 3.44Å; S181-Y420 WeakPolarHBondContact OG-CD1 3.19Å; S181-Y420 WeakPolarHBondContact OG-CE1 2.99Å; P183-Y420 HydrophobicContact CB-CD1 4.37Å; P183-Y420 HydrophobicContact CB-CE1 3.82Å; P183-Y420 HydrophobicContact CG-CD1 3.68Å; P183-Y420 HydrophobicContact CG-CD2 4.35Å; P183-Y420 HydrophobicContact CG-CE1 3.64Å; P183-Y420 HydrophobicContact CG-CE2 4.31Å; P183-Y420 HydrophobicContact CG-CG 4.07Å; L310-Y420 HydrophobicContact CB-CD2 3.65Å; L310-Y420 HydrophobicContact CB-CE2 3.53Å; L310-Y420 HydrophobicContact CD1-CD2 3.85Å; L310-Y420 HydrophobicContact CD1-CG 4.31Å; L310-Y420 HydrophobicContact CG-CD2 4.43Å; S312-Y420 WeakPolarHBondContact CB-OH 3.11Å; S312-Y420 PolarHBondContact N-OH 3.29Å; S312-Y420 PolarHBondContact OG-OH 2.04Å
421A92.5Very high90.1Very high2 Ų228.2 Ų28.22%0.01715%0.148CC..EExtended strand (participates in β ladder)trans-143.8136.7170.200000112.5W146 A147 C177 I179 F419W146-A421 CarbonylContact O-C 3.52Å; W146-A421 WeakPolarHBondContact O-CA 3.37Å; W146-A421 VanDerWaalsContact O-CB 3.32Å; W146-A421 WeakPolarHBondContact O-CB 3.25Å; A147-A421 HydrophobicContact CB-CB 4.01Å; C177-A421 HydrophobicContact CB-CB 3.78Å; C177-A421 PolarHBondContact N-O 3.2Å; I179-A421 HydrophobicContact CG1-CB 4.08Å; F419-A421 HydrophobicContact CD2-CB 4.32Å; F419-A421 HydrophobicContact CE2-CB 4.17Å
422F93.8Very high91.2Very high2 Ų227.8 Ų27.81%0.00914%0.142CC..EExtended strand (participates in β ladder)trans-139.5146.5-177.1-73.1-100.1000110.3L134 W146 L174 Q175 P176 C177 P183 L310L134-F422 HydrophobicContact CD2-CB 3.78Å; W146-F422 HydrophobicContact CE3-CB 4.31Å; W146-F422 HydrophobicContact CE3-CD2 4.41Å; W146-F422 AromaticContact CZ3-CD2 3.99Å; W146-F422 HydrophobicContact CZ3-CD2 3.99Å; W146-F422 PolarHBondContact N-O 2.93Å; W146-F422 PolarHBondContact O-N 3.47Å; L174-F422 HydrophobicContact CB-CD1 3.94Å; L174-F422 HydrophobicContact CB-CE1 3.82Å; L174-F422 HydrophobicContact CD1-CE1 4.26Å; Q175-F422 CarbonylContact O-C 3.6Å; Q175-F422 WeakPolarHBondContact O-CA 3.4Å; P176-F422 HydrophobicContact CB-CD1 4.37Å; P176-F422 HydrophobicContact CB-CE1 4.31Å; P176-F422 HydrophobicContact CG-CD1 4.21Å; P176-F422 HydrophobicContact CG-CE1 3.87Å; C177-F422 PolarHBondContact SG-N 3.38Å; P183-F422 HydrophobicContact CG-CE2 4.35Å; P183-F422 HydrophobicContact CG-CZ 4.34Å; L310-F422 HydrophobicContact CD1-CD2 4.34Å; L310-F422 HydrophobicContact CD1-CE2 3.9Å; L310-F422 HydrophobicContact CD2-CE2 4.48Å
423A92.6Very high91.9Very high0 Ų024.1 Ų24.10%013%0.127CC..EExtended strand (participates in β ladder)trans-114-12.4-169.800000114.7H138 Q143 T144 Q175H138-A423 PolarHBondContact ND1-O 2.9Å; Q143-A423 HydrophobicContact CG-CB 3.51Å; Q143-A423 VanDerWaalsContact NE2-CB 3.28Å; T144-A423 VanDerWaalsContact O-CA 3.28Å; T144-A423 WeakPolarHBondContact O-CA 3.38Å; T144-A423 WeakPolarHBondContact O-CB 3.32Å; Q175-A423 HydrophobicContact CG-CB 4.39Å; Q175-A423 PolarHBondContact O-N 3.22Å
424D94Very high92.4Very high23 Ų2319.1 Ų19.112%0.12310%0.101CC..EExtended strand (participates in β ladder)trans-160.6148.2174.5177.761.7000111.3H138 Q175 A426H138-D424 HydrophobicContact CB-CB 4.13Å; Q175-D424 HydrophobicContact CB-CB 3.87Å; Q175-D424 PolarHBondContact N-O 2.84Å; D424-A426 PolarHBondContact OD1-N 2.03Å; D424-A426 VanDerWaalsContact OD2-CB 3.26Å; D424-A426 WeakPolarHBondContact OD2-CB 3.26Å; D424-A426 PolarHBondContact OD2-N 3.09Å
425I95.8Very high92.9Very high0 Ų019.3 Ų19.30%010%0.103CC..  trans-13470.1167.9-49.7-173000109S91 L134 L159 I161 S173 L174 I308 I427S91-I425 WeakPolarHBondContact CB-O 3.45Å; S91-I425 PolarHBondContact OG-O 3.41Å; L134-I425 HydrophobicContact CB-CD1 3.97Å; L134-I425 HydrophobicContact CB-CG1 3.99Å; L134-I425 HydrophobicContact CD1-CD1 3.93Å; L134-I425 HydrophobicContact CD2-CD1 3.93Å; L134-I425 HydrophobicContact CD2-CG1 3.99Å; L134-I425 HydrophobicContact CG-CD1 4.16Å; L134-I425 HydrophobicContact CG-CG1 4.45Å; L134-I425 PolarHBondContact O-N 3.29Å; L159-I425 HydrophobicContact CD1-CD1 3.89Å; I161-I425 HydrophobicContact CD1-CB 4.47Å; I161-I425 HydrophobicContact CD1-CG2 4.05Å; S173-I425 WeakPolarHBondContact O-CA 3.16Å; L174-I425 HydrophobicContact CD2-CB 4.19Å; L174-I425 HydrophobicContact CD2-CD1 3.86Å; L174-I425 HydrophobicContact CD2-CG1 3.62Å; L174-I425 HydrophobicContact CD2-CG2 3.85Å; I308-I425 HydrophobicContact CD1-CG2 4.02Å; I425-I427 HydrophobicContact CG2-CG1 4.48Å
426A95.9Very high93.6Very high13 Ų1317 Ų1711%0.1079%0.087CC..  trans-68.8136.2170.800000112.3S173 D424S173-A426 PolarHBondContact N-O 3.35Å; S173-A426 PolarHBondContact OG-O 3.44Å; D424-A426 PolarHBondContact OD1-N 2.03Å; D424-A426 VanDerWaalsContact OD2-CB 3.26Å; D424-A426 WeakPolarHBondContact OD2-CB 3.26Å; D424-A426 PolarHBondContact OD2-N 3.09Å
427I97.5Very high94.4Very high0 Ų015.5 Ų15.50%08%0.08CC..EExtended strand (participates in β ladder)trans-122.396.8177.4-55.5-176.9000108.5D89 I90 S91 I161 V169 I172 M303 V306 I425 G429D89-I427 WeakPolarHBondContact CA-O 3.48Å; D89-I427 PolarHBondContact OD1-N 3.38Å; I90-I427 HydrophobicContact CD1-CB 4.47Å; I90-I427 HydrophobicContact CD1-CG2 3.72Å; I90-I427 HydrophobicContact CG1-CB 3.88Å; I90-I427 HydrophobicContact CG1-CG2 3.69Å; I90-I427 WeakPolarHBondContact CG1-O 3.12Å; I90-I427 PolarHBondContact N-O 2.93Å; S91-I427 PolarHBondContact OG-N 2.9Å; I161-I427 HydrophobicContact CD1-CD1 4.26Å; V169-I427 HydrophobicContact CG1-CG2 3.79Å; V169-I427 HydrophobicContact CG2-CG2 4.11Å; I172-I427 HydrophobicContact CG1-CG1 4.22Å; I172-I427 HydrophobicContact CG1-CG2 4.12Å; M303-I427 HydrophobicContact CE-CD1 4.03Å; M303-I427 HydrophobicContact CE-CG2 3.86Å; V306-I427 HydrophobicContact CG1-CD1 3.66Å; I425-I427 HydrophobicContact CG2-CG1 4.48Å; I427-G429 PolarHBondContact O-N 2.78Å
428G96.5Very high95Very high0 Ų010.2 Ų10.20%06%0.055CC..EExtended strand (participates in β ladder)trans-72.1113.5-18000000112.3F87 Y170 Y171F87-G428 VanDerWaalsContact CE2-C 3.43Å; F87-G428 VanDerWaalsContact CZ-C 3.48Å; F87-G428 VanDerWaalsContact CZ-CA 3.48Å; Y170-G428 PolarHBondContact N-O 2.97Å; Y171-G428 PolarHBondContact N-O 3.21Å; Y171-G428 PolarHBondContact O-N 3.15Å
429G96.6Very high95.4Very high0 Ų012 Ų120%06%0.062CC..EExtended strand (participates in β ladder)trans-161.7-171.9-178.900000115.2F87 K88 E168 I427F87-G429 WeakPolarHBondContact CA-O 3.47Å; F87-G429 WeakPolarHBondContact CD2-O 3.32Å; F87-G429 VanDerWaalsContact CE2-N 3.31Å; K88-G429 PolarHBondContact N-O 2.6Å; K88-G429 PolarHBondContact O-N 2.77Å; E168-G429 CarbonylContact O-C 3.44Å; E168-G429 WeakPolarHBondContact O-CA 3.49Å; I427-G429 PolarHBondContact O-N 2.78Å
430R96.2Very high95.6Very high53 Ų5312.4 Ų12.420%0.27%0.065CC..EExtended strand (participates in β ladder)trans-143.6153.5170.468.5-178.371.2-134.59.3111.6P85 P86 F167 E168 Y170 K432P85-R430 PolarHBondContact O-NH1 3.41Å; P86-R430 WeakPolarHBondContact O-CB 3.42Å; F167-R430 WeakPolarHBondContact CA-O 3.38Å; F167-R430 VanDerWaalsContact CD1-C 3.5Å; F167-R430 WeakPolarHBondContact CD1-O 3Å; E168-R430 HydrophobicContact CB-CG 4.37Å; E168-R430 PolarHBondContact N-O 2.6Å; E168-R430 PolarHBondContact O-N 2.71Å; Y170-R430 HydrophobicContact CE2-CG 4.4Å; Y170-R430 PolarHBondContact OH-NE 3.35Å; Y170-R430 VanDerWaalsContact OH-NE 3.15Å; R430-K432 PolarHBondContact O-N 3.08Å
431C96.9Very high95.7Very high9 Ų915.3 Ų15.36%0.0618%0.08CC..EExtended strand (participates in β ladder)trans-61.8132178.3-173.50000110.2P85 F167 C433 C440P85-C431 HydrophobicContact CB-CB 4.07Å; P85-C431 HydrophobicContact CG-CB 4.03Å; F167-C431 HydrophobicContact CD1-CB 4.26Å; F167-C431 HydrophobicContact CE1-CB 3.96Å; C431-C433 PolarHBondContact O-N 3.14Å; C431-C440 HydrophobicContact CB-CB 3.8Å; C431-C440 WeakPolarHBondContact CB-SG 3.12Å; C431-C440 WeakPolarHBondContact SG-CB 2.95Å; C431-C440 CovalentContact SG-SG 2.04Å; C431-C440 PolarHBondContact SG-SG 3.36Å
432K97.5Very high95.7Very high27 Ų2719.1 Ų19.112%0.11710%0.1CC..  trans-77.9111-175.7-176.6172.7-177.6178.40110.3K165 R166 E168 T302 R430 C450 D460K165-K432 PolarHBondContact NZ-O 3.3Å; R166-K432 HydrophobicContact CB-CB 4.25Å; R166-K432 HydrophobicContact CB-CD 4.25Å; R166-K432 WeakPolarHBondContact O-CB 3.03Å; R166-K432 PolarHBondContact O-N 3.21Å; E168-K432 HydrophobicContact CG-CB 4.19Å; E168-K432 HydrophobicContact CG-CD 4.33Å; E168-K432 HydrophobicContact CG-CG 4.1Å; T302-K432 HydrophobicContact CG2-CD 3.96Å; T302-K432 PolarHBondContact OG1-NZ 3.26Å; R430-K432 PolarHBondContact O-N 3.08Å; K432-C450 PolarHBondContact O-SG 2.81Å; K432-D460 HydrophobicContact CG-CB 4.27Å; K432-D460 VanDerWaalsContact O-CA 3.26Å; K432-D460 WeakPolarHBondContact O-CA 3.34Å; K432-D460 VanDerWaalsContact O-CB 3.28Å; K432-D460 WeakPolarHBondContact O-CB 3.03Å
433C97.8Very high95.4Very high3 Ų319.7 Ų19.72%0.0211%0.107CC..  trans-130.217.3177.6-54.70000113.9P85 C431 G435 H436 A437 C440 C450 D460P85-C433 HydrophobicContact CG-CB 4.32Å; P85-C433 WeakPolarHBondContact CG-SG 3.3Å; C431-C433 PolarHBondContact O-N 3.14Å; C433-G435 PolarHBondContact O-N 2.94Å; C433-H436 PolarHBondContact O-N 2.84Å; C433-A437 HydrophobicContact CB-CB 3.67Å; C433-C440 PolarHBondContact SG-SG 2.94Å; C433-C450 WeakPolarHBondContact CA-SG 3.45Å; C433-C450 HydrophobicContact CB-CB 3.76Å; C433-C450 WeakPolarHBondContact CB-SG 3.34Å; C433-C450 WeakPolarHBondContact SG-CB 3.21Å; C433-C450 CovalentContact SG-SG 2.03Å; C433-C450 PolarHBondContact SG-SG 3.34Å; C433-D460 CarbonylContact C-O 3.51Å; C433-D460 VanDerWaalsContact CA-O 3.3Å; C433-D460 WeakPolarHBondContact CA-O 3.43Å
434N97.3Very high95.1Very high12 Ų1226.5 Ų26.56%0.06415%0.154CC..THydrogen-bonded Turntrans51.817.7178.7-68.3-59000116.3H436 D460 W473 R475 A476N434-H436 PolarHBondContact O-CD2 2.84Å; N434-H436 PolarHBondContact O-NE2 2.97Å; N434-D460 PolarHBondContact ND2-O 3.45Å; N434-W473 HydrophobicContact CB-CH2 4.04Å; N434-W473 HydrophobicContact CB-CZ2 3.67Å; N434-R475 HydrophobicContact CB-CG 3.98Å; N434-R475 WeakPolarHBondContact O-CG 3.3Å; N434-R475 PolarHBondContact OD1-NH1 3.18Å; N434-A476 PolarHBondContact O-N 3.33Å
435G96.3Very high94.6Very high5 Ų530.8 Ų30.85%0.05218%0.177CC..THydrogen-bonded Turntrans85.812.8-178.100000115.2C83 C433 A476C83-G435 PolarHBondContact N-O 2.99Å; C83-G435 VanDerWaalsContact N-O 3.13Å; C83-G435 CarbonylContact O-C 3.58Å; C83-G435 WeakPolarHBondContact O-CA 3.32Å; C83-G435 VanDerWaalsContact O-O 3.07Å; C433-G435 PolarHBondContact O-N 2.94Å; G435-A476 VanDerWaalsContact O-CB 3.23Å; G435-A476 WeakPolarHBondContact O-CB 3.36Å
436H97.6Very high94.1Very high0 Ų032.2 Ų32.20%019%0.192CC..BIsolated β-bridgetrans-12021.5-178.7-43.5-96.7000114.3C433 N434 E453 H454 T456 C461 D474 A476 A481C433-H436 PolarHBondContact O-N 2.84Å; N434-H436 PolarHBondContact O-CD2 2.84Å; N434-H436 PolarHBondContact O-NE2 2.97Å; H436-E453 PolarHBondContact O-N 3.06Å; H436-H454 WeakPolarHBondContact CA-ND1 3.26Å; H436-H454 HydrophobicContact CB-CB 4.07Å; H436-H454 AromaticContact CG-ND1 3.64Å; H436-H454 AromaticContact ND1-CG 3.74Å; H436-H454 AromaticContact ND1-ND1 3.22Å; H436-H454 PolarHBondContact ND1-ND1 2.73Å; H436-T456 HydrophobicContact CB-CG2 4Å; H436-T456 WeakPolarHBondContact CB-OG1 3.26Å; H436-C461 HydrophobicContact CB-CB 4.04Å; H436-D474 PolarHBondContact CE1-O 3.45Å; H436-D474 VanDerWaalsContact CE1-O 3.26Å; H436-D474 PolarHBondContact NE2-O 2.69Å; H436-A476 PolarHBondContact CE1-N 3.01Å; H436-A476 VanDerWaalsContact CE1-N 3.33Å; H436-A476 PolarHBondContact NE2-N 3.27Å; H436-A481 PolarHBondContact CE1-O 3.47Å; H436-A481 PolarHBondContact ND1-O 3.16Å
437A96.9Very high93.8Very high0 Ų034.2 Ų34.20%020%0.198CC..  trans-146.4140.6167.400000110.5C83 A84 P85 C433 C450 A451C83-A437 CarbonylContact C-O 3.49Å; A84-A437 CarbonylContact C-O 3.57Å; A84-A437 VanDerWaalsContact CA-O 3.26Å; A84-A437 WeakPolarHBondContact CA-O 3.28Å; A84-A437 PolarHBondContact N-O 2.98Å; P85-A437 WeakPolarHBondContact CD-O 3.19Å; C433-A437 HydrophobicContact CB-CB 3.67Å; A437-C450 HydrophobicContact CB-CB 3.92Å; A437-A451 WeakPolarHBondContact CB-O 3.39Å
438S95.1Very high93.5Very high26 Ų2635.1 Ų35.118%0.18220%0.203CC..SBendtrans-76.2-25.5173.944.60000112.5P85 E453P85-S438 WeakPolarHBondContact CA-O 3.39Å; S438-E453 PolarHBondContact OG-OE1 3.27Å
439E94.8Very high93.5Very high76 Ų7637.3 Ų37.336%0.35521%0.214SC..  trans-148.4176.4-177.865.4170.1162.700114I441 A451E439-I441 HydrophobicContact CG-CG2 4.06Å; E439-A451 HydrophobicContact CG-CB 3.77Å; E439-A451 PolarHBondContact O-N 2.82Å
440C94.6Very high93.5Very high9 Ų937.6 Ų37.66%0.06122%0.216CC..EExtended strand (participates in β ladder)trans-125.2130.3167.2-79.40000110.5C431 C433 L448 I449 C450C431-C440 HydrophobicContact CB-CB 3.8Å; C431-C440 WeakPolarHBondContact CB-SG 3.12Å; C431-C440 WeakPolarHBondContact SG-CB 2.95Å; C431-C440 CovalentContact SG-SG 2.04Å; C431-C440 PolarHBondContact SG-SG 3.36Å; C433-C440 PolarHBondContact SG-SG 2.94Å; C440-L448 HydrophobicContact CB-CD1 3.87Å; C440-L448 HydrophobicContact CB-CD2 4.22Å; C440-L448 HydrophobicContact CB-CG 3.93Å; C440-I449 CarbonylContact C-O 3.54Å; C440-I449 WeakPolarHBondContact CA-O 3.15Å; C440-I449 WeakPolarHBondContact CB-O 3.31Å; C440-C450 PolarHBondContact SG-SG 3.39Å
441I94Very high93.5Very high61 Ų6136.3 Ų36.331%0.31322%0.217SC..EExtended strand (participates in β ladder)trans-117.8161.2-172.760.4174.8000110.9E439 L448 I449 A451E439-I441 HydrophobicContact CG-CG2 4.06Å; I441-L448 WeakPolarHBondContact O-CA 3.31Å; I441-I449 HydrophobicContact CG1-CG1 4.04Å; I441-I449 PolarHBondContact N-O 2.84Å; I441-I449 PolarHBondContact O-N 2.97Å; I441-A451 HydrophobicContact CD1-CB 4.37Å; I441-A451 HydrophobicContact CG2-CB 4.49Å
442L91.9Very high93.4Very high82 Ų8236.9 Ų36.943%0.42922%0.221SC..EExtended strand (participates in β ladder)trans-79.7121171.7-64.5175.6000109.9K60 L448K60-L442 HydrophobicContact CG-CD1 4.18Å; L442-L448 HydrophobicContact CD2-CD1 4.32Å
443G87.6Confident93.3Very high15 Ų1537.9 Ų37.916%0.15523%0.226CC..  trans-71.7171.4173.200000112.7N445 G446 K447G443-N445 PolarHBondContact O-N 3.33Å; G443-N445 VanDerWaalsContact O-N 3.11Å; G443-G446 PolarHBondContact O-N 2.63Å; G443-K447 PolarHBondContact N-O 2.88Å
444S85.8Confident93.3Very high142 Ų14238.4 Ų38.499%0.99323%0.228SC*.THydrogen-bonded Turntrans-59.9-22.6-179.7520000114.4G446S444-G446 VanDerWaalsContact C-N 3.34Å
445N85.4Confident93.2Very high113 Ų11341.6 Ų41.660%0.60424%0.242SC*.THydrogen-bonded Turntrans-87.44.6173.763-3.6000113.9G443 K447G443-N445 PolarHBondContact O-N 3.33Å; G443-N445 VanDerWaalsContact O-N 3.11Å; N445-K447 PolarHBondContact O-N 3.33Å; N445-K447 VanDerWaalsContact OD1-CB 3.3Å; N445-K447 WeakPolarHBondContact OD1-CB 3.24Å; N445-K447 PolarHBondContact OD1-N 3.06Å
446G85.2Confident93.3Very high31 Ų3141.3 Ų41.332%0.3224%0.24SC..SBendtrans761.6-175.600000115.2G443 S444G443-G446 PolarHBondContact O-N 2.63Å; S444-G446 VanDerWaalsContact C-N 3.34Å
447K88.8Confident93.2Very high54 Ų5443 Ų4324%0.23525%0.251CS..  trans-84.5142.5177-170.4177.4175.8-174.10110.7G164 G443 N445 I449 E459G164-K447 WeakPolarHBondContact O-CE 3.32Å; G443-K447 PolarHBondContact N-O 2.88Å; N445-K447 PolarHBondContact O-N 3.33Å; N445-K447 VanDerWaalsContact OD1-CB 3.3Å; N445-K447 WeakPolarHBondContact OD1-CB 3.24Å; N445-K447 PolarHBondContact OD1-N 3.06Å; K447-I449 PolarHBondContact O-N 3.34Å; K447-E459 WeakPolarHBondContact CE-OE1 3.23Å; K447-E459 WeakPolarHBondContact CE-OE2 3.07Å; K447-E459 IonicContact NZ-OE1 3.5Å; K447-E459 PolarHBondContact NZ-OE1 2.78Å; K447-E459 IonicContact NZ-OE2 2.72Å; K447-E459 PolarHBondContact NZ-OE2 2.93Å
448L91.6Very high93.2Very high19 Ų1943.9 Ų43.910%0.09926%0.26CS..EExtended strand (participates in β ladder)trans-70.9123.5174.1-171.774000110.6F63 K165 F167 C440 I441 L442F63-L448 HydrophobicContact CE1-CD1 4.02Å; F63-L448 HydrophobicContact CE1-CD2 4.4Å; F63-L448 HydrophobicContact CE2-CD1 4.42Å; F63-L448 HydrophobicContact CE2-CD2 4.32Å; F63-L448 HydrophobicContact CZ-CD1 3.93Å; F63-L448 HydrophobicContact CZ-CD2 3.7Å; K165-L448 HydrophobicContact CB-CB 4.2Å; K165-L448 HydrophobicContact CB-CD2 4.25Å; K165-L448 WeakPolarHBondContact CD-O 3.45Å; K165-L448 VanDerWaalsContact CE-O 3.26Å; K165-L448 WeakPolarHBondContact CE-O 3.26Å; K165-L448 HydrophobicContact CG-CB 4.44Å; K165-L448 HydrophobicContact CG-CD2 4.25Å; K165-L448 HydrophobicContact CG-CG 4.46Å; F167-L448 HydrophobicContact CE2-CD2 4.49Å; F167-L448 HydrophobicContact CZ-CD2 3.77Å; C440-L448 HydrophobicContact CB-CD1 3.87Å; C440-L448 HydrophobicContact CB-CD2 4.22Å; C440-L448 HydrophobicContact CB-CG 3.93Å; I441-L448 WeakPolarHBondContact O-CA 3.31Å; L442-L448 HydrophobicContact CD2-CD1 4.32Å
449I95.1Very high93.2Very high47 Ų4745.1 Ų45.124%0.24126%0.263CS..EExtended strand (participates in β ladder)trans-130.4159.5179.960.9172.9000110.6C440 I441 K447 E459C440-I449 CarbonylContact C-O 3.54Å; C440-I449 WeakPolarHBondContact CA-O 3.15Å; C440-I449 WeakPolarHBondContact CB-O 3.31Å; I441-I449 HydrophobicContact CG1-CG1 4.04Å; I441-I449 PolarHBondContact N-O 2.84Å; I441-I449 PolarHBondContact O-N 2.97Å; K447-I449 PolarHBondContact O-N 3.34Å; I449-E459 HydrophobicContact CG2-CG 4.4Å
450C96.8Very high93.3Very high6 Ų641.7 Ų41.74%0.04125%0.247CC..EExtended strand (participates in β ladder)trans-77143.4174.1-650000112.4K165 K432 C433 A437 C440 C452 E459 C461K165-C450 PolarHBondContact NZ-SG 3.06Å; K165-C450 VanDerWaalsContact NZ-SG 3.35Å; K432-C450 PolarHBondContact O-SG 2.81Å; C433-C450 WeakPolarHBondContact CA-SG 3.45Å; C433-C450 HydrophobicContact CB-CB 3.76Å; C433-C450 WeakPolarHBondContact CB-SG 3.34Å; C433-C450 WeakPolarHBondContact SG-CB 3.21Å; C433-C450 CovalentContact SG-SG 2.03Å; C433-C450 PolarHBondContact SG-SG 3.34Å; A437-C450 HydrophobicContact CB-CB 3.92Å; C440-C450 PolarHBondContact SG-SG 3.39Å; C450-C452 VanDerWaalsContact C-N 3.33Å; C450-C452 PolarHBondContact O-N 3.16Å; C450-E459 WeakPolarHBondContact CB-O 3.43Å; C450-E459 PolarHBondContact N-O 3.22Å; C450-E459 VanDerWaalsContact N-O 3.11Å; C450-E459 PolarHBondContact SG-O 2.86Å; C450-C461 WeakPolarHBondContact CB-SG 3.38Å
451A95.8Very high93.4Very high25 Ų2541.2 Ų41.221%0.20724%0.244CC..  trans-78.779170.100000110.2A437 E439 I441 E453A437-A451 WeakPolarHBondContact CB-O 3.39Å; E439-A451 HydrophobicContact CG-CB 3.77Å; E439-A451 PolarHBondContact O-N 2.82Å; I441-A451 HydrophobicContact CD1-CB 4.37Å; I441-A451 HydrophobicContact CG2-CB 4.49Å; A451-E453 PolarHBondContact O-N 2.86Å
452C96.4Very high93.5Very high22 Ų2241.4 Ų41.415%0.14924%0.244CC..  trans-72.9112.8-164.5-61.80000115.7C450 T456 C461 K465C450-C452 VanDerWaalsContact C-N 3.33Å; C450-C452 PolarHBondContact O-N 3.16Å; C452-T456 WeakPolarHBondContact CB-O 3.32Å; C452-C461 WeakPolarHBondContact CA-SG 3.2Å; C452-C461 HydrophobicContact CB-CB 3.89Å; C452-C461 WeakPolarHBondContact CB-SG 3.24Å; C452-C461 WeakPolarHBondContact SG-CA 3.38Å; C452-C461 WeakPolarHBondContact SG-CB 3.36Å; C452-C461 CovalentContact SG-SG 2.04Å; C452-C461 PolarHBondContact SG-SG 2.9Å; C452-K465 PolarHBondContact O-NZ 3Å
453E95.3Very high93.8Very high48 Ų4843.2 Ų43.222%0.22425%0.246CC..  trans-94.1-159.9174.4-55.3-162.9-129.400110.5S72 C74 H436 S438 A451 H455 T456S72-E453 VanDerWaalsContact CB-OE2 3.31Å; S72-E453 WeakPolarHBondContact CB-OE2 3.23Å; S72-E453 VanDerWaalsContact OG-CD 3.27Å; S72-E453 PolarHBondContact OG-OE1 3.17Å; S72-E453 PolarHBondContact OG-OE2 3.04Å; C74-E453 HydrophobicContact CB-CB 4.21Å; C74-E453 HydrophobicContact CB-CG 4.5Å; C74-E453 PolarHBondContact SG-OE1 2.94Å; H436-E453 PolarHBondContact O-N 3.06Å; S438-E453 PolarHBondContact OG-OE1 3.27Å; A451-E453 PolarHBondContact O-N 2.86Å; E453-H455 PolarHBondContact O-N 3.23Å; E453-T456 PolarHBondContact O-N 3.19Å; E453-T456 PolarHBondContact O-OG1 3.4Å
454H96.7Very high94.3Very high13 Ų1343.1 Ų43.16%0.0624%0.243CC..THydrogen-bonded Turntrans5125177.8-59.6148.7000116C74 F81 H436 T456 V483 C484C74-H454 PolarHBondContact O-NE2 3.18Å; F81-H454 PolarHBondContact O-CE1 3.03Å; F81-H454 PolarHBondContact O-NE2 2.82Å; H436-H454 WeakPolarHBondContact CA-ND1 3.26Å; H436-H454 HydrophobicContact CB-CB 4.07Å; H436-H454 AromaticContact CG-ND1 3.64Å; H436-H454 AromaticContact ND1-CG 3.74Å; H436-H454 AromaticContact ND1-ND1 3.22Å; H436-H454 PolarHBondContact ND1-ND1 2.73Å; H454-T456 HydrophobicContact CB-CG2 4.17Å; H454-T456 PolarHBondContact O-N 3.3Å; H454-V483 HydrophobicContact CB-CB 4.47Å; H454-V483 HydrophobicContact CB-CG1 4.37Å; H454-V483 HydrophobicContact CB-CG2 4.2Å; H454-C484 PolarHBondContact O-N 2.77Å
455H96.4Very high94.8Very high79 Ų7940 Ų4037%0.36621%0.211SC..THydrogen-bonded Turntrans52.532.3-169.2-47.2-71.7000114.7E453 K465 Y468 C484E453-H455 PolarHBondContact O-N 3.23Å; H455-K465 WeakPolarHBondContact O-CB 2.75Å; H455-K465 WeakPolarHBondContact O-CG 3.37Å; H455-K465 PolarHBondContact O-N 2.04Å; H455-Y468 HydrophobicContact CB-CD1 3.44Å; H455-Y468 VanDerWaalsContact CB-CD1 3.44Å; H455-Y468 HydrophobicContact CB-CD2 4.19Å; H455-Y468 HydrophobicContact CB-CE1 3.87Å; H455-Y468 HydrophobicContact CB-CG 3.63Å; H455-Y468 AromaticContact CD2-CD1 3.7Å; H455-Y468 AromaticContact CD2-CE1 3.59Å; H455-Y468 AromaticContact CE1-CE1 3.55Å; H455-Y468 AromaticContact CE1-CZ 3.91Å; H455-Y468 AromaticContact CG-CD1 3.39Å; H455-Y468 AromaticContact CG-CE1 3.32Å; H455-Y468 AromaticContact CG-CZ 3.94Å; H455-Y468 AromaticContact ND1-CD1 3.87Å; H455-Y468 AromaticContact ND1-CE1 3.29Å; H455-Y468 VanDerWaalsContact ND1-CE1 3.29Å; H455-Y468 WeakPolarHBondContact ND1-CE1 3.39Å; H455-Y468 AromaticContact ND1-CZ 3.5Å; H455-Y468 AromaticContact NE2-CE1 3.73Å; H455-C484 HydrophobicContact CB-CB 4.03Å; H455-C484 PolarHBondContact CD2-O 3.17Å; H455-C484 WeakPolarHBondContact O-CB 3.04Å
456T97.9Very high95.2Very high0 Ų039.4 Ų39.40%021%0.213CC..EExtended strand (participates in β ladder)trans-99.7160.217762.10000112.3H436 C452 E453 H454 C461 Y463 K465H436-T456 HydrophobicContact CB-CG2 4Å; H436-T456 WeakPolarHBondContact CB-OG1 3.26Å; C452-T456 WeakPolarHBondContact CB-O 3.32Å; E453-T456 PolarHBondContact O-N 3.19Å; E453-T456 PolarHBondContact O-OG1 3.4Å; H454-T456 HydrophobicContact CB-CG2 4.17Å; H454-T456 PolarHBondContact O-N 3.3Å; T456-C461 WeakPolarHBondContact OG1-CB 3.43Å; T456-Y463 CarbonylContact C-O 3.58Å; T456-Y463 VanDerWaalsContact CA-O 3.26Å; T456-Y463 WeakPolarHBondContact CA-O 3.06Å; T456-K465 WeakPolarHBondContact O-CE 3.41Å
457S96.2Very high95.7Very high34 Ų3438 Ų3824%0.23820%0.199CC..EExtended strand (participates in β ladder)trans-149.6165.7-176.4-176.40000110.2C461 E462 Y463S457-C461 CarbonylContact O-C 3.58Å; S457-C461 VanDerWaalsContact O-C 3.29Å; S457-C461 WeakPolarHBondContact O-CA 3.37Å; S457-E462 PolarHBondContact O-N 3.45Å; S457-E462 VanDerWaalsContact O-N 3.11Å; S457-Y463 PolarHBondContact N-O 2.83Å; S457-Y463 WeakPolarHBondContact O-CD1 3.38Å; S457-Y463 PolarHBondContact O-N 3.03Å; S457-Y463 WeakPolarHBondContact OG-CE2 3.3Å; S457-Y463 PolarHBondContact OG-OH 3.35Å
458G95.6Very high96.1Very high19 Ų1938.2 Ų38.220%0.19620%0.199CC..SBendtrans112.1179-173.300000112.2E462 Y463G458-E462 VanDerWaalsContact C-OE2 3.24Å; G458-E462 VanDerWaalsContact CA-OE2 3.26Å; G458-E462 WeakPolarHBondContact CA-OE2 3.47Å; G458-Y463 PolarHBondContact N-OH 2.86Å
459E95Very high96.3Very high52 Ų5240 Ų4024%0.24321%0.208CC..SBendtrans-73.9-33.8-179.1-62.4-169.6156.600111.6K165 K447 I449 C450 E462K165-E459 WeakPolarHBondContact CE-O 3.29Å; K165-E459 PolarHBondContact NZ-O 2.94Å; K447-E459 WeakPolarHBondContact CE-OE1 3.23Å; K447-E459 WeakPolarHBondContact CE-OE2 3.07Å; K447-E459 IonicContact NZ-OE1 3.5Å; K447-E459 PolarHBondContact NZ-OE1 2.78Å; K447-E459 IonicContact NZ-OE2 2.72Å; K447-E459 PolarHBondContact NZ-OE2 2.93Å; I449-E459 HydrophobicContact CG2-CG 4.4Å; C450-E459 WeakPolarHBondContact CB-O 3.43Å; C450-E459 PolarHBondContact N-O 3.22Å; C450-E459 VanDerWaalsContact N-O 3.11Å; C450-E459 PolarHBondContact SG-O 2.86Å; E459-E462 PolarHBondContact N-OE2 3.11Å
460D96.8Very high96.4Very high4 Ų438.1 Ų38.12%0.02120%0.198CC..SBendtrans-109.315.2177.5-59.3-8.7000112.3K165 R166 K432 C433 N434 E462K165-D460 IonicContact NZ-OD1 2.68Å; K165-D460 PolarHBondContact NZ-OD1 3.32Å; R166-D460 IonicContact CZ-OD2 2.89Å; R166-D460 VanDerWaalsContact CZ-OD2 3.27Å; R166-D460 IonicContact NE-OD1 3.25Å; R166-D460 IonicContact NE-OD2 2.7Å; R166-D460 PolarHBondContact NE-OD2 3.29Å; R166-D460 VanDerWaalsContact NH2-CG 3.29Å; R166-D460 IonicContact NH2-OD1 2.66Å; R166-D460 IonicContact NH2-OD2 3.44Å; R166-D460 PolarHBondContact NH2-OD2 2.84Å; K432-D460 HydrophobicContact CG-CB 4.27Å; K432-D460 VanDerWaalsContact O-CA 3.26Å; K432-D460 WeakPolarHBondContact O-CA 3.34Å; K432-D460 VanDerWaalsContact O-CB 3.28Å; K432-D460 WeakPolarHBondContact O-CB 3.03Å; C433-D460 CarbonylContact C-O 3.51Å; C433-D460 VanDerWaalsContact CA-O 3.3Å; C433-D460 WeakPolarHBondContact CA-O 3.43Å; N434-D460 PolarHBondContact ND2-O 3.45Å; D460-E462 VanDerWaalsContact C-N 3.29Å; D460-E462 WeakPolarHBondContact CA-OE2 3.39Å; D460-E462 HydrophobicContact CB-CB 4.49Å; D460-E462 PolarHBondContact N-OE2 3.03Å; D460-E462 PolarHBondContact O-N 2.67Å
461C97.8Very high96.3Very high0 Ų040.8 Ų40.80%021%0.207CC..SBendtrans59.237.6-171.7-47.70000113.4H436 C450 C452 T456 S457 W473H436-C461 HydrophobicContact CB-CB 4.04Å; C450-C461 WeakPolarHBondContact CB-SG 3.38Å; C452-C461 WeakPolarHBondContact CA-SG 3.2Å; C452-C461 HydrophobicContact CB-CB 3.89Å; C452-C461 WeakPolarHBondContact CB-SG 3.24Å; C452-C461 WeakPolarHBondContact SG-CA 3.38Å; C452-C461 WeakPolarHBondContact SG-CB 3.36Å; C452-C461 CovalentContact SG-SG 2.04Å; C452-C461 PolarHBondContact SG-SG 2.9Å; T456-C461 WeakPolarHBondContact OG1-CB 3.43Å; S457-C461 CarbonylContact O-C 3.58Å; S457-C461 VanDerWaalsContact O-C 3.29Å; S457-C461 WeakPolarHBondContact O-CA 3.37Å; C461-W473 WeakPolarHBondContact O-CZ2 3.02Å; C461-W473 PolarHBondContact O-NE1 2.95Å
462E96.2Very high96.3Very high65 Ų6542 Ų4230%0.30421%0.213SC..  trans-86.82.2-16870.5-87.6-141.700116.2R166 S457 G458 E459 D460R166-E462 IonicContact NH2-OE1 2.69Å; R166-E462 PolarHBondContact NH2-OE1 3.01Å; R166-E462 VanDerWaalsContact NH2-OE1 3.14Å; S457-E462 PolarHBondContact O-N 3.45Å; S457-E462 VanDerWaalsContact O-N 3.11Å; G458-E462 VanDerWaalsContact C-OE2 3.24Å; G458-E462 VanDerWaalsContact CA-OE2 3.26Å; G458-E462 WeakPolarHBondContact CA-OE2 3.47Å; E459-E462 PolarHBondContact N-OE2 3.11Å; D460-E462 VanDerWaalsContact C-N 3.29Å; D460-E462 WeakPolarHBondContact CA-OE2 3.39Å; D460-E462 HydrophobicContact CB-CB 4.49Å; D460-E462 PolarHBondContact N-OE2 3.03Å; D460-E462 PolarHBondContact O-N 2.67Å
463Y97.2Very high96.4Very high120 Ų12044.7 Ų44.747%0.47122%0.22SC..EExtended strand (participates in β ladder)trans-145.4171.6170.857.2-92.2000112.4T456 S457 G458 W473T456-Y463 CarbonylContact C-O 3.58Å; T456-Y463 VanDerWaalsContact CA-O 3.26Å; T456-Y463 WeakPolarHBondContact CA-O 3.06Å; S457-Y463 PolarHBondContact N-O 2.83Å; S457-Y463 WeakPolarHBondContact O-CD1 3.38Å; S457-Y463 PolarHBondContact O-N 3.03Å; S457-Y463 WeakPolarHBondContact OG-CE2 3.3Å; S457-Y463 PolarHBondContact OG-OH 3.35Å; G458-Y463 PolarHBondContact N-OH 2.86Å; Y463-W473 VanDerWaalsContact C-CD1 3.5Å
464C97.8Very high96.4Very high13 Ų1346.6 Ų46.69%0.08823%0.232CC..EExtended strand (participates in β ladder)trans-84.7145.2177-65.20000112.6Y468 M469 C484C464-Y468 WeakPolarHBondContact CB-O 3.4Å; C464-M469 HydrophobicContact CB-CG 4.16Å; C464-C484 WeakPolarHBondContact CA-SG 3.39Å; C464-C484 HydrophobicContact CB-CB 3.59Å; C464-C484 WeakPolarHBondContact CB-SG 3.2Å; C464-C484 WeakPolarHBondContact SG-CB 3.4Å; C464-C484 CovalentContact SG-SG 2.04Å; C464-C484 PolarHBondContact SG-SG 3.42Å
465K96.5Very high96.4Very high77 Ų7747.8 Ų47.834%0.33524%0.236SC..PPolyproline II helixtrans-58.4148171.7-70179.5-164-170.90110.3C452 H455 T456 G467 Y468C452-K465 PolarHBondContact O-NZ 3Å; H455-K465 WeakPolarHBondContact O-CB 2.75Å; H455-K465 WeakPolarHBondContact O-CG 3.37Å; H455-K465 PolarHBondContact O-N 2.04Å; T456-K465 WeakPolarHBondContact O-CE 3.41Å; K465-G467 PolarHBondContact O-N 2.67Å; K465-Y468 HydrophobicContact CB-CD2 3.97Å; K465-Y468 WeakPolarHBondContact O-CB 3.29Å; K465-Y468 PolarHBondContact O-N 2.77Å
466P94.8Very high96.4Very high99 Ų9944.1 Ų44.164%0.64322%0.219SC*.THydrogen-bonded Turntrans-49136.1172.3-28.536000112Y468P466-Y468 VanDerWaalsContact C-N 3.31Å; P466-Y468 WeakPolarHBondContact O-CD2 3.35Å; P466-Y468 PolarHBondContact O-N 2.69Å
467G95.1Very high96.2Very high2 Ų245.6 Ų45.62%0.02123%0.228CC..THydrogen-bonded Turntrans83-9.1-173.800000115.8K465 K486 C487 N494 C496K465-G467 PolarHBondContact O-N 2.67Å; G467-K486 WeakPolarHBondContact O-CA 3.47Å; G467-K486 WeakPolarHBondContact O-CG 3.49Å; G467-C487 PolarHBondContact O-N 3.48Å; G467-N494 VanDerWaalsContact CA-O 3.24Å; G467-N494 WeakPolarHBondContact CA-O 3.43Å; G467-C496 VanDerWaalsContact C-SG 3.57Å
468Y97.1Very high95.8Very high58 Ų5848.3 Ų48.323%0.22724%0.243CC..  trans-10835.8-178.6-64.8-98.4000114H455 C464 K465 P466 K485 K486H455-Y468 HydrophobicContact CB-CD1 3.44Å; H455-Y468 VanDerWaalsContact CB-CD1 3.44Å; H455-Y468 HydrophobicContact CB-CD2 4.19Å; H455-Y468 HydrophobicContact CB-CE1 3.87Å; H455-Y468 HydrophobicContact CB-CG 3.63Å; H455-Y468 AromaticContact CD2-CD1 3.7Å; H455-Y468 AromaticContact CD2-CE1 3.59Å; H455-Y468 AromaticContact CE1-CE1 3.55Å; H455-Y468 AromaticContact CE1-CZ 3.91Å; H455-Y468 AromaticContact CG-CD1 3.39Å; H455-Y468 AromaticContact CG-CE1 3.32Å; H455-Y468 AromaticContact CG-CZ 3.94Å; H455-Y468 AromaticContact ND1-CD1 3.87Å; H455-Y468 AromaticContact ND1-CE1 3.29Å; H455-Y468 VanDerWaalsContact ND1-CE1 3.29Å; H455-Y468 WeakPolarHBondContact ND1-CE1 3.39Å; H455-Y468 AromaticContact ND1-CZ 3.5Å; H455-Y468 AromaticContact NE2-CE1 3.73Å; C464-Y468 WeakPolarHBondContact CB-O 3.4Å; K465-Y468 HydrophobicContact CB-CD2 3.97Å; K465-Y468 WeakPolarHBondContact O-CB 3.29Å; K465-Y468 PolarHBondContact O-N 2.77Å; P466-Y468 VanDerWaalsContact C-N 3.31Å; P466-Y468 WeakPolarHBondContact O-CD2 3.35Å; P466-Y468 PolarHBondContact O-N 2.69Å; Y468-K485 CarbonylContact C-O 3.11Å; Y468-K485 VanDerWaalsContact CA-O 3.28Å; Y468-K485 WeakPolarHBondContact CA-O 3.28Å; Y468-K485 PolarHBondContact O-N 2.04Å; Y468-K486 HydrophobicContact CD1-CB 3.79Å; Y468-K486 HydrophobicContact CD1-CG 4.32Å; Y468-K486 HydrophobicContact CE1-CB 3.72Å; Y468-K486 HydrophobicContact CE1-CG 4.1Å
469M96.2Very high95.4Very high58 Ų5854.3 Ų54.329%0.28627%0.266SS..  trans-107.131.2-173.6-74-178.8-9700114.1C464 K485 C496 F498C464-M469 HydrophobicContact CB-CG 4.16Å; M469-K485 PolarHBondContact N-O 2.66Å; M469-C496 WeakPolarHBondContact CE-O 3.4Å; M469-F498 HydrophobicContact CB-CB 4.23Å; M469-F498 WeakPolarHBondContact O-CD2 3.26Å
470D96.4Very high95.3Very high6 Ų655 Ų553%0.03227%0.271CS..SBendtrans-78.3-23.2177.5-169.647.1000114K485 S510 G511 G512D470-K485 HydrophobicContact CB-CB 4.25Å; D470-K485 HydrophobicContact CB-CD 4.15Å; D470-K485 HydrophobicContact CB-CG 4.18Å; D470-K485 WeakPolarHBondContact CB-O 3.23Å; D470-K485 PolarHBondContact N-O 3.06Å; D470-K485 VanDerWaalsContact N-O 3.09Å; D470-K485 WeakPolarHBondContact OD2-CD 3.19Å; D470-K485 VanDerWaalsContact OD2-CE 3.24Å; D470-K485 WeakPolarHBondContact OD2-CE 3.47Å; D470-K485 IonicContact OD2-NZ 2.58Å; D470-K485 PolarHBondContact OD2-NZ 3.31Å; D470-S510 WeakPolarHBondContact OD1-CA 3.28Å; D470-S510 VanDerWaalsContact OD1-CB 3.3Å; D470-S510 WeakPolarHBondContact OD1-CB 3.41Å; D470-S510 PolarHBondContact OD1-OG 2.76Å; D470-S510 WeakPolarHBondContact OD2-CB 3.41Å; D470-S510 PolarHBondContact OD2-OG 3.35Å; D470-G511 PolarHBondContact O-N 3.21Å; D470-G511 PolarHBondContact OD1-N 3.41Å; D470-G512 PolarHBondContact OD1-N 2.92Å
471R95.2Very high95.2Very high62 Ų6255 Ų5523%0.23427%0.272CS..SBendtrans-127.2155.516875174.3176.2162.5-5108.9D480 V483 K485 Y503R471-D480 IonicContact CZ-OD2 2.72Å; R471-D480 IonicContact NH1-OD2 3.08Å; R471-D480 PolarHBondContact NH1-OD2 2.63Å; R471-D480 IonicContact NH2-OD1 2.67Å; R471-D480 IonicContact NH2-OD2 3.34Å; R471-V483 PolarHBondContact NE-O 3.45Å; R471-V483 VanDerWaalsContact NH2-N 3.11Å; R471-V483 PolarHBondContact NH2-O 3.09Å; R471-K485 HydrophobicContact CG-CB 4.04Å; R471-Y503 HydrophobicContact CB-CE2 3.81Å
472P95.9Very high95.1Very high52 Ų5256 Ų5634%0.33828%0.278SS..  trans-64152.4176.629.4-33.5000110.2F498 Y503P472-F498 HydrophobicContact CB-CE1 4.17Å; P472-F498 HydrophobicContact CB-CE2 4.47Å; P472-F498 HydrophobicContact CB-CZ 4.03Å; P472-F498 HydrophobicContact CG-CE2 4.48Å; P472-F498 HydrophobicContact CG-CZ 4.08Å; P472-Y503 HydrophobicContact CG-CD1 4.41Å; P472-Y503 HydrophobicContact CG-CE1 3.82Å
473W97.6Very high95.1Very high77 Ų7754.3 Ų54.329%0.29227%0.272SS..  trans-64.1141.9169.317996000110.2N434 C461 Y463 R475N434-W473 HydrophobicContact CB-CH2 4.04Å; N434-W473 HydrophobicContact CB-CZ2 3.67Å; C461-W473 WeakPolarHBondContact O-CZ2 3.02Å; C461-W473 PolarHBondContact O-NE1 2.95Å; Y463-W473 VanDerWaalsContact C-CD1 3.5Å; W473-R475 HydrophobicContact CH2-CB 4.17Å
474D96.2Very high95.1Very high89 Ų8948.7 Ų48.748%0.47625%0.25SC..  trans-148.7153.8168.8-168.210.4000109.3H436 N482H436-D474 PolarHBondContact CE1-O 3.45Å; H436-D474 VanDerWaalsContact CE1-O 3.26Å; H436-D474 PolarHBondContact NE2-O 2.69Å; D474-N482 HydrophobicContact CB-CB 4.17Å; D474-N482 WeakPolarHBondContact O-CB 3.24Å; D474-N482 PolarHBondContact OD2-ND2 3.04Å
475R96.7Very high95Very high38 Ų3852.2 Ų52.214%0.14326%0.264CS..  trans-66.2132.4-178.9-176.4-172174.4101.7-7.6110E168 N434 W473 N482E168-R475 VanDerWaalsContact CD-NH2 3.25Å; E168-R475 IonicContact OE1-CZ 3.03Å; E168-R475 IonicContact OE1-NH1 3.77Å; E168-R475 PolarHBondContact OE1-NH1 3.45Å; E168-R475 IonicContact OE1-NH2 3.09Å; E168-R475 PolarHBondContact OE1-NH2 3.22Å; E168-R475 IonicContact OE2-CZ 3.51Å; E168-R475 IonicContact OE2-NH2 3.85Å; E168-R475 PolarHBondContact OE2-NH2 3.17Å; N434-R475 HydrophobicContact CB-CG 3.98Å; N434-R475 WeakPolarHBondContact O-CG 3.3Å; N434-R475 PolarHBondContact OD1-NH1 3.18Å; W473-R475 HydrophobicContact CH2-CB 4.17Å; R475-N482 PolarHBondContact O-ND2 3.11Å
476A96.1Very high95Very high1 Ų152.8 Ų52.81%0.00827%0.266CS..  trans-59146.217600000112.1Q82 N434 G435 H436 A481Q82-A476 HydrophobicContact CB-CB 4Å; Q82-A476 HydrophobicContact CG-CB 4.13Å; Q82-A476 PolarHBondContact NE2-O 2.95Å; N434-A476 PolarHBondContact O-N 3.33Å; G435-A476 VanDerWaalsContact O-CB 3.23Å; G435-A476 WeakPolarHBondContact O-CB 3.36Å; H436-A476 PolarHBondContact CE1-N 3.01Å; H436-A476 VanDerWaalsContact CE1-N 3.33Å; H436-A476 PolarHBondContact NE2-N 3.27Å; A476-A481 VanDerWaalsContact CB-O 3.24Å; A476-A481 WeakPolarHBondContact CB-O 3.02Å
477T93.3Very high95.1Very high31 Ų3148.6 Ų48.619%0.1924%0.239CC..  trans-128.8171.5-178.165.60000111.1Q82 P292 Q479 D480Q82-T477 VanDerWaalsContact CB-O 3.25Å; Q82-T477 WeakPolarHBondContact CB-O 3.42Å; P292-T477 HydrophobicContact CB-CG2 4.43Å; T477-Q479 PolarHBondContact O-N 3.29Å; T477-Q479 VanDerWaalsContact O-N 3.15Å; T477-Q479 PolarHBondContact OG1-N 3.4Å; T477-D480 PolarHBondContact N-O 2.82Å; T477-D480 PolarHBondContact OG1-N 2.9Å; T477-D480 PolarHBondContact OG1-O 3.14Å
478T88.1Confident95.2Very high91 Ų9152.3 Ų52.356%0.55826%0.259SS*.SBendtrans-70.1-0.8172.8440000113.9
479Q88.4Confident95.2Very high146 Ų14649.9 Ų49.968%0.68225%0.25SC*.SBendtrans-117-44.7-178.4-66.880.714.900113.6T477T477-Q479 PolarHBondContact O-N 3.29Å; T477-Q479 VanDerWaalsContact O-N 3.15Å; T477-Q479 PolarHBondContact OG1-N 3.4Å
480D91.9Very high95.2Very high65 Ų6548.5 Ų48.535%0.34824%0.244SC..  trans-127.9131.7168.2-173.5-11.4000108.3R471 T477 N482R471-D480 IonicContact CZ-OD2 2.72Å; R471-D480 IonicContact NH1-OD2 3.08Å; R471-D480 PolarHBondContact NH1-OD2 2.63Å; R471-D480 IonicContact NH2-OD1 2.67Å; R471-D480 IonicContact NH2-OD2 3.34Å; T477-D480 PolarHBondContact N-O 2.82Å; T477-D480 PolarHBondContact OG1-N 2.9Å; T477-D480 PolarHBondContact OG1-O 3.14Å; D480-N482 PolarHBondContact O-N 3.41Å; D480-N482 PolarHBondContact OD1-N 3.25Å; D480-N482 PolarHBondContact OD2-OD1 2.76Å
481A94.7Very high95.2Very high5 Ų554 Ų544%0.04127%0.272CS..  trans-70-3.817300000113.3H436 A476 V483H436-A481 PolarHBondContact CE1-O 3.47Å; H436-A481 PolarHBondContact ND1-O 3.16Å; A476-A481 VanDerWaalsContact CB-O 3.24Å; A476-A481 WeakPolarHBondContact CB-O 3.02Å; A481-V483 HydrophobicContact CB-CG2 4.01Å; A481-V483 PolarHBondContact O-N 2.83Å; A481-V483 VanDerWaalsContact O-N 3.14Å
482N95.7Very high95.4Very high21 Ų2151.1 Ų51.111%0.11226%0.262CS..  trans51.637.5175.9-75.3-26.8000113.5D474 R475 D480 C484D474-N482 HydrophobicContact CB-CB 4.17Å; D474-N482 WeakPolarHBondContact O-CB 3.24Å; D474-N482 PolarHBondContact OD2-ND2 3.04Å; R475-N482 PolarHBondContact O-ND2 3.11Å; D480-N482 PolarHBondContact O-N 3.41Å; D480-N482 PolarHBondContact OD1-N 3.25Å; D480-N482 PolarHBondContact OD2-OD1 2.76Å; N482-C484 PolarHBondContact O-N 3.46Å
483V96.2Very high95.4Very high30 Ų3049.2 Ų49.218%0.18225%0.25CC..PPolyproline II helixtrans-53.6130.2179.2-174.70000111.8H454 R471 A481H454-V483 HydrophobicContact CB-CB 4.47Å; H454-V483 HydrophobicContact CB-CG1 4.37Å; H454-V483 HydrophobicContact CB-CG2 4.2Å; R471-V483 PolarHBondContact NE-O 3.45Å; R471-V483 VanDerWaalsContact NH2-N 3.11Å; R471-V483 PolarHBondContact NH2-O 3.09Å; A481-V483 HydrophobicContact CB-CG2 4.01Å; A481-V483 PolarHBondContact O-N 2.83Å; A481-V483 VanDerWaalsContact O-N 3.14Å
484C97.6Very high95.2Very high2 Ų251.1 Ų51.11%0.01427%0.265CS..PPolyproline II helixtrans-66.2129.3174-73.20000110.2H454 H455 C464 N482H454-C484 PolarHBondContact O-N 2.77Å; H455-C484 HydrophobicContact CB-CB 4.03Å; H455-C484 PolarHBondContact CD2-O 3.17Å; H455-C484 WeakPolarHBondContact O-CB 3.04Å; C464-C484 WeakPolarHBondContact CA-SG 3.39Å; C464-C484 HydrophobicContact CB-CB 3.59Å; C464-C484 WeakPolarHBondContact CB-SG 3.2Å; C464-C484 WeakPolarHBondContact SG-CB 3.4Å; C464-C484 CovalentContact SG-SG 2.04Å; C464-C484 PolarHBondContact SG-SG 3.42Å; N482-C484 PolarHBondContact O-N 3.46Å
485K95.8Very high95.1Very high86 Ų8651.8 Ų51.837%0.37427%0.266SS..PPolyproline II helixtrans-101.9126.8-166.2-175.9-173173.4-151.40111.1Y468 M469 D470 R471 C487 I509Y468-K485 CarbonylContact C-O 3.11Å; Y468-K485 VanDerWaalsContact CA-O 3.28Å; Y468-K485 WeakPolarHBondContact CA-O 3.28Å; Y468-K485 PolarHBondContact O-N 2.04Å; M469-K485 PolarHBondContact N-O 2.66Å; D470-K485 HydrophobicContact CB-CB 4.25Å; D470-K485 HydrophobicContact CB-CD 4.15Å; D470-K485 HydrophobicContact CB-CG 4.18Å; D470-K485 WeakPolarHBondContact CB-O 3.23Å; D470-K485 PolarHBondContact N-O 3.06Å; D470-K485 VanDerWaalsContact N-O 3.09Å; D470-K485 WeakPolarHBondContact OD2-CD 3.19Å; D470-K485 VanDerWaalsContact OD2-CE 3.24Å; D470-K485 WeakPolarHBondContact OD2-CE 3.47Å; D470-K485 IonicContact OD2-NZ 2.58Å; D470-K485 PolarHBondContact OD2-NZ 3.31Å; R471-K485 HydrophobicContact CG-CB 4.04Å; K485-C487 PolarHBondContact O-N 3.36Å; K485-I509 PolarHBondContact NZ-O 3.04Å
486K96.7Very high95.1Very high90 Ų9050.5 Ų50.539%0.39126%0.262SS..PPolyproline II helixtrans-58.4134.8177.6-159.5-179.1178.9-179.70110.7G467 Y468 N494G467-K486 WeakPolarHBondContact O-CA 3.47Å; G467-K486 WeakPolarHBondContact O-CG 3.49Å; Y468-K486 HydrophobicContact CD1-CB 3.79Å; Y468-K486 HydrophobicContact CD1-CG 4.32Å; Y468-K486 HydrophobicContact CE1-CB 3.72Å; Y468-K486 HydrophobicContact CE1-CG 4.1Å; K486-N494 PolarHBondContact NZ-OD1 3.41Å
487C96.8Very high95.1Very high10 Ų1057 Ų577%0.06829%0.287CS..PPolyproline II helixtrans-66.4137.2171.4-670000111.4G467 K485 C489 C496G467-C487 PolarHBondContact O-N 3.48Å; K485-C487 PolarHBondContact O-N 3.36Å; C487-C489 PolarHBondContact O-N 3.23Å; C487-C496 HydrophobicContact CB-CB 3.51Å; C487-C496 WeakPolarHBondContact CB-SG 3.27Å; C487-C496 WeakPolarHBondContact SG-CB 3.24Å; C487-C496 CovalentContact SG-SG 2.03Å; C487-C496 PolarHBondContact SG-SG 3.44Å
488D96.6Very high95.3Very high81 Ų8158.4 Ų58.443%0.43329%0.29SS..  trans-81.8100.1169.1169.239000110.2N490 C514 N525D488-N490 PolarHBondContact OD1-N 3.29Å; D488-N490 VanDerWaalsContact OD1-N 3.13Å; D488-N490 PolarHBondContact OD1-ND2 3.12Å; D488-C514 PolarHBondContact O-SG 3.4Å; D488-C514 VanDerWaalsContact O-SG 3.33Å; D488-N525 WeakPolarHBondContact O-CA 3.43Å; D488-N525 VanDerWaalsContact O-CB 3.29Å; D488-N525 WeakPolarHBondContact O-CB 3.01Å; D488-N525 PolarHBondContact O-ND2 3.42Å; D488-N525 VanDerWaalsContact O-ND2 3.14Å; D488-N525 PolarHBondContact OD2-ND2 3.01Å
489C97.7Very high95.7Very high6 Ų655 Ų554%0.04127%0.27CS..  trans-112.119.3174.7-53.80000112.2C487 L491 H492 S493 C514 N525C487-C489 PolarHBondContact O-N 3.23Å; C489-L491 PolarHBondContact O-N 3.29Å; C489-H492 PolarHBondContact O-N 2.95Å; C489-S493 WeakPolarHBondContact CB-O 3.48Å; C489-C514 WeakPolarHBondContact CA-SG 3.49Å; C489-C514 HydrophobicContact CB-CB 3.76Å; C489-C514 WeakPolarHBondContact CB-SG 3.46Å; C489-C514 WeakPolarHBondContact SG-CB 3.16Å; C489-C514 CovalentContact SG-SG 2.03Å; C489-C514 PolarHBondContact SG-SG 3.09Å; C489-N525 CarbonylContact C-O 3.49Å; C489-N525 VanDerWaalsContact C-O 3.25Å; C489-N525 WeakPolarHBondContact CA-O 3Å
490N96.6Very high96Very high30 Ų3052.5 Ų52.516%0.1626%0.261CS..THydrogen-bonded Turntrans47.331.2-175.4-68.1-87.6000113.8D488 H492 N525 I541 S542D488-N490 PolarHBondContact OD1-N 3.29Å; D488-N490 VanDerWaalsContact OD1-N 3.13Å; D488-N490 PolarHBondContact OD1-ND2 3.12Å; N490-H492 PolarHBondContact O-CD2 3.42Å; N490-H492 PolarHBondContact O-N 2.79Å; N490-H492 PolarHBondContact O-NE2 3.11Å; N490-N525 PolarHBondContact ND2-O 3.35Å; N490-I541 HydrophobicContact CB-CG1 4.2Å; N490-I541 HydrophobicContact CB-CG2 4.39Å; N490-I541 WeakPolarHBondContact OD1-CG2 3.42Å; N490-S542 WeakPolarHBondContact O-CA 3.44Å; N490-S542 WeakPolarHBondContact O-CB 3.12Å
491L96.3Very high96.1Very high121 Ų12152.8 Ų52.863%0.63427%0.269SS*.THydrogen-bonded Turntrans62.89.6-174.3-50.6177.8000116.4C489C489-L491 PolarHBondContact O-N 3.29Å
492H97.6Very high96.1Very high2 Ų254.8 Ų54.81%0.00928%0.279CS..SBendtrans-91.6-0.4171.4-40.5-86000113.4C489 N490 Q518 H519 T521 C526 I541 H543C489-H492 PolarHBondContact O-N 2.95Å; N490-H492 PolarHBondContact O-CD2 3.42Å; N490-H492 PolarHBondContact O-N 2.79Å; N490-H492 PolarHBondContact O-NE2 3.11Å; H492-Q518 WeakPolarHBondContact O-CB 3.43Å; H492-Q518 PolarHBondContact O-N 2.69Å; H492-H519 HydrophobicContact CB-CB 4.37Å; H492-H519 AromaticContact CG-ND1 3.71Å; H492-H519 WeakPolarHBondContact ND1-CB 3.3Å; H492-H519 AromaticContact ND1-CG 3.57Å; H492-H519 AromaticContact ND1-ND1 3.06Å; H492-H519 PolarHBondContact ND1-ND1 3.05Å; H492-T521 HydrophobicContact CB-CG2 4.38Å; H492-T521 VanDerWaalsContact CB-OG1 3.28Å; H492-T521 WeakPolarHBondContact CB-OG1 3.27Å; H492-C526 HydrophobicContact CB-CB 3.78Å; H492-C526 PolarHBondContact CD2-O 3.36Å; H492-I541 PolarHBondContact CE1-O 2.89Å; H492-I541 PolarHBondContact NE2-O 2.87Å; H492-H543 PolarHBondContact CE1-O 3.37Å
493S96.5Very high96Very high12 Ų1255.5 Ų55.58%0.08428%0.28CS..  trans-152.1153.4165.7-1740000111.3C489 E495 E515C489-S493 WeakPolarHBondContact CB-O 3.48Å; S493-E495 PolarHBondContact OG-N 3.45Å; S493-E495 PolarHBondContact OG-O 2.79Å; S493-E515 VanDerWaalsContact CB-O 3.27Å; S493-E515 WeakPolarHBondContact CB-O 3.4Å; S493-E515 PolarHBondContact OG-O 2.73Å
494N94.2Very high95.8Very high116 Ų11658.3 Ų58.362%0.6229%0.293SS*.SBendtrans-106.2-1.5166.5-72.4-57.1000112.2G467 K486G467-N494 VanDerWaalsContact CA-O 3.24Å; G467-N494 WeakPolarHBondContact CA-O 3.43Å; K486-N494 PolarHBondContact NZ-OD1 3.41Å
495E94.6Very high95.6Very high104 Ų10464.9 Ų64.949%0.48633%0.327SS..  trans-110.1138.1-177.2-63.6-175.7153.700111S493 C514 E515 N516S493-E495 PolarHBondContact OG-N 3.45Å; S493-E495 PolarHBondContact OG-O 2.79Å; E495-C514 WeakPolarHBondContact O-CA 3.24Å; E495-E515 PolarHBondContact O-N 2.96Å; E495-N516 PolarHBondContact OE2-ND2 3.35Å
496C96.1Very high95.4Very high11 Ų1162.2 Ų62.27%0.07432%0.32CS..EExtended strand (participates in β ladder)trans-156.3160.2175.865.70000110.8G467 M469 C487 I513G467-C496 VanDerWaalsContact C-SG 3.57Å; M469-C496 WeakPolarHBondContact CE-O 3.4Å; C487-C496 HydrophobicContact CB-CB 3.51Å; C487-C496 WeakPolarHBondContact CB-SG 3.27Å; C487-C496 WeakPolarHBondContact SG-CB 3.24Å; C487-C496 CovalentContact SG-SG 2.03Å; C487-C496 PolarHBondContact SG-SG 3.44Å; C496-I513 CarbonylContact C-O 3.31Å; C496-I513 WeakPolarHBondContact CA-O 3.4Å; C496-I513 WeakPolarHBondContact CB-O 3.45Å
497R96.4Very high95.2Very high137 Ų13764.7 Ų64.752%0.51734%0.338SS..EExtended strand (participates in β ladder)trans-117.6156.9166.759.8172.6161.2137.30111.1I513 E515R497-I513 HydrophobicContact CG-CB 4.29Å; R497-I513 PolarHBondContact N-O 2.98Å; R497-I513 PolarHBondContact O-N 2.94Å; R497-E515 HydrophobicContact CG-CG 4.38Å; R497-E515 IonicContact CZ-OE1 3.34Å; R497-E515 IonicContact NE-OE1 2.66Å; R497-E515 PolarHBondContact NE-OE1 3.28Å; R497-E515 IonicContact NH2-OE1 3.15Å; R497-E515 PolarHBondContact NH2-OE1 3.19Å; R497-E515 VanDerWaalsContact NH2-OE1 3.08Å
498F96.5Very high94.9Very high60 Ų6072.6 Ų72.626%0.26337%0.366SS..EExtended strand (participates in β ladder)trans-80.8138.7171.5180-110.9000111.6M469 P472 N500 Y503M469-F498 HydrophobicContact CB-CB 4.23Å; M469-F498 WeakPolarHBondContact O-CD2 3.26Å; P472-F498 HydrophobicContact CB-CE1 4.17Å; P472-F498 HydrophobicContact CB-CE2 4.47Å; P472-F498 HydrophobicContact CB-CZ 4.03Å; P472-F498 HydrophobicContact CG-CE2 4.48Å; P472-F498 HydrophobicContact CG-CZ 4.08Å; F498-N500 HydrophobicContact CE1-CB 3.81Å; F498-N500 HydrophobicContact CZ-CB 4.38Å; F498-Y503 HydrophobicContact CE2-CD1 4.22Å; F498-Y503 AromaticContact CE2-CD2 3.9Å; F498-Y503 HydrophobicContact CE2-CD2 3.9Å; F498-Y503 AromaticContact CE2-CG 3.66Å; F498-Y503 HydrophobicContact CE2-CG 3.66Å; F498-Y503 AromaticContact CZ-CD1 3.81Å; F498-Y503 HydrophobicContact CZ-CD1 3.81Å; F498-Y503 HydrophobicContact CZ-CD2 4.33Å; F498-Y503 AromaticContact CZ-CG 3.66Å; F498-Y503 HydrophobicContact CZ-CG 3.66Å
499S96.7Very high94.6Very high20 Ų2074.1 Ų74.114%0.1437%0.373CS..  trans-122.2110.2169.7177.10000110.7S501 L502 Y503 G511S499-S501 VanDerWaalsContact C-N 3.29Å; S499-S501 PolarHBondContact O-N 3.3Å; S499-S501 PolarHBondContact OG-OG 2.03Å; S499-L502 PolarHBondContact O-N 2.89Å; S499-Y503 PolarHBondContact O-N 3.14Å; S499-G511 WeakPolarHBondContact CB-O 2.96Å; S499-G511 PolarHBondContact N-O 3.44Å
500N94.6Very high94.5Very high93 Ų9375 Ų7550%0.49738%0.379SS..Hα-helixtrans-63.2-33.5-179.3-171.644.7000112.7F498 Y503 L504F498-N500 HydrophobicContact CE1-CB 3.81Å; F498-N500 HydrophobicContact CZ-CB 4.38Å; N500-Y503 PolarHBondContact O-N 3.45Å; N500-L504 WeakPolarHBondContact O-CB 3.31Å; N500-L504 VanDerWaalsContact O-CG 3.31Å; N500-L504 WeakPolarHBondContact O-CG 3.5Å; N500-L504 PolarHBondContact O-N 2.57Å
501S94.3Very high94.4Very high72 Ų7273.5 Ų73.550%0.50337%0.371SS..Hα-helixtrans-66.6-43.6176.954.70000111.6S499 L504 L505S499-S501 VanDerWaalsContact C-N 3.29Å; S499-S501 PolarHBondContact O-N 3.3Å; S499-S501 PolarHBondContact OG-OG 2.03Å; S501-L504 PolarHBondContact O-N 2.99Å; S501-L505 WeakPolarHBondContact O-CB 3.23Å; S501-L505 VanDerWaalsContact O-CG 3.23Å; S501-L505 WeakPolarHBondContact O-CG 3.35Å; S501-L505 PolarHBondContact O-N 3.42Å
502L93.8Very high94.4Very high47 Ų4768 Ų6825%0.24634%0.343CS..Hα-helixtrans-68.8-33.5175.1-63.3-179.5000112.4S499 S506 I513 R524S499-L502 PolarHBondContact O-N 2.89Å; L502-S506 VanDerWaalsContact O-CB 3.27Å; L502-S506 WeakPolarHBondContact O-CB 3.43Å; L502-S506 PolarHBondContact O-N 2.92Å; L502-S506 PolarHBondContact O-OG 2.95Å; L502-I513 HydrophobicContact CD1-CD1 3.67Å; L502-I513 HydrophobicContact CD1-CG1 3.59Å; L502-R524 HydrophobicContact CD1-CG 4.5Å
503Y95.1Very high94.3Very high35 Ų3569.2 Ų69.214%0.13735%0.35CS..Hα-helixtrans-63.2-46.1172.8-170.4-118000111.6R471 P472 F498 S499 N500 S506 R508R471-Y503 HydrophobicContact CB-CE2 3.81Å; P472-Y503 HydrophobicContact CG-CD1 4.41Å; P472-Y503 HydrophobicContact CG-CE1 3.82Å; F498-Y503 HydrophobicContact CE2-CD1 4.22Å; F498-Y503 AromaticContact CE2-CD2 3.9Å; F498-Y503 HydrophobicContact CE2-CD2 3.9Å; F498-Y503 AromaticContact CE2-CG 3.66Å; F498-Y503 HydrophobicContact CE2-CG 3.66Å; F498-Y503 AromaticContact CZ-CD1 3.81Å; F498-Y503 HydrophobicContact CZ-CD1 3.81Å; F498-Y503 HydrophobicContact CZ-CD2 4.33Å; F498-Y503 AromaticContact CZ-CG 3.66Å; F498-Y503 HydrophobicContact CZ-CG 3.66Å; S499-Y503 PolarHBondContact O-N 3.14Å; N500-Y503 PolarHBondContact O-N 3.45Å; Y503-S506 PolarHBondContact O-N 2.78Å; Y503-S506 PolarHBondContact O-OG 2.86Å; Y503-R508 HydrophobicContact CD1-CB 4.3Å; Y503-R508 HydrophobicContact CD1-CG 4.27Å; Y503-R508 HydrophobicContact CE1-CB 3.73Å; Y503-R508 HydrophobicContact CE1-CG 3.92Å; Y503-R508 HydrophobicContact CE2-CB 4.16Å; Y503-R508 VanDerWaalsContact CE2-O 3.23Å; Y503-R508 WeakPolarHBondContact CE2-O 3.03Å; Y503-R508 WeakPolarHBondContact O-CA 3.32Å; Y503-R508 PolarHBondContact O-N 2.82Å; Y503-R508 PolarHBondContact OH-O 2.83Å
504L92.3Very high94.4Very high89 Ų8969.1 Ų69.147%0.46635%0.348SS..Hα-helixtrans-67.2-43.8177-68.6172.3000112.1N500 S501 S506 N507N500-L504 WeakPolarHBondContact O-CB 3.31Å; N500-L504 VanDerWaalsContact O-CG 3.31Å; N500-L504 WeakPolarHBondContact O-CG 3.5Å; N500-L504 PolarHBondContact O-N 2.57Å; S501-L504 PolarHBondContact O-N 2.99Å; L504-S506 VanDerWaalsContact C-N 3.27Å; L504-S506 PolarHBondContact O-N 3.31Å; L504-N507 PolarHBondContact O-N 2.91Å; L504-N507 VanDerWaalsContact O-N 3.11Å
505L92.8Very high94.5Very high140 Ų14066.7 Ų66.773%0.73333%0.334SS*.Hα-helixtrans-64.7-27.4177.2-72.8168.4000113.3S501 N507S501-L505 WeakPolarHBondContact O-CB 3.23Å; S501-L505 VanDerWaalsContact O-CG 3.23Å; S501-L505 WeakPolarHBondContact O-CG 3.35Å; S501-L505 PolarHBondContact O-N 3.42Å; L505-N507 VanDerWaalsContact C-N 3.26Å; L505-N507 PolarHBondContact O-N 2.87Å
506S91.1Very high94.6Very high31 Ų3166.8 Ų66.822%0.21734%0.337CS..THydrogen-bonded Turntrans-86.818.8173.863.70000113.7L502 Y503 L504 R508 I509 S510L502-S506 VanDerWaalsContact O-CB 3.27Å; L502-S506 WeakPolarHBondContact O-CB 3.43Å; L502-S506 PolarHBondContact O-N 2.92Å; L502-S506 PolarHBondContact O-OG 2.95Å; Y503-S506 PolarHBondContact O-N 2.78Å; Y503-S506 PolarHBondContact O-OG 2.86Å; L504-S506 VanDerWaalsContact C-N 3.27Å; L504-S506 PolarHBondContact O-N 3.31Å; S506-R508 PolarHBondContact O-N 3.03Å; S506-I509 VanDerWaalsContact O-CB 3.28Å; S506-I509 WeakPolarHBondContact O-CB 3.08Å; S506-I509 WeakPolarHBondContact O-CD1 3.14Å; S506-I509 WeakPolarHBondContact O-CG1 3.41Å; S506-I509 PolarHBondContact O-N 2.94Å; S506-I509 PolarHBondContact OG-N 3.4Å; S506-S510 PolarHBondContact OG-N 3.29Å; S506-S510 PolarHBondContact OG-O 3.36Å
507N91.9Very high94.7Very high142 Ų14268 Ų6876%0.75935%0.345SS*.THydrogen-bonded Turntrans54.337.6-174.8-67.9-32.6000113.6L504 L505L504-N507 PolarHBondContact O-N 2.91Å; L504-N507 VanDerWaalsContact O-N 3.11Å; L505-N507 VanDerWaalsContact C-N 3.26Å; L505-N507 PolarHBondContact O-N 2.87Å
508R90.6Very high94.7Very high175 Ų17567 Ų6766%0.6635%0.347SS*.THydrogen-bonded Turntrans66.733.2-178.5-52.1-179.4-177.5-168.3-0.5114.4Y503 S506Y503-R508 HydrophobicContact CD1-CB 4.3Å; Y503-R508 HydrophobicContact CD1-CG 4.27Å; Y503-R508 HydrophobicContact CE1-CB 3.73Å; Y503-R508 HydrophobicContact CE1-CG 3.92Å; Y503-R508 HydrophobicContact CE2-CB 4.16Å; Y503-R508 VanDerWaalsContact CE2-O 3.23Å; Y503-R508 WeakPolarHBondContact CE2-O 3.03Å; Y503-R508 WeakPolarHBondContact O-CA 3.32Å; Y503-R508 PolarHBondContact O-N 2.82Å; Y503-R508 PolarHBondContact OH-O 2.83Å; S506-R508 PolarHBondContact O-N 3.03Å
509I91.2Very high94.7Very high114 Ų11466.8 Ų66.859%0.58535%0.346SS*.SBendtrans-100-41-179-62.2172.2000112.9K485 S506K485-I509 PolarHBondContact NZ-O 3.04Å; S506-I509 VanDerWaalsContact O-CB 3.28Å; S506-I509 WeakPolarHBondContact O-CB 3.08Å; S506-I509 WeakPolarHBondContact O-CD1 3.14Å; S506-I509 WeakPolarHBondContact O-CG1 3.41Å; S506-I509 PolarHBondContact O-N 2.94Å; S506-I509 PolarHBondContact OG-N 3.4Å
510S94.7Very high94.8Very high23 Ų2369.2 Ų69.216%0.16136%0.358CS..  trans-158.7115.9-175.4167.50000112.4D470 S506 R524D470-S510 WeakPolarHBondContact OD1-CA 3.28Å; D470-S510 VanDerWaalsContact OD1-CB 3.3Å; D470-S510 WeakPolarHBondContact OD1-CB 3.41Å; D470-S510 PolarHBondContact OD1-OG 2.76Å; D470-S510 WeakPolarHBondContact OD2-CB 3.41Å; D470-S510 PolarHBondContact OD2-OG 3.35Å; S506-S510 PolarHBondContact OG-N 3.29Å; S506-S510 PolarHBondContact OG-O 3.36Å; S510-R524 VanDerWaalsContact C-NH2 3.34Å; S510-R524 PolarHBondContact O-NH2 3.46Å; S510-R524 PolarHBondContact OG-NH2 2.95Å
511G94.9Very high94.9Very high0 Ų065.1 Ų65.10%034%0.336CS..  trans-108.4-4.9174.500000114.6D470 S499D470-G511 PolarHBondContact O-N 3.21Å; D470-G511 PolarHBondContact OD1-N 3.41Å; S499-G511 WeakPolarHBondContact CB-O 2.96Å; S499-G511 PolarHBondContact N-O 3.44Å
512G96.1Very high95Very high4 Ų465.3 Ų65.34%0.04133%0.331CS..EExtended strand (participates in β ladder)trans-64.3136.6-175.800000113D470 R524D470-G512 PolarHBondContact OD1-N 2.92Å; G512-R524 VanDerWaalsContact O-CZ 3.28Å; G512-R524 PolarHBondContact O-NE 2.91Å; G512-R524 PolarHBondContact O-NH2 3.38Å
513I96.9Very high95Very high29 Ų2964.5 Ų64.515%0.14933%0.334CS..EExtended strand (participates in β ladder)trans-120.6124.3166.4-55.9177.6000106.9C496 R497 L502 R524C496-I513 CarbonylContact C-O 3.31Å; C496-I513 WeakPolarHBondContact CA-O 3.4Å; C496-I513 WeakPolarHBondContact CB-O 3.45Å; R497-I513 HydrophobicContact CG-CB 4.29Å; R497-I513 PolarHBondContact N-O 2.98Å; R497-I513 PolarHBondContact O-N 2.94Å; L502-I513 HydrophobicContact CD1-CD1 3.67Å; L502-I513 HydrophobicContact CD1-CG1 3.59Å; I513-R524 HydrophobicContact CG1-CG 4.28Å; I513-R524 HydrophobicContact CG2-CG 4.43Å
514C97.8Very high95Very high9 Ų966.3 Ų66.36%0.06134%0.34CS..EExtended strand (participates in β ladder)trans-76.4137.7177.4-56.40000110.8D488 C489 E495 R524D488-C514 PolarHBondContact O-SG 3.4Å; D488-C514 VanDerWaalsContact O-SG 3.33Å; C489-C514 WeakPolarHBondContact CA-SG 3.49Å; C489-C514 HydrophobicContact CB-CB 3.76Å; C489-C514 WeakPolarHBondContact CB-SG 3.46Å; C489-C514 WeakPolarHBondContact SG-CB 3.16Å; C489-C514 CovalentContact SG-SG 2.03Å; C489-C514 PolarHBondContact SG-SG 3.09Å; E495-C514 WeakPolarHBondContact O-CA 3.24Å; C514-R524 VanDerWaalsContact CB-O 3.28Å; C514-R524 WeakPolarHBondContact CB-O 3.01Å; C514-R524 PolarHBondContact N-O 3.44Å; C514-R524 PolarHBondContact SG-O 3.28Å; C514-R524 VanDerWaalsContact SG-O 3.4Å
515E96.8Very high95.2Very high66 Ų6663.6 Ų63.631%0.30833%0.326SS..  trans-110.2160.6175.6-59.9-59.315200109S493 E495 R497 C517S493-E515 VanDerWaalsContact CB-O 3.27Å; S493-E515 WeakPolarHBondContact CB-O 3.4Å; S493-E515 PolarHBondContact OG-O 2.73Å; E495-E515 PolarHBondContact O-N 2.96Å; R497-E515 HydrophobicContact CG-CG 4.38Å; R497-E515 IonicContact CZ-OE1 3.34Å; R497-E515 IonicContact NE-OE1 2.66Å; R497-E515 PolarHBondContact NE-OE1 3.28Å; R497-E515 IonicContact NH2-OE1 3.15Å; R497-E515 PolarHBondContact NH2-OE1 3.19Å; R497-E515 VanDerWaalsContact NH2-OE1 3.08Å; E515-C517 VanDerWaalsContact C-N 3.34Å; E515-C517 PolarHBondContact O-N 3.32Å
516N96Very high95.4Very high106 Ų10656.9 Ų56.957%0.56729%0.291SS*.SBendtrans5244.6175.5-61.2-33.9000114.5E495 Q518E495-N516 PolarHBondContact OE2-ND2 3.35Å; N516-Q518 PolarHBondContact O-N 3.41Å; N516-Q518 VanDerWaalsContact O-N 3.12Å
517C97.4Very high95.6Very high36 Ų3659.2 Ų59.224%0.24330%0.299CS..  trans-56.3114.7177-67.70000111.7E515 T521 C526E515-C517 VanDerWaalsContact C-N 3.34Å; E515-C517 PolarHBondContact O-N 3.32Å; C517-T521 WeakPolarHBondContact CB-O 3.14Å; C517-C526 VanDerWaalsContact CA-SG 3.57Å; C517-C526 HydrophobicContact CB-CB 3.79Å; C517-C526 WeakPolarHBondContact CB-SG 3.48Å; C517-C526 VanDerWaalsContact SG-CA 3.51Å; C517-C526 WeakPolarHBondContact SG-CB 3.49Å; C517-C526 CovalentContact SG-SG 2.04Å; C517-C526 PolarHBondContact SG-SG 2.94Å
518Q97.1Very high95.8Very high116 Ų11657.1 Ų57.154%0.54228%0.284SS..  trans-81.7-169.3177.7-60.7-62.6-16.800111.4H492 N516 N520 T521H492-Q518 WeakPolarHBondContact O-CB 3.43Å; H492-Q518 PolarHBondContact O-N 2.69Å; N516-Q518 PolarHBondContact O-N 3.41Å; N516-Q518 VanDerWaalsContact O-N 3.12Å; Q518-N520 PolarHBondContact O-N 3.4Å; Q518-T521 PolarHBondContact O-N 3.29Å; Q518-T521 PolarHBondContact O-OG1 3.1Å
519H97.6Very high96.1Very high56 Ų5649 Ų4926%0.25925%0.254SS..THydrogen-bonded Turntrans61.424.9166-52.7155.9000113.7H492 T521 E544H492-H519 HydrophobicContact CB-CB 4.37Å; H492-H519 AromaticContact CG-ND1 3.71Å; H492-H519 WeakPolarHBondContact ND1-CB 3.3Å; H492-H519 AromaticContact ND1-CG 3.57Å; H492-H519 AromaticContact ND1-ND1 3.06Å; H492-H519 PolarHBondContact ND1-ND1 3.05Å; H519-T521 HydrophobicContact CB-CG2 4.34Å; H519-T521 PolarHBondContact O-N 2.88Å; H519-E544 WeakPolarHBondContact CB-O 3.49Å
520N97Very high96.3Very high71 Ų7144.6 Ų44.638%0.3823%0.234SC..THydrogen-bonded Turntrans55.432.9-172.6-55.4-65.6000114Q518 A530 Y533 C547Q518-N520 PolarHBondContact O-N 3.4Å; N520-A530 WeakPolarHBondContact O-CB 3.29Å; N520-A530 PolarHBondContact O-N 3.15Å; N520-Y533 HydrophobicContact CB-CD1 3.74Å; N520-Y533 HydrophobicContact CB-CD2 3.83Å; N520-Y533 HydrophobicContact CB-CE1 3.79Å; N520-Y533 HydrophobicContact CB-CE2 3.86Å; N520-Y533 HydrophobicContact CB-CG 3.78Å; N520-Y533 VanDerWaalsContact CG-CE1 3.44Å; N520-Y533 WeakPolarHBondContact ND2-CE1 3.3Å; N520-Y533 WeakPolarHBondContact OD1-CE2 3.49Å; N520-Y533 VanDerWaalsContact OD1-CZ 3.26Å; N520-Y533 PolarHBondContact OD1-OH 2.9Å; N520-C547 HydrophobicContact CB-CB 4.14Å
521T97.6Very high96.3Very high7 Ų750.7 Ų50.74%0.04326%0.26CS..EExtended strand (participates in β ladder)trans-101.8160.7177.663.40000112.8H492 C517 Q518 H519 C526 Q528 V546H492-T521 HydrophobicContact CB-CG2 4.38Å; H492-T521 VanDerWaalsContact CB-OG1 3.28Å; H492-T521 WeakPolarHBondContact CB-OG1 3.27Å; C517-T521 WeakPolarHBondContact CB-O 3.14Å; Q518-T521 PolarHBondContact O-N 3.29Å; Q518-T521 PolarHBondContact O-OG1 3.1Å; H519-T521 HydrophobicContact CB-CG2 4.34Å; H519-T521 PolarHBondContact O-N 2.88Å; T521-C526 WeakPolarHBondContact OG1-CB 3.3Å; T521-Q528 CarbonylContact C-O 3.6Å; T521-Q528 WeakPolarHBondContact CA-O 3.42Å; T521-V546 HydrophobicContact CG2-CG1 4.05Å
522I96.3Very high96.3Very high76 Ų7651.6 Ų51.639%0.3927%0.27SS..EExtended strand (participates in β ladder)trans-151.2170.8-177.5-158.5165.2000111.7C526 H527 Q528 C529I522-C526 CarbonylContact O-C 3.54Å; I522-H527 PolarHBondContact O-N 3.37Å; I522-H527 VanDerWaalsContact O-N 3.1Å; I522-Q528 HydrophobicContact CG2-CB 3.94Å; I522-Q528 PolarHBondContact N-O 3.18Å; I522-Q528 PolarHBondContact O-N 2.97Å; I522-Q528 VanDerWaalsContact O-N 3.14Å; I522-C529 WeakPolarHBondContact CG2-O 3.1Å
523G94.6Very high96.3Very high30 Ų3054.4 Ų54.431%0.30928%0.28SS..THydrogen-bonded Turntrans86.8167.918000000112.8N525 C526G523-N525 VanDerWaalsContact C-N 3.28Å; G523-N525 PolarHBondContact O-N 2.89Å; G523-C526 PolarHBondContact O-N 3.43Å
524R95Very high96.3Very high72 Ų7255.5 Ų55.527%0.27228%0.282SS..THydrogen-bonded Turntrans-41.9-46.3-169.3-174.8-167.2167.8-179.6-5.3115.8L502 S510 G512 I513 C514L502-R524 HydrophobicContact CD1-CG 4.5Å; S510-R524 VanDerWaalsContact C-NH2 3.34Å; S510-R524 PolarHBondContact O-NH2 3.46Å; S510-R524 PolarHBondContact OG-NH2 2.95Å; G512-R524 VanDerWaalsContact O-CZ 3.28Å; G512-R524 PolarHBondContact O-NE 2.91Å; G512-R524 PolarHBondContact O-NH2 3.38Å; I513-R524 HydrophobicContact CG1-CG 4.28Å; I513-R524 HydrophobicContact CG2-CG 4.43Å; C514-R524 VanDerWaalsContact CB-O 3.28Å; C514-R524 WeakPolarHBondContact CB-O 3.01Å; C514-R524 PolarHBondContact N-O 3.44Å; C514-R524 PolarHBondContact SG-O 3.28Å; C514-R524 VanDerWaalsContact SG-O 3.4Å
525N96.2Very high96.1Very high32 Ų3256.5 Ų56.517%0.17129%0.285CS..THydrogen-bonded Turntrans-107.718.3-177-6354.4000112.7D488 C489 N490 G523 H527D488-N525 WeakPolarHBondContact O-CA 3.43Å; D488-N525 VanDerWaalsContact O-CB 3.29Å; D488-N525 WeakPolarHBondContact O-CB 3.01Å; D488-N525 PolarHBondContact O-ND2 3.42Å; D488-N525 VanDerWaalsContact O-ND2 3.14Å; D488-N525 PolarHBondContact OD2-ND2 3.01Å; C489-N525 CarbonylContact C-O 3.49Å; C489-N525 VanDerWaalsContact C-O 3.25Å; C489-N525 WeakPolarHBondContact CA-O 3Å; N490-N525 PolarHBondContact ND2-O 3.35Å; G523-N525 VanDerWaalsContact C-N 3.28Å; G523-N525 PolarHBondContact O-N 2.89Å; N525-H527 HydrophobicContact CB-CB 4.36Å; N525-H527 PolarHBondContact O-N 3.32Å
526C97.5Very high96Very high0 Ų054.4 Ų54.40%028%0.276CS..THydrogen-bonded Turntrans52.149.1-171.7-500000112.8H492 C517 T521 I522 G523H492-C526 HydrophobicContact CB-CB 3.78Å; H492-C526 PolarHBondContact CD2-O 3.36Å; C517-C526 VanDerWaalsContact CA-SG 3.57Å; C517-C526 HydrophobicContact CB-CB 3.79Å; C517-C526 WeakPolarHBondContact CB-SG 3.48Å; C517-C526 VanDerWaalsContact SG-CA 3.51Å; C517-C526 WeakPolarHBondContact SG-CB 3.49Å; C517-C526 CovalentContact SG-SG 2.04Å; C517-C526 PolarHBondContact SG-SG 2.94Å; T521-C526 WeakPolarHBondContact OG1-CB 3.3Å; I522-C526 CarbonylContact O-C 3.54Å; G523-C526 PolarHBondContact O-N 3.43Å
527H95.3Very high95.9Very high80 Ų8055.8 Ų55.837%0.3727%0.273SS..  trans-114.21.5-163.566.7-74.1000114.2I522 N525I522-H527 PolarHBondContact O-N 3.37Å; I522-H527 VanDerWaalsContact O-N 3.1Å; N525-H527 HydrophobicContact CB-CB 4.36Å; N525-H527 PolarHBondContact O-N 3.32Å
528Q95.2Very high95.6Very high98 Ų9860 Ų6046%0.45830%0.297SS..EExtended strand (participates in β ladder)trans-125.7158.5178.5-54.6179.314.200108.6T521 I522T521-Q528 CarbonylContact C-O 3.6Å; T521-Q528 WeakPolarHBondContact CA-O 3.42Å; I522-Q528 HydrophobicContact CG2-CB 3.94Å; I522-Q528 PolarHBondContact N-O 3.18Å; I522-Q528 PolarHBondContact O-N 2.97Å; I522-Q528 VanDerWaalsContact O-N 3.14Å
529C96.5Very high95.3Very high5 Ų556.9 Ų56.93%0.03428%0.282CS..EExtended strand (participates in β ladder)trans-80.5147.9170.1-620000111.7I522 C547 R565I522-C529 WeakPolarHBondContact CG2-O 3.1Å; C529-C547 WeakPolarHBondContact CA-SG 3.48Å; C529-C547 HydrophobicContact CB-CB 3.84Å; C529-C547 WeakPolarHBondContact CB-SG 3.48Å; C529-C547 VanDerWaalsContact SG-CA 3.54Å; C529-C547 WeakPolarHBondContact SG-CB 3.16Å; C529-C547 CovalentContact SG-SG 2.04Å; C529-C547 PolarHBondContact SG-SG 3.38Å; C529-R565 WeakPolarHBondContact O-CD 3.33Å; C529-R565 PolarHBondContact O-NH1 2.7Å
530A96.1Very high95.2Very high20 Ų2058.2 Ų58.217%0.16530%0.296CS..PPolyproline II helixtrans-64.4171.7172.900000111.7N520 Y533N520-A530 WeakPolarHBondContact O-CB 3.29Å; N520-A530 PolarHBondContact O-N 3.15Å; A530-Y533 HydrophobicContact CB-CD2 4.3Å; A530-Y533 PolarHBondContact O-N 3.22Å
531E94.1Very high95.1Very high151 Ų15156.9 Ų56.971%0.70629%0.288SS*.THydrogen-bonded Turntrans-65.3141.7172.7-160.5149.5125.600111Y533 R565E531-Y533 VanDerWaalsContact C-N 3.28Å; E531-Y533 WeakPolarHBondContact O-CD2 3.45Å; E531-R565 IonicContact OE2-CZ 2.69Å; E531-R565 IonicContact OE2-NH2 2.67Å; E531-R565 PolarHBondContact OE2-NH2 2.76Å
532G94.9Very high95Very high19 Ų1958.9 Ų58.920%0.19630%0.303CS..THydrogen-bonded Turntrans77.86.2-170.400000115.1P549 C550 H561G532-P549 CarbonylContact O-C 3.59Å; G532-P549 WeakPolarHBondContact O-CA 3.34Å; G532-C550 PolarHBondContact O-N 3.28Å; G532-C550 PolarHBondContact O-SG 3.49Å; G532-H561 WeakPolarHBondContact CA-O 3.49Å
533Y97.2Very high95Very high63 Ų6358.7 Ų58.725%0.24730%0.3CS..EExtended strand (participates in β ladder)trans-133.1151.6177.3-66.8-95.9000113N520 A530 E531 C547 L548 P549N520-Y533 HydrophobicContact CB-CD1 3.74Å; N520-Y533 HydrophobicContact CB-CD2 3.83Å; N520-Y533 HydrophobicContact CB-CE1 3.79Å; N520-Y533 HydrophobicContact CB-CE2 3.86Å; N520-Y533 HydrophobicContact CB-CG 3.78Å; N520-Y533 VanDerWaalsContact CG-CE1 3.44Å; N520-Y533 WeakPolarHBondContact ND2-CE1 3.3Å; N520-Y533 WeakPolarHBondContact OD1-CE2 3.49Å; N520-Y533 VanDerWaalsContact OD1-CZ 3.26Å; N520-Y533 PolarHBondContact OD1-OH 2.9Å; A530-Y533 HydrophobicContact CB-CD2 4.3Å; A530-Y533 PolarHBondContact O-N 3.22Å; E531-Y533 VanDerWaalsContact C-N 3.28Å; E531-Y533 WeakPolarHBondContact O-CD2 3.45Å; Y533-C547 HydrophobicContact CD1-CB 4.37Å; Y533-L548 CarbonylContact C-O 3.57Å; Y533-L548 VanDerWaalsContact CA-O 3.24Å; Y533-L548 WeakPolarHBondContact CA-O 3.47Å; Y533-P549 HydrophobicContact CD1-CB 4.08Å; Y533-P549 HydrophobicContact CE1-CB 3.77Å; Y533-P549 HydrophobicContact CE1-CG 4.39Å
534Y95.5Very high95.1Very high52 Ų5263.1 Ų63.120%0.20431%0.312CS..EExtended strand (participates in β ladder)trans-131.2159.8175.874.7-83.8000113C547 L548 D564 R565Y534-C547 CarbonylContact O-C 3.58Å; Y534-C547 WeakPolarHBondContact O-CA 3.18Å; Y534-L548 HydrophobicContact CD1-CB 4.23Å; Y534-L548 WeakPolarHBondContact CD1-O 3.35Å; Y534-L548 HydrophobicContact CE1-CB 3.68Å; Y534-L548 HydrophobicContact CE2-CB 4.35Å; Y534-L548 HydrophobicContact CE2-CD1 4.32Å; Y534-L548 PolarHBondContact N-O 3.49Å; Y534-L548 PolarHBondContact O-N 3.39Å; Y534-D564 WeakPolarHBondContact CB-O 3.44Å; Y534-R565 VanDerWaalsContact CA-O 3.29Å; Y534-R565 WeakPolarHBondContact CA-O 3.23Å
535R95Very high95.1Very high31 Ų3164.4 Ų64.412%0.11733%0.325CS..EExtended strand (participates in β ladder)trans-78.3120.9-172.5-176.763.5174.179.43.9113.1W537 K539 R565R535-W537 HydrophobicContact CB-CZ2 4.15Å; R535-W537 HydrophobicContact CG-CD2 3.81Å; R535-W537 HydrophobicContact CG-CE3 4.22Å; R535-W537 HydrophobicContact CG-CG 4.27Å; R535-W537 HydrophobicContact CG-CH2 4.17Å; R535-W537 HydrophobicContact CG-CZ2 3.73Å; R535-W537 HydrophobicContact CG-CZ3 4.39Å; R535-W537 PolarHBondContact O-N 3.5Å; R535-W537 VanDerWaalsContact O-N 3.15Å; R535-K539 PolarHBondContact NH1-O 3.14Å; R535-K539 PolarHBondContact NH2-O 3.01Å; R535-R565 PolarHBondContact N-O 2.97Å
536D95.1Very high95.1Very high22 Ų2262.9 Ų62.912%0.11832%0.317CS..  trans-8286.4172-177.8-6.5000111.5T538 K539 V546 L548D536-T538 PolarHBondContact O-N 3.13Å; D536-T538 WeakPolarHBondContact OD1-CB 3.33Å; D536-T538 PolarHBondContact OD1-N 2.03Å; D536-T538 PolarHBondContact OD1-OG1 3.33Å; D536-K539 HydrophobicContact CB-CD 4.41Å; D536-K539 PolarHBondContact O-N 3.4Å; D536-K539 WeakPolarHBondContact OD2-CD 3.07Å; D536-K539 VanDerWaalsContact OD2-CE 3.24Å; D536-K539 WeakPolarHBondContact OD2-CE 3.05Å; D536-K539 IonicContact OD2-NZ 2.97Å; D536-K539 PolarHBondContact OD2-NZ 2.93Å; D536-V546 WeakPolarHBondContact CB-O 3.24Å; D536-V546 PolarHBondContact N-O 3.27Å; D536-L548 HydrophobicContact CB-CD1 3.74Å; D536-L548 HydrophobicContact CB-CG 3.96Å
537W91.9Very high95.1Very high135 Ų13563.2 Ų63.251%0.51132%0.319SS..THydrogen-bonded Turntrans-59.9-6.9-175.4-64.898.1000115.9R535 K539 R566R535-W537 HydrophobicContact CB-CZ2 4.15Å; R535-W537 HydrophobicContact CG-CD2 3.81Å; R535-W537 HydrophobicContact CG-CE3 4.22Å; R535-W537 HydrophobicContact CG-CG 4.27Å; R535-W537 HydrophobicContact CG-CH2 4.17Å; R535-W537 HydrophobicContact CG-CZ2 3.73Å; R535-W537 HydrophobicContact CG-CZ3 4.39Å; R535-W537 PolarHBondContact O-N 3.5Å; R535-W537 VanDerWaalsContact O-N 3.15Å; W537-K539 VanDerWaalsContact C-N 3.29Å; W537-R566 HydrophobicContact CZ2-CG 3.98Å; W537-R566 PolarHBondContact NE1-O 2.87Å
538T91.6Very high95.2Very high123 Ų12361.9 Ų61.976%0.75531%0.314SS*.THydrogen-bonded Turntrans-70.9-25.8170.3700000112.5D536D536-T538 PolarHBondContact O-N 3.13Å; D536-T538 WeakPolarHBondContact OD1-CB 3.33Å; D536-T538 PolarHBondContact OD1-N 2.03Å; D536-T538 PolarHBondContact OD1-OG1 3.33Å
539K92Very high95.2Very high51 Ų5159.7 Ų59.722%0.22231%0.309CS..SBendtrans-101.6150.3-175.3-68.9162.9-174.3148.20112.7R535 D536 W537 H543 N545R535-K539 PolarHBondContact NH1-O 3.14Å; R535-K539 PolarHBondContact NH2-O 3.01Å; D536-K539 HydrophobicContact CB-CD 4.41Å; D536-K539 PolarHBondContact O-N 3.4Å; D536-K539 WeakPolarHBondContact OD2-CD 3.07Å; D536-K539 VanDerWaalsContact OD2-CE 3.24Å; D536-K539 WeakPolarHBondContact OD2-CE 3.05Å; D536-K539 IonicContact OD2-NZ 2.97Å; D536-K539 PolarHBondContact OD2-NZ 2.93Å; W537-K539 VanDerWaalsContact C-N 3.29Å; K539-H543 HydrophobicContact CB-CB 4.08Å; K539-N545 WeakPolarHBondContact CD-O 3.47Å; K539-N545 WeakPolarHBondContact CE-O 3.07Å; K539-N545 PolarHBondContact NZ-O 2.9Å
540P94.7Very high95.2Very high84 Ų8459.7 Ų59.755%0.54531%0.309SS..  trans-60.1158.2166.729-34.7000110.1S542 H543 V546P540-S542 VanDerWaalsContact C-N 3.27Å; P540-S542 PolarHBondContact O-N 2.89Å; P540-H543 HydrophobicContact CG-CB 4.29Å; P540-H543 WeakPolarHBondContact O-CB 3.46Å; P540-H543 PolarHBondContact O-N 2.79Å; P540-V546 WeakPolarHBondContact O-CG2 3.34Å
541I94.1Very high95.2Very high43 Ų4368.3 Ų68.322%0.22134%0.337CS..THydrogen-bonded Turntrans-59.2-42.1-178-17960.5000111.2N490 H492 H543 V546N490-I541 HydrophobicContact CB-CG1 4.2Å; N490-I541 HydrophobicContact CB-CG2 4.39Å; N490-I541 WeakPolarHBondContact OD1-CG2 3.42Å; H492-I541 PolarHBondContact CE1-O 2.89Å; H492-I541 PolarHBondContact NE2-O 2.87Å; I541-H543 PolarHBondContact O-N 3.28Å; I541-V546 HydrophobicContact CD1-CG2 4.44Å; I541-V546 WeakPolarHBondContact O-CG1 3.35Å; I541-V546 WeakPolarHBondContact O-CG2 3.17Å
542S95.8Very high95.3Very high49 Ų4961.4 Ų61.434%0.34331%0.305SS..THydrogen-bonded Turntrans-76.820.2-174.965.50000116.1N490 P540N490-S542 WeakPolarHBondContact O-CA 3.44Å; N490-S542 WeakPolarHBondContact O-CB 3.12Å; P540-S542 VanDerWaalsContact C-N 3.27Å; P540-S542 PolarHBondContact O-N 2.89Å
543H97.1Very high95.4Very high73 Ų7363.9 Ų63.934%0.33831%0.311SS..  trans-87.8140.5177.2-171.2-66.6000109.7H492 K539 P540 I541 N545 V546H492-H543 PolarHBondContact CE1-O 3.37Å; K539-H543 HydrophobicContact CB-CB 4.08Å; P540-H543 HydrophobicContact CG-CB 4.29Å; P540-H543 WeakPolarHBondContact O-CB 3.46Å; P540-H543 PolarHBondContact O-N 2.79Å; I541-H543 PolarHBondContact O-N 3.28Å; H543-N545 PolarHBondContact ND1-N 3.18Å; H543-V546 HydrophobicContact CB-CB 4.24Å; H543-V546 WeakPolarHBondContact O-CB 3.46Å; H543-V546 WeakPolarHBondContact O-CG1 3.35Å; H543-V546 PolarHBondContact O-N 3.22Å
544E96.8Very high95.2Very high122 Ų12264.6 Ų64.657%0.5732%0.324SS*.G310 helixtrans-56.3-59.9177.8173.2172.5-162.600111.7H519 V546H519-E544 WeakPolarHBondContact CB-O 3.49Å; E544-V546 PolarHBondContact O-N 2.64Å
545N95.8Very high95.2Very high100 Ų10065.8 Ų65.854%0.53533%0.333SS..G310 helixtrans-80.848.3175.7-66.5-67.1000113.9K539 H543K539-N545 WeakPolarHBondContact CD-O 3.47Å; K539-N545 WeakPolarHBondContact CE-O 3.07Å; K539-N545 PolarHBondContact NZ-O 2.9Å; H543-N545 PolarHBondContact ND1-N 3.18Å
546V96Very high95.2Very high0 Ų064.4 Ų64.40%033%0.328CS..G310 helixtrans-84.5-26.7178.769.40000114.3T521 D536 P540 I541 H543 E544T521-V546 HydrophobicContact CG2-CG1 4.05Å; D536-V546 WeakPolarHBondContact CB-O 3.24Å; D536-V546 PolarHBondContact N-O 3.27Å; P540-V546 WeakPolarHBondContact O-CG2 3.34Å; I541-V546 HydrophobicContact CD1-CG2 4.44Å; I541-V546 WeakPolarHBondContact O-CG1 3.35Å; I541-V546 WeakPolarHBondContact O-CG2 3.17Å; H543-V546 HydrophobicContact CB-CB 4.24Å; H543-V546 WeakPolarHBondContact O-CB 3.46Å; H543-V546 WeakPolarHBondContact O-CG1 3.35Å; H543-V546 PolarHBondContact O-N 3.22Å; E544-V546 PolarHBondContact O-N 2.64Å
547C97.3Very high95.2Very high7 Ų763.5 Ų63.55%0.04732%0.324CS..EExtended strand (participates in β ladder)trans-108.7115.3-179.2-72.80000109.6N520 C529 Y533 Y534N520-C547 HydrophobicContact CB-CB 4.14Å; C529-C547 WeakPolarHBondContact CA-SG 3.48Å; C529-C547 HydrophobicContact CB-CB 3.84Å; C529-C547 WeakPolarHBondContact CB-SG 3.48Å; C529-C547 VanDerWaalsContact SG-CA 3.54Å; C529-C547 WeakPolarHBondContact SG-CB 3.16Å; C529-C547 CovalentContact SG-SG 2.04Å; C529-C547 PolarHBondContact SG-SG 3.38Å; Y533-C547 HydrophobicContact CD1-CB 4.37Å; Y534-C547 CarbonylContact O-C 3.58Å; Y534-C547 WeakPolarHBondContact O-CA 3.18Å
548L96Very high95.3Very high52 Ų5261.8 Ų61.827%0.27232%0.324SS..EExtended strand (participates in β ladder)trans-97.7140.7-177.8-65.7175.7000110.7Y533 Y534 D536Y533-L548 CarbonylContact C-O 3.57Å; Y533-L548 VanDerWaalsContact CA-O 3.24Å; Y533-L548 WeakPolarHBondContact CA-O 3.47Å; Y534-L548 HydrophobicContact CD1-CB 4.23Å; Y534-L548 WeakPolarHBondContact CD1-O 3.35Å; Y534-L548 HydrophobicContact CE1-CB 3.68Å; Y534-L548 HydrophobicContact CE2-CB 4.35Å; Y534-L548 HydrophobicContact CE2-CD1 4.32Å; Y534-L548 PolarHBondContact N-O 3.49Å; Y534-L548 PolarHBondContact O-N 3.39Å; D536-L548 HydrophobicContact CB-CD1 3.74Å; D536-L548 HydrophobicContact CB-CG 3.96Å
549P96.6Very high95.3Very high52 Ų5259.2 Ų59.234%0.33831%0.308SS..EExtended strand (participates in β ladder)trans-71142.1-177.127.4-34.4000112.5G532 Y533 R551G532-P549 CarbonylContact O-C 3.59Å; G532-P549 WeakPolarHBondContact O-CA 3.34Å; Y533-P549 HydrophobicContact CD1-CB 4.08Å; Y533-P549 HydrophobicContact CE1-CB 3.77Å; Y533-P549 HydrophobicContact CE1-CG 4.39Å; P549-R551 PolarHBondContact O-N 2.63Å
550C96.2Very high95.1Very high5 Ų564 Ų643%0.03432%0.324CS..  trans-63.7110.7172.2-64.50000110.6G532 C552 C563G532-C550 PolarHBondContact O-N 3.28Å; G532-C550 PolarHBondContact O-SG 3.49Å; C550-C552 PolarHBondContact O-N 2.63Å; C550-C563 VanDerWaalsContact CA-SG 3.6Å; C550-C563 HydrophobicContact CB-CB 3.73Å; C550-C563 WeakPolarHBondContact CB-SG 3.26Å; C550-C563 WeakPolarHBondContact SG-CB 3.43Å; C550-C563 PolarHBondContact SG-N 3.1Å; C550-C563 VanDerWaalsContact SG-N 3.45Å; C550-C563 CovalentContact SG-SG 2.03Å; C550-C563 PolarHBondContact SG-SG 2.78Å
551R95.7Very high94.7Very high201 Ų20165 Ų6576%0.75832%0.322SS*.  trans-98.147.7179.7-65.3-175.5179.2-176.2-1.1112.3P549 H553 T580P549-R551 PolarHBondContact O-N 2.63Å; R551-H553 PolarHBondContact O-N 2.78Å; R551-T580 HydrophobicContact CB-CG2 4.19Å; R551-T580 WeakPolarHBondContact O-CB 3.41Å; R551-T580 VanDerWaalsContact O-CG2 3.23Å; R551-T580 WeakPolarHBondContact O-CG2 3.42Å
552C96.4Very high94.6Very high6 Ų665.6 Ų65.64%0.04133%0.325CS..  trans-70.4130.3-174-46.40000111.5C550 S557 R560 C570C550-C552 PolarHBondContact O-N 2.63Å; C552-S557 WeakPolarHBondContact CB-OG 3.28Å; C552-R560 VanDerWaalsContact CB-O 3.22Å; C552-R560 WeakPolarHBondContact CB-O 3.44Å; C552-C570 WeakPolarHBondContact CA-SG 3.48Å; C552-C570 HydrophobicContact CB-CB 3.56Å; C552-C570 WeakPolarHBondContact CB-SG 3.5Å; C552-C570 WeakPolarHBondContact SG-CB 3.44Å; C552-C570 CovalentContact SG-SG 2.03Å; C552-C570 PolarHBondContact SG-SG 3.04Å
553H95.9Very high94.5Very high70 Ų7063.5 Ų63.532%0.32431%0.311SS..  trans-65.8122.8-175.1-178.7-128.5000109.9R551 I555 G556 S557 T580 C581R551-H553 PolarHBondContact O-N 2.78Å; H553-I555 PolarHBondContact O-N 3.04Å; H553-I555 VanDerWaalsContact O-N 3.13Å; H553-G556 PolarHBondContact ND1-N 3.09Å; H553-G556 PolarHBondContact O-N 2.85Å; H553-S557 PolarHBondContact N-OG 3.4Å; H553-S557 VanDerWaalsContact O-CB 3.28Å; H553-S557 WeakPolarHBondContact O-CB 3.09Å; H553-S557 PolarHBondContact O-N 3.38Å; H553-S557 PolarHBondContact O-OG 3.2Å; H553-T580 WeakPolarHBondContact CB-O 3.27Å; H553-T580 PolarHBondContact N-O 2.9Å; H553-C581 WeakPolarHBondContact CB-O 3.07Å; H553-C581 PolarHBondContact ND1-O 2.72Å
554P94.8Very high94.3Very high79 Ų7963.2 Ų63.251%0.51331%0.311SS..THydrogen-bonded Turntrans-64.6-23.3-16724.2-35.8000114.1R560P554-R560 HydrophobicContact CB-CG 4.23Å
555I94.7Very high94.1Very high76 Ų7661.6 Ų61.639%0.3930%0.3SS..THydrogen-bonded Turntrans-92.2-41.5176.9-66173.1000111.4H553 K573 P597H553-I555 PolarHBondContact O-N 3.04Å; H553-I555 VanDerWaalsContact O-N 3.13Å; I555-K573 WeakPolarHBondContact O-CD 3.44Å; I555-K573 WeakPolarHBondContact O-CE 3.28Å; I555-K573 PolarHBondContact O-NZ 2.66Å; I555-P597 HydrophobicContact CG2-CB 3.61Å; I555-P597 HydrophobicContact CG2-CG 4.11Å
556G94.4Very high93.8Very high2 Ų259.3 Ų59.32%0.02128%0.284CS..THydrogen-bonded Turntrans-84.2-19-173.700000115.4H553 K573 C581H553-G556 PolarHBondContact ND1-N 3.09Å; H553-G556 PolarHBondContact O-N 2.85Å; G556-K573 WeakPolarHBondContact O-CB 3.32Å; G556-K573 PolarHBondContact O-N 2.87Å; G556-C581 WeakPolarHBondContact CA-O 3.19Å
557S95.6Very high93.6Very high4 Ų461 Ų613%0.02830%0.295CS..BIsolated β-bridgetrans-92.4156.7178.4-46.60000111.8C552 H553 V559 R571 K573 T580 C581C552-S557 WeakPolarHBondContact CB-OG 3.28Å; H553-S557 PolarHBondContact N-OG 3.4Å; H553-S557 VanDerWaalsContact O-CB 3.28Å; H553-S557 WeakPolarHBondContact O-CB 3.09Å; H553-S557 PolarHBondContact O-N 3.38Å; H553-S557 PolarHBondContact O-OG 3.2Å; S557-V559 WeakPolarHBondContact CB-O 3.49Å; S557-R571 CarbonylContact C-O 3.11Å; S557-R571 WeakPolarHBondContact CA-O 3.48Å; S557-K573 VanDerWaalsContact O-CE 3.29Å; S557-K573 WeakPolarHBondContact O-CE 3.37Å; S557-T580 PolarHBondContact OG-O 3.12Å; S557-C581 WeakPolarHBondContact OG-CB 3.04Å
558I94.2Very high93.5Very high99 Ų9960.8 Ų60.851%0.50830%0.295SS..SBendtrans-73.8-35.2170.9-59.4172.1000110.1R571 K573I558-R571 HydrophobicContact CB-CB 4.49Å; I558-R571 HydrophobicContact CD1-CB 4.46Å; I558-R571 WeakPolarHBondContact CG1-O 3.47Å; I558-R571 PolarHBondContact N-O 3.06Å; I558-K573 HydrophobicContact CG1-CG 4.08Å
559V92.1Very high93.4Very high68 Ų6862 Ų6241%0.41230%0.299SS..SBendtrans-139.6139.9177.2178.30000108.9S557 H561 D562S557-V559 WeakPolarHBondContact CB-O 3.49Å; V559-H561 PolarHBondContact O-N 2.98Å; V559-D562 HydrophobicContact CB-CB 3.77Å; V559-D562 HydrophobicContact CG1-CB 3.67Å
560R87.1Confident93.4Very high151 Ų15159.7 Ų59.757%0.5728%0.284SS*.SBendtrans-74-22.2-169.8-169.1-176.9176.6-170.3-1.5115.2C552 P554C552-R560 VanDerWaalsContact CB-O 3.22Å; C552-R560 WeakPolarHBondContact CB-O 3.44Å; P554-R560 HydrophobicContact CB-CG 4.23Å
561H87Confident93.4Very high107 Ų10765.8 Ų65.850%0.49531%0.306SS..SBendtrans-133.614.6-175.5-59.1-63.2000113.3G532 V559G532-H561 WeakPolarHBondContact CA-O 3.49Å; V559-H561 PolarHBondContact O-N 2.98Å
562D90.9Very high93.4Very high55 Ų5557.8 Ų57.829%0.29428%0.281SS..  trans-100.4102.9174.6-178.213.1000109.2V559 R571V559-D562 HydrophobicContact CB-CB 3.77Å; V559-D562 HydrophobicContact CG1-CB 3.67Å; D562-R571 WeakPolarHBondContact OD2-CD 3.23Å; D562-R571 IonicContact OD2-CZ 2.75Å; D562-R571 IonicContact OD2-NE 3.76Å; D562-R571 IonicContact OD2-NH1 3.76Å; D562-R571 PolarHBondContact OD2-NH1 2.89Å
563C94.2Very high93.3Very high5 Ų560 Ų603%0.03429%0.289CS..BIsolated β-bridgetrans-129.3152.117179.90000110.5C550 R565 Q569 C570C550-C563 VanDerWaalsContact CA-SG 3.6Å; C550-C563 HydrophobicContact CB-CB 3.73Å; C550-C563 WeakPolarHBondContact CB-SG 3.26Å; C550-C563 WeakPolarHBondContact SG-CB 3.43Å; C550-C563 PolarHBondContact SG-N 3.1Å; C550-C563 VanDerWaalsContact SG-N 3.45Å; C550-C563 CovalentContact SG-SG 2.03Å; C550-C563 PolarHBondContact SG-SG 2.78Å; C563-R565 PolarHBondContact O-N 3.44Å; C563-Q569 WeakPolarHBondContact CA-O 3.36Å; C563-C570 HydrophobicContact CB-CB 4.39Å
564D93.6Very high93.2Very high66 Ų6664.7 Ų64.735%0.35331%0.312SS..  trans-59.8122.7178167.848.1000111Y534 R566 S567 G568 Q569Y534-D564 WeakPolarHBondContact CB-O 3.44Å; D564-R566 PolarHBondContact O-N 2.04Å; D564-R566 PolarHBondContact OD1-N 3.38Å; D564-S567 PolarHBondContact O-N 3.26Å; D564-S567 VanDerWaalsContact OD2-CB 3.26Å; D564-S567 WeakPolarHBondContact OD2-CB 3.39Å; D564-S567 PolarHBondContact OD2-N 3.03Å; D564-S567 PolarHBondContact OD2-OG 3.46Å; D564-G568 WeakPolarHBondContact O-CA 3.36Å; D564-G568 PolarHBondContact O-N 3.06Å; D564-Q569 PolarHBondContact N-O 3.25Å
565R91.5Very high93.1Very high88 Ų8861 Ų6133%0.33229%0.289SS..THydrogen-bonded Turntrans-64.3-15.2-172.8-56.2-173-172.8-169.56.2113.4C529 E531 Y534 R535 C563C529-R565 WeakPolarHBondContact O-CD 3.33Å; C529-R565 PolarHBondContact O-NH1 2.7Å; E531-R565 IonicContact OE2-CZ 2.69Å; E531-R565 IonicContact OE2-NH2 2.67Å; E531-R565 PolarHBondContact OE2-NH2 2.76Å; Y534-R565 VanDerWaalsContact CA-O 3.29Å; Y534-R565 WeakPolarHBondContact CA-O 3.23Å; R535-R565 PolarHBondContact N-O 2.97Å; C563-R565 PolarHBondContact O-N 3.44Å
566R90.6Very high93.2Very high53 Ų5358 Ų5820%0.227%0.274CS..THydrogen-bonded Turntrans-92.7-52.8175.3170.6165.7178.3160.62.4113.2W537 D564 E648 E657W537-R566 HydrophobicContact CZ2-CG 3.98Å; W537-R566 PolarHBondContact NE1-O 2.87Å; D564-R566 PolarHBondContact O-N 2.04Å; D564-R566 PolarHBondContact OD1-N 3.38Å; R566-E648 IonicContact CZ-OE1 3.58Å; R566-E648 IonicContact NE-OE1 3.92Å; R566-E648 PolarHBondContact NE-OE1 2.89Å; R566-E648 VanDerWaalsContact NE-OE1 3.07Å; R566-E648 IonicContact NH2-OE1 2.65Å; R566-E657 WeakPolarHBondContact CD-OE1 3.44Å; R566-E657 IonicContact CZ-OE1 2.75Å; R566-E657 IonicContact NE-OE1 3.16Å; R566-E657 PolarHBondContact NE-OE1 3.39Å; R566-E657 IonicContact NE-OE2 2.82Å; R566-E657 IonicContact NH1-OE1 3.66Å; R566-E657 PolarHBondContact NH1-OE1 2.86Å
567S91.9Very high93.2Very high34 Ų3459.2 Ų59.224%0.23828%0.283CS..THydrogen-bonded Turntrans-97.5-15.8-170.8640000114.5D564 Q569D564-S567 PolarHBondContact O-N 3.26Å; D564-S567 VanDerWaalsContact OD2-CB 3.26Å; D564-S567 WeakPolarHBondContact OD2-CB 3.39Å; D564-S567 PolarHBondContact OD2-N 3.03Å; D564-S567 PolarHBondContact OD2-OG 3.46Å; S567-Q569 PolarHBondContact O-N 3.02Å; S567-Q569 PolarHBondContact OG-N 2.96Å
568G93.3Very high93Very high3 Ų359.7 Ų59.73%0.03129%0.289CS..  trans76.62.1-173.600000114.7D564 C570D564-G568 WeakPolarHBondContact O-CA 3.36Å; D564-G568 PolarHBondContact O-N 3.06Å; G568-C570 PolarHBondContact O-N 3.01Å
569Q95.5Very high93Very high77 Ų7758.8 Ų58.836%0.3629%0.285SS..  trans-69.6117.1-178.2-179.46067.100111.1C563 D564 S567 G578 L579C563-Q569 WeakPolarHBondContact CA-O 3.36Å; D564-Q569 PolarHBondContact N-O 3.25Å; S567-Q569 PolarHBondContact O-N 3.02Å; S567-Q569 PolarHBondContact OG-N 2.96Å; Q569-G578 PolarHBondContact NE2-O 3.42Å; Q569-L579 HydrophobicContact CB-CD1 4.23Å; Q569-L579 PolarHBondContact NE2-O 2.99Å
570C96Very high93.1Very high4 Ų457.2 Ų57.23%0.02728%0.276CS..BIsolated β-bridgetrans-71.7152.1172.5-65.80000111.6C552 C563 G568 C572 L579 C581C552-C570 WeakPolarHBondContact CA-SG 3.48Å; C552-C570 HydrophobicContact CB-CB 3.56Å; C552-C570 WeakPolarHBondContact CB-SG 3.5Å; C552-C570 WeakPolarHBondContact SG-CB 3.44Å; C552-C570 CovalentContact SG-SG 2.03Å; C552-C570 PolarHBondContact SG-SG 3.04Å; C563-C570 HydrophobicContact CB-CB 4.39Å; G568-C570 PolarHBondContact O-N 3.01Å; C570-C572 PolarHBondContact O-N 2.82Å; C570-L579 VanDerWaalsContact CB-O 3.3Å; C570-L579 WeakPolarHBondContact CB-O 3.17Å; C570-L579 PolarHBondContact N-O 3.1Å; C570-L579 PolarHBondContact SG-O 3.14Å; C570-C581 VanDerWaalsContact CB-SG 3.54Å; C570-C581 PolarHBondContact O-SG 3.22Å
571R95.5Very high93.6Very high134 Ų13450 Ų5051%0.50625%0.249SC..  trans-80.297179.1-65.4171.868.7-168.9-0.4110.7S557 I558 D562S557-R571 CarbonylContact C-O 3.11Å; S557-R571 WeakPolarHBondContact CA-O 3.48Å; I558-R571 HydrophobicContact CB-CB 4.49Å; I558-R571 HydrophobicContact CD1-CB 4.46Å; I558-R571 WeakPolarHBondContact CG1-O 3.47Å; I558-R571 PolarHBondContact N-O 3.06Å; D562-R571 WeakPolarHBondContact OD2-CD 3.23Å; D562-R571 IonicContact OD2-CZ 2.75Å; D562-R571 IonicContact OD2-NE 3.76Å; D562-R571 IonicContact OD2-NH1 3.76Å; D562-R571 PolarHBondContact OD2-NH1 2.89Å
572C95.3Very high94Very high33 Ų3349.4 Ų49.422%0.22325%0.249CC..BIsolated β-bridgetrans-78149.8-174.8-52.10000113.6C570 V576 C581C570-C572 PolarHBondContact O-N 2.82Å; C572-V576 HydrophobicContact CB-CB 4.14Å; C572-V576 HydrophobicContact CB-CG1 4.39Å; C572-V576 WeakPolarHBondContact CB-O 3.42Å; C572-C581 WeakPolarHBondContact CA-SG 3.48Å; C572-C581 HydrophobicContact CB-CB 3.71Å; C572-C581 WeakPolarHBondContact CB-SG 3.36Å; C572-C581 PolarHBondContact N-SG 3.2Å; C572-C581 VanDerWaalsContact SG-CA 3.54Å; C572-C581 WeakPolarHBondContact SG-CB 3.36Å; C572-C581 CovalentContact SG-SG 2.04Å; C572-C581 PolarHBondContact SG-SG 2.94Å
573K94.9Very high94.2Very high51 Ų5154.8 Ų54.822%0.22227%0.265CS..PPolyproline II helixtrans-69.6164.4168.1-70.6176178.1163.40110.9I555 G556 S557 I558 G575 V576 P594 P597I555-K573 WeakPolarHBondContact O-CD 3.44Å; I555-K573 WeakPolarHBondContact O-CE 3.28Å; I555-K573 PolarHBondContact O-NZ 2.66Å; G556-K573 WeakPolarHBondContact O-CB 3.32Å; G556-K573 PolarHBondContact O-N 2.87Å; S557-K573 VanDerWaalsContact O-CE 3.29Å; S557-K573 WeakPolarHBondContact O-CE 3.37Å; I558-K573 HydrophobicContact CG1-CG 4.08Å; K573-G575 PolarHBondContact O-N 2.98Å; K573-V576 HydrophobicContact CB-CG2 3.93Å; K573-V576 WeakPolarHBondContact O-CB 3.47Å; K573-V576 PolarHBondContact O-N 3.38Å; K573-P594 PolarHBondContact NZ-O 3.33Å; K573-P597 HydrophobicContact CD-CG 4.16Å
574Q93.9Very high94.2Very high169 Ų16956 Ų5679%0.7927%0.273SS*.THydrogen-bonded Turntrans-57.6133.3177.4-171.5173.31300111.1V576Q574-V576 PolarHBondContact O-N 2.97Å
575G93.5Very high94.2Very high3 Ų357.3 Ų57.33%0.03128%0.277CS..THydrogen-bonded Turntrans76.41-177.200000115.4K573 C584 Q585 Y588 C598K573-G575 PolarHBondContact O-N 2.98Å; G575-C584 WeakPolarHBondContact O-CA 3.44Å; G575-Q585 PolarHBondContact O-N 2.84Å; G575-Y588 VanDerWaalsContact CA-CD1 3.48Å; G575-Y588 VanDerWaalsContact CA-CE1 3.46Å; G575-C598 VanDerWaalsContact O-CB 3.23Å; G575-C598 WeakPolarHBondContact O-CB 3.24Å
576V96.3Very high94.1Very high12 Ų1260.7 Ų60.77%0.07330%0.302CS..EExtended strand (participates in β ladder)trans-103.6141.7177.2-170.50000110.2C572 K573 Q574 C581 R583 P597 C598C572-V576 HydrophobicContact CB-CB 4.14Å; C572-V576 HydrophobicContact CB-CG1 4.39Å; C572-V576 WeakPolarHBondContact CB-O 3.42Å; K573-V576 HydrophobicContact CB-CG2 3.93Å; K573-V576 WeakPolarHBondContact O-CB 3.47Å; K573-V576 PolarHBondContact O-N 3.38Å; Q574-V576 PolarHBondContact O-N 2.97Å; V576-C581 HydrophobicContact CG1-CB 3.78Å; V576-C581 VanDerWaalsContact CG1-O 3.31Å; V576-C581 WeakPolarHBondContact CG1-O 3.32Å; V576-R583 WeakPolarHBondContact CG1-O 3.39Å; V576-P597 HydrophobicContact CG2-CG 3.87Å; V576-C598 HydrophobicContact CG2-CB 4.19Å
577A93.5Very high94Very high27 Ų2760.1 Ų60.122%0.22331%0.312CS..EExtended strand (participates in β ladder)trans-138177.6-177.600000111.7C581 D582 R583 Q585A577-C581 CarbonylContact O-C 3.41Å; A577-C581 WeakPolarHBondContact O-CA 3.48Å; A577-D582 PolarHBondContact O-N 2.75Å; A577-R583 PolarHBondContact N-O 3.1Å; A577-R583 WeakPolarHBondContact O-CG 3.41Å; A577-R583 PolarHBondContact O-N 3.42Å; A577-R583 VanDerWaalsContact O-O 3.06Å; A577-Q585 HydrophobicContact CB-CB 4.1Å
578G92.8Very high94.1Very high15 Ų1561.4 Ų61.416%0.15531%0.313CS..SBendtrans97157.2-173.800000112.3Q569 T580 C581Q569-G578 PolarHBondContact NE2-O 3.42Å; G578-T580 PolarHBondContact O-N 2.81Å; G578-C581 PolarHBondContact O-N 3.34Å; G578-C581 VanDerWaalsContact O-N 3.16Å
579L92.6Very high94Very high80 Ų8065.1 Ų65.142%0.41933%0.329SS..THydrogen-bonded Turntrans-59.7-38.9-178-172.173.7000111.2Q569 C570Q569-L579 HydrophobicContact CB-CD1 4.23Å; Q569-L579 PolarHBondContact NE2-O 2.99Å; C570-L579 VanDerWaalsContact CB-O 3.3Å; C570-L579 WeakPolarHBondContact CB-O 3.17Å; C570-L579 PolarHBondContact N-O 3.1Å; C570-L579 PolarHBondContact SG-O 3.14Å
580T95.9Very high93.8Very high35 Ų3569 Ų6922%0.21535%0.347CS..THydrogen-bonded Turntrans-96.91.9-179.846.10000113.2R551 H553 S557 G578 D582R551-T580 HydrophobicContact CB-CG2 4.19Å; R551-T580 WeakPolarHBondContact O-CB 3.41Å; R551-T580 VanDerWaalsContact O-CG2 3.23Å; R551-T580 WeakPolarHBondContact O-CG2 3.42Å; H553-T580 WeakPolarHBondContact CB-O 3.27Å; H553-T580 PolarHBondContact N-O 2.9Å; S557-T580 PolarHBondContact OG-O 3.12Å; G578-T580 PolarHBondContact O-N 2.81Å; T580-D582 WeakPolarHBondContact OG1-CB 3.41Å; T580-D582 PolarHBondContact OG1-OD2 2.64Å
581C96.4Very high93.6Very high0 Ų070.5 Ų70.50%036%0.356CS..SBendtrans59.442.7-173.5-450000113.4H553 G556 S557 C570 C572 V576 A577 G578H553-C581 WeakPolarHBondContact CB-O 3.07Å; H553-C581 PolarHBondContact ND1-O 2.72Å; G556-C581 WeakPolarHBondContact CA-O 3.19Å; S557-C581 WeakPolarHBondContact OG-CB 3.04Å; C570-C581 VanDerWaalsContact CB-SG 3.54Å; C570-C581 PolarHBondContact O-SG 3.22Å; C572-C581 WeakPolarHBondContact CA-SG 3.48Å; C572-C581 HydrophobicContact CB-CB 3.71Å; C572-C581 WeakPolarHBondContact CB-SG 3.36Å; C572-C581 PolarHBondContact N-SG 3.2Å; C572-C581 VanDerWaalsContact SG-CA 3.54Å; C572-C581 WeakPolarHBondContact SG-CB 3.36Å; C572-C581 CovalentContact SG-SG 2.04Å; C572-C581 PolarHBondContact SG-SG 2.94Å; V576-C581 HydrophobicContact CG1-CB 3.78Å; V576-C581 VanDerWaalsContact CG1-O 3.31Å; V576-C581 WeakPolarHBondContact CG1-O 3.32Å; A577-C581 CarbonylContact O-C 3.41Å; A577-C581 WeakPolarHBondContact O-CA 3.48Å; G578-C581 PolarHBondContact O-N 3.34Å; G578-C581 VanDerWaalsContact O-N 3.16Å
582D95.2Very high93.4Very high94 Ų9476.4 Ų76.450%0.50338%0.378SS..  trans-93-13-171.256-11.8000114.6A577 T580A577-D582 PolarHBondContact O-N 2.75Å; T580-D582 WeakPolarHBondContact OG1-CB 3.41Å; T580-D582 PolarHBondContact OG1-OD2 2.64Å
583R95.1Very high93.1Very high167 Ų16777 Ų7763%0.6338%0.383SS*.EExtended strand (participates in β ladder)trans-137.3161.8-17662.4-174.1-177.4-169.82.3112.6V576 A577V576-R583 WeakPolarHBondContact CG1-O 3.39Å; A577-R583 PolarHBondContact N-O 3.1Å; A577-R583 WeakPolarHBondContact O-CG 3.41Å; A577-R583 PolarHBondContact O-N 3.42Å; A577-R583 VanDerWaalsContact O-O 3.06Å
584C94.5Very high92.9Very high30 Ų3078.5 Ų78.520%0.20340%0.398CS..EExtended strand (participates in β ladder)trans-73.2155.9169.8-59.80000111.7G575 Y588 H589 C598G575-C584 WeakPolarHBondContact O-CA 3.44Å; C584-Y588 VanDerWaalsContact CB-O 3.24Å; C584-Y588 WeakPolarHBondContact CB-O 3.3Å; C584-H589 VanDerWaalsContact SG-C 3.58Å; C584-C598 WeakPolarHBondContact CA-SG 3.06Å; C584-C598 HydrophobicContact CB-CB 3.78Å; C584-C598 WeakPolarHBondContact CB-SG 3.19Å; C584-C598 WeakPolarHBondContact SG-CB 3.34Å; C584-C598 CovalentContact SG-SG 2.04Å; C584-C598 PolarHBondContact SG-SG 2.04Å
585Q94Very high92.7Very high95 Ų9576.9 Ų76.944%0.44439%0.394SS..PPolyproline II helixtrans-75152.8171.4-174.4174.23.500110.4G575 A577 G587 Y588G575-Q585 PolarHBondContact O-N 2.84Å; A577-Q585 HydrophobicContact CB-CB 4.1Å; Q585-G587 PolarHBondContact O-N 3.25Å; Q585-Y588 HydrophobicContact CB-CD2 4.07Å; Q585-Y588 HydrophobicContact CB-CE2 4.49Å; Q585-Y588 WeakPolarHBondContact O-CB 3.22Å; Q585-Y588 PolarHBondContact O-N 2.82Å
586D89.1Confident92.6Very high158 Ų15882 Ų8285%0.84542%0.421SS*.THydrogen-bonded Turntrans-50.9123.8177.9-46.1-50000111.6
587G89.5Confident92.5Very high41 Ų4181.8 Ų81.842%0.42342%0.42SS..THydrogen-bonded Turntrans85.214.3-174.300000115.8Q585 K600 D601Q585-G587 PolarHBondContact O-N 3.25Å; G587-K600 WeakPolarHBondContact O-CG 3.08Å; G587-D601 PolarHBondContact O-N 3.49Å; G587-D601 VanDerWaalsContact O-N 3.12Å
588Y93.3Very high92.6Very high62 Ų6281 Ų8124%0.24341%0.413CS..EExtended strand (participates in β ladder)trans-123.4138.2169.6-67.9-114.1000110.5G575 C584 Q585 C598 T599 K600G575-Y588 VanDerWaalsContact CA-CD1 3.48Å; G575-Y588 VanDerWaalsContact CA-CE1 3.46Å; C584-Y588 VanDerWaalsContact CB-O 3.24Å; C584-Y588 WeakPolarHBondContact CB-O 3.3Å; Q585-Y588 HydrophobicContact CB-CD2 4.07Å; Q585-Y588 HydrophobicContact CB-CE2 4.49Å; Q585-Y588 WeakPolarHBondContact O-CB 3.22Å; Q585-Y588 PolarHBondContact O-N 2.82Å; Y588-C598 HydrophobicContact CD1-CB 4.45Å; Y588-T599 CarbonylContact C-O 3.29Å; Y588-T599 VanDerWaalsContact CA-O 3.24Å; Y588-T599 WeakPolarHBondContact CA-O 3.34Å; Y588-T599 VanDerWaalsContact CD1-C 3.4Å; Y588-K600 HydrophobicContact CD1-CB 4.02Å; Y588-K600 VanDerWaalsContact CD1-N 3.28Å; Y588-K600 HydrophobicContact CE1-CB 3.82Å; Y588-K600 HydrophobicContact CE2-CB 4.47Å; Y588-K600 HydrophobicContact CG-CB 4.4Å
589H90.4Very high92.5Very high81 Ų8182.7 Ų82.738%0.37542%0.42SS..EExtended strand (participates in β ladder)trans-101.5155.6171.958.9-103.8000111.6C584 C598 T599 D601C584-H589 VanDerWaalsContact SG-C 3.58Å; H589-C598 CarbonylContact O-C 3.59Å; H589-C598 VanDerWaalsContact O-CA 3.28Å; H589-C598 WeakPolarHBondContact O-CA 3.46Å; H589-T599 PolarHBondContact CD2-OG1 3.01Å; H589-T599 PolarHBondContact N-O 2.84Å; H589-T599 PolarHBondContact ND1-O 3.25Å; H589-T599 PolarHBondContact NE2-OG1 3.05Å; H589-T599 PolarHBondContact O-N 2.72Å; H589-D601 IonicContact CE1-OD1 3.61Å; H589-D601 IonicContact CG-OD1 3.14Å; H589-D601 IonicContact ND1-OD1 2.73Å; H589-D601 PolarHBondContact ND1-OD1 2.69Å
590Q92.7Very high92.2Very high157 Ų15784.7 Ų84.773%0.73443%0.425SS*.EExtended strand (participates in β ladder)trans-74.7140177-172.8176.9-0.800111.5P597Q590-P597 CarbonylContact C-O 3.53Å; Q590-P597 WeakPolarHBondContact CA-O 3.38Å
591T91.2Very high91.1Very high37 Ų3785.6 Ų85.623%0.22743%0.429CS..  trans-110.8170.9177.389.80000112S593 N596 P597 T599T591-S593 VanDerWaalsContact C-N 3.27Å; T591-S593 WeakPolarHBondContact OG1-CB 3.37Å; T591-S593 PolarHBondContact OG1-N 3.08Å; T591-N596 WeakPolarHBondContact CG2-O 3.26Å; T591-N596 PolarHBondContact OG1-O 2.67Å; T591-P597 PolarHBondContact N-O 2.97Å; T591-T599 HydrophobicContact CG2-CG2 3.86Å; T591-T599 WeakPolarHBondContact CG2-OG1 3.27Å
592R91.2Very high89.4Confident257 Ų25794.9 Ų94.997%0.9747%0.469SS*.SBendtrans-81.61.9170.4-62-177.8-178.8174.20.3113.6
593S89.7Confident87.3Confident45 Ų4596.8 Ų96.832%0.31548%0.484SS..  trans-93.6121.5-175.9-177.40000112.3T591 L595 N596 P597T591-S593 VanDerWaalsContact C-N 3.27Å; T591-S593 WeakPolarHBondContact OG1-CB 3.37Å; T591-S593 PolarHBondContact OG1-N 3.08Å; S593-L595 PolarHBondContact O-N 2.7Å; S593-L595 PolarHBondContact OG-N 2.78Å; S593-N596 CarbonylContact O-C 3.44Å; S593-N596 PolarHBondContact OG-N 2.57Å; S593-P597 VanDerWaalsContact O-CA 3.23Å; S593-P597 WeakPolarHBondContact O-CA 3.32Å
594P91.1Very high84.7Confident83 Ų8391.6 Ų91.654%0.53947%0.474SS..SBendtrans-65.1-21.2172.2-22.334.4000113.9K573K573-P594 PolarHBondContact NZ-O 3.33Å
595L89.8Confident81.8Confident136 Ų136102.4 Ų102.471%0.71251%0.51SS*.SBendtrans-79.7-51.5178.8-64.7175.9000111S593 P597S593-L595 PolarHBondContact O-N 2.7Å; S593-L595 PolarHBondContact OG-N 2.78Å; L595-P597 VanDerWaalsContact C-CD 3.44Å; L595-P597 VanDerWaalsContact O-CD 3.23Å; L595-P597 WeakPolarHBondContact O-CD 3.44Å
596N91.3Very high79Confident110 Ų110102.3 Ų102.359%0.58853%0.526SS*.SBendtrans-117.771.7-179.3-66.2-30.4000110.2T591 S593 C598T591-N596 WeakPolarHBondContact CG2-O 3.26Å; T591-N596 PolarHBondContact OG1-O 2.67Å; S593-N596 CarbonylContact O-C 3.44Å; S593-N596 PolarHBondContact OG-N 2.57Å; N596-C598 PolarHBondContact O-N 2.77Å
597P93.8Very high76.4Confident8 Ų899.7 Ų99.75%0.05252%0.515CS..  trans-72-14.1-169.230.1-38.2000114.5I555 K573 V576 Q590 T591 S593 L595I555-P597 HydrophobicContact CG2-CB 3.61Å; I555-P597 HydrophobicContact CG2-CG 4.11Å; K573-P597 HydrophobicContact CD-CG 4.16Å; V576-P597 HydrophobicContact CG2-CG 3.87Å; Q590-P597 CarbonylContact C-O 3.53Å; Q590-P597 WeakPolarHBondContact CA-O 3.38Å; T591-P597 PolarHBondContact N-O 2.97Å; S593-P597 VanDerWaalsContact O-CA 3.23Å; S593-P597 WeakPolarHBondContact O-CA 3.32Å; L595-P597 VanDerWaalsContact C-CD 3.44Å; L595-P597 VanDerWaalsContact O-CD 3.23Å; L595-P597 WeakPolarHBondContact O-CD 3.44Å
598C94.5Very high73.8Confident11 Ų11102.5 Ų102.57%0.07453%0.534CS..EExtended strand (participates in β ladder)trans-132.3127.2174-65.40000109.5G575 V576 C584 Y588 H589 N596G575-C598 VanDerWaalsContact O-CB 3.23Å; G575-C598 WeakPolarHBondContact O-CB 3.24Å; V576-C598 HydrophobicContact CG2-CB 4.19Å; C584-C598 WeakPolarHBondContact CA-SG 3.06Å; C584-C598 HydrophobicContact CB-CB 3.78Å; C584-C598 WeakPolarHBondContact CB-SG 3.19Å; C584-C598 WeakPolarHBondContact SG-CB 3.34Å; C584-C598 CovalentContact SG-SG 2.04Å; C584-C598 PolarHBondContact SG-SG 2.04Å; Y588-C598 HydrophobicContact CD1-CB 4.45Å; H589-C598 CarbonylContact O-C 3.59Å; H589-C598 VanDerWaalsContact O-CA 3.28Å; H589-C598 WeakPolarHBondContact O-CA 3.46Å; N596-C598 PolarHBondContact O-N 2.77Å
599T91.6Very high71.1Confident50 Ų50107.1 Ų107.131%0.30756%0.562SS.*EExtended strand (participates in β ladder)trans-121.6146.5174.840.90000111.3Y588 H589 T591Y588-T599 CarbonylContact C-O 3.29Å; Y588-T599 VanDerWaalsContact CA-O 3.24Å; Y588-T599 WeakPolarHBondContact CA-O 3.34Å; Y588-T599 VanDerWaalsContact CD1-C 3.4Å; H589-T599 PolarHBondContact CD2-OG1 3.01Å; H589-T599 PolarHBondContact N-O 2.84Å; H589-T599 PolarHBondContact ND1-O 3.25Å; H589-T599 PolarHBondContact NE2-OG1 3.05Å; H589-T599 PolarHBondContact O-N 2.72Å; T591-T599 HydrophobicContact CG2-CG2 3.86Å; T591-T599 WeakPolarHBondContact CG2-OG1 3.27Å
600K85.7Confident68.4Low122 Ų122107.2 Ų107.253%0.5358%0.578SS.*EExtended strand (participates in β ladder)trans-69.1141.5-177.5-171.3177.3178.41800110.6G587 Y588 F602G587-K600 WeakPolarHBondContact O-CG 3.08Å; Y588-K600 HydrophobicContact CD1-CB 4.02Å; Y588-K600 VanDerWaalsContact CD1-N 3.28Å; Y588-K600 HydrophobicContact CE1-CB 3.82Å; Y588-K600 HydrophobicContact CE2-CB 4.47Å; Y588-K600 HydrophobicContact CG-CB 4.4Å; K600-F602 WeakPolarHBondContact O-CD2 3.47Å; K600-F602 PolarHBondContact O-N 3.43Å
601D73.6Confident65.8Low54 Ų54108.1 Ų108.129%0.28958%0.581SS.*  trans-64.8114.2170.8-68.4-54.1000111.4G587 H589 T603 S604G587-D601 PolarHBondContact O-N 3.49Å; G587-D601 VanDerWaalsContact O-N 3.12Å; H589-D601 IonicContact CE1-OD1 3.61Å; H589-D601 IonicContact CG-OD1 3.14Å; H589-D601 IonicContact ND1-OD1 2.73Å; H589-D601 PolarHBondContact ND1-OD1 2.69Å; D601-T603 PolarHBondContact O-N 2.72Å; D601-S604 PolarHBondContact O-OG 3.26Å
602F61.4Low63.5Low195 Ų195112.8 Ų112.886%0.85561%0.61SS**SBendtrans-72.7-10.4174-74.1-84.1000112.9K600 S604K600-F602 WeakPolarHBondContact O-CD2 3.47Å; K600-F602 PolarHBondContact O-N 3.43Å; F602-S604 VanDerWaalsContact C-N 3.27Å; F602-S604 PolarHBondContact O-N 2.98Å
603T49.9Very low61Low133 Ų133107.1 Ų107.182%0.81661%0.606SS**SBendtrans-83.528.8-179.143.90000114.3D601D601-T603 PolarHBondContact O-N 2.72Å
604S40.3Very low58.8Low59 Ų59107.9 Ų107.941%0.41362%0.621SS.*  trans-148.448.2-179.359.30000115.7D601 F602 A606D601-S604 PolarHBondContact O-OG 3.26Å; F602-S604 VanDerWaalsContact C-N 3.27Å; F602-S604 PolarHBondContact O-N 2.98Å; S604-A606 PolarHBondContact O-N 3Å
605R34.6Very low56.7Low257 Ų257109.8 Ų109.897%0.9763%0.627SS**THydrogen-bonded Turntrans-71.4-2169.3-161.7167.7-179.9166.4-0.6113.8
606A34.1Very low55.1Low93 Ų93110.4 Ų110.477%0.76963%0.629SS**THydrogen-bonded Turntrans-137.234.3-171.800000114.9S604S604-A606 PolarHBondContact O-N 3Å
607V35.9Very low53.9Low102 Ų102112.3 Ų112.362%0.61864%0.64SS**  trans-126.571.4165.2-166.60000110.5L609V607-L609 HydrophobicContact CG1-CD2 3.94Å; V607-L609 HydrophobicContact CG1-CG 4.18Å; V607-L609 PolarHBondContact O-N 2.91Å
608A33.3Very low52.7Low100 Ų100115.1 Ų115.183%0.82666%0.659SS**  trans-68.4109152.400000106.3A610A608-A610 PolarHBondContact O-N 3.46Å
609L37.4Very low51.4Low159 Ų159117.3 Ų117.383%0.83267%0.673SS**  trans-60.695.2-173-81.5166.4000111.6V607 H611V607-L609 HydrophobicContact CG1-CD2 3.94Å; V607-L609 HydrophobicContact CG1-CG 4.18Å; V607-L609 PolarHBondContact O-N 2.91Å; L609-H611 PolarHBondContact O-N 3.46Å
610A34Very low50.2Low84 Ų84121.1 Ų121.169%0.69470%0.699SS**  trans-65.2113.3166.900000108.4A608 T612A608-A610 PolarHBondContact O-N 3.46Å; A610-T612 PolarHBondContact O-N 3.29Å
611H37.1Very low49.2Very low175 Ų175116.8 Ų116.881%0.8168%0.683SS**  trans32.286.7144.5-69.3-131.3000115.3L609 P613L609-H611 PolarHBondContact O-N 3.46Å; H611-P613 WeakPolarHBondContact O-CD 3.31Å
612T43.4Very low48.7Very low135 Ų135116.6 Ų116.683%0.82869%0.686SS**  trans-66.8111.5148.839.20000107.6A610 G614A610-T612 PolarHBondContact O-N 3.29Å; T612-G614 PolarHBondContact O-N 3.48Å
613P39.8Very low48.6Very low138 Ų138111.9 Ų111.990%0.89667%0.674SS**  trans-82.876.2-179.3-0.121.2000107.6H611H611-P613 WeakPolarHBondContact O-CD 3.31Å
614G42.1Very low48.8Very low61 Ų61109.3 Ų109.363%0.62966%0.655SS**  trans-157.142.4-16000000115.3T612T612-G614 PolarHBondContact O-N 3.48Å
615D48.2Very low49.6Very low123 Ų123116.2 Ų116.266%0.65868%0.677SS**  trans-154.5102.3155.1-121.6-19.9000109.1
616I55.5Low50.8Low149 Ų149109 Ų10976%0.76466%0.655SS**THydrogen-bonded Turntrans-84.8132.5-179.7-59.4173.7000107.8
617N66.7Low52.6Low151 Ų151113.4 Ų113.481%0.80765%0.651SS**THydrogen-bonded Turntrans87.636.4179.6-47.9-51.6000118.8
618C68.4Low54.7Low67 Ų67109 Ų10945%0.45362%0.624SS.*  trans-64.6128.8158-82.50000111C719C618-C719 VanDerWaalsContact CA-SG 3.55Å; C618-C719 HydrophobicContact CB-CB 3.91Å; C618-C719 WeakPolarHBondContact CB-SG 3.38Å; C618-C719 WeakPolarHBondContact SG-CB 3.3Å; C618-C719 CovalentContact SG-SG 2.04Å; C618-C719 PolarHBondContact SG-SG 3.42Å
619P67.2Low57.3Low57 Ų57109.8 Ų109.837%0.3761%0.609SS.*  trans-74.1154.8-177.729.9-35.6000112.8C621 T751P619-C621 PolarHBondContact O-N 3.25Å; P619-T751 HydrophobicContact CG-CG2 4.09Å
620P66.1Low59.7Low130 Ų130103 Ų10384%0.84457%0.574SS**  trans-6994.3-179.828.4-35.3000111.8
621C63.9Low62.3Low31 Ų31104.3 Ų104.321%0.20956%0.563CS.*  trans-81.7156.2178.445.60000113.6P619 T623 C721P619-C621 PolarHBondContact O-N 3.25Å; C621-T623 PolarHBondContact O-N 3.14Å; C621-T623 VanDerWaalsContact SG-CG2 3.54Å; C621-C721 HydrophobicContact CB-CB 3.36Å; C621-C721 WeakPolarHBondContact CB-SG 3.38Å; C621-C721 WeakPolarHBondContact SG-CB 3.42Å; C621-C721 CovalentContact SG-SG 2.03Å; C621-C721 PolarHBondContact SG-SG 3.29Å
622S63.6Low64.7Low49 Ų4998.8 Ų98.834%0.34354%0.537SS..  trans-74.958.9178.4-1580000113.3N624 T751S622-N624 PolarHBondContact O-N 2.92Å; S622-T751 PolarHBondContact N-O 3.21Å
623T58.3Low66.8Low97 Ų9792.3 Ų92.360%0.59550%0.498SS*.  trans-63.911.5175.657.70000114.5C621 K625 C721C621-T623 PolarHBondContact O-N 3.14Å; C621-T623 VanDerWaalsContact SG-CG2 3.54Å; T623-K625 PolarHBondContact O-N 3.1Å; T623-C721 VanDerWaalsContact CG2-SG 3.53Å
624N55.4Low69.2Low79 Ų7986.1 Ų86.142%0.42246%0.457SS..  trans-74.696.5-158.2-162.7-31.8000111S622 E626S622-N624 PolarHBondContact O-N 2.92Å; N624-E626 PolarHBondContact O-N 2.89Å; N624-E626 VanDerWaalsContact OD1-CB 3.32Å; N624-E626 WeakPolarHBondContact OD1-CB 3.45Å; N624-E626 VanDerWaalsContact OD1-CG 3.32Å; N624-E626 WeakPolarHBondContact OD1-CG 3.26Å; N624-E626 PolarHBondContact OD1-N 3.43Å
625K55.9Low71.2Confident204 Ų20487.4 Ų87.489%0.88744%0.443SS*.  trans-62.40.1-178-62.6175.2-178.1172.70114.2T623T623-K625 PolarHBondContact O-N 3.1Å
626E61.5Low73Confident105 Ų10582.8 Ų82.849%0.49142%0.417SS..SBendtrans-65.6148.5-179.1-81.2-161.8176.100115N624 I628 K629N624-E626 PolarHBondContact O-N 2.89Å; N624-E626 VanDerWaalsContact OD1-CB 3.32Å; N624-E626 WeakPolarHBondContact OD1-CB 3.45Å; N624-E626 VanDerWaalsContact OD1-CG 3.32Å; N624-E626 WeakPolarHBondContact OD1-CG 3.26Å; N624-E626 PolarHBondContact OD1-N 3.43Å; E626-I628 PolarHBondContact O-N 3.28Å; E626-K629 IonicContact OE1-NZ 2.73Å; E626-K629 WeakPolarHBondContact OE2-CE 3.36Å; E626-K629 IonicContact OE2-NZ 3.42Å; E626-K629 PolarHBondContact OE2-NZ 3.03Å
627R70.3Confident74.2Confident186 Ų18676.4 Ų76.470%0.70239%0.385SS*.PPolyproline II helixtrans-59.7123.1169.3-67.2168.6167.7173.9-5110.7K629R627-K629 PolarHBondContact O-N 2.9Å
628I80.8Confident75.1Confident9 Ų969.2 Ų69.25%0.04635%0.346CS..PPolyproline II helixtrans-51.2123.6175.8-60168.7000110.9E626 K632 F633 L731 V733 L756 R765 F769E626-I628 PolarHBondContact O-N 3.28Å; I628-K632 HydrophobicContact CG2-CB 4.4Å; I628-F633 HydrophobicContact CG2-CB 4.27Å; I628-L731 HydrophobicContact CD1-CD2 3.36Å; I628-L731 HydrophobicContact CD1-CG 4.01Å; I628-V733 HydrophobicContact CD1-CG2 3.7Å; I628-L756 HydrophobicContact CD1-CD1 4.28Å; I628-L756 HydrophobicContact CG1-CD1 4.22Å; I628-R765 VanDerWaalsContact O-CZ 3.27Å; I628-R765 PolarHBondContact O-NE 2.9Å; I628-R765 PolarHBondContact O-NH2 3.16Å; I628-F769 HydrophobicContact CG2-CE2 4.05Å; I628-F769 WeakPolarHBondContact O-CE2 3.13Å; I628-F769 WeakPolarHBondContact O-CZ 3.36Å
629K87.3Confident76.1Confident117 Ų11766 Ų6651%0.50933%0.325SS..PPolyproline II helixtrans-94.4151.3174.4-59169.5-168.7164.30108.5E626 R627 K631 K632 F633E626-K629 IonicContact OE1-NZ 2.73Å; E626-K629 WeakPolarHBondContact OE2-CE 3.36Å; E626-K629 IonicContact OE2-NZ 3.42Å; E626-K629 PolarHBondContact OE2-NZ 3.03Å; R627-K629 PolarHBondContact O-N 2.9Å; K629-K631 PolarHBondContact O-N 3.02Å; K629-K631 VanDerWaalsContact O-N 3.16Å; K629-K632 PolarHBondContact O-N 3.16Å; K629-F633 PolarHBondContact O-N 2.91Å
630L88.2Confident77.2Confident17 Ų1763.3 Ų63.39%0.08931%0.307CS..Hα-helixtrans-55-37.7-176.4-178.564.6000112.5K632 F633 C634 F769 R772 A777 F781L630-K632 VanDerWaalsContact C-N 3.29Å; L630-K632 PolarHBondContact O-N 3.49Å; L630-F633 HydrophobicContact CD1-CD1 4.14Å; L630-F633 WeakPolarHBondContact O-CB 3.42Å; L630-F633 PolarHBondContact O-N 2.68Å; L630-F633 VanDerWaalsContact O-N 3.14Å; L630-C634 PolarHBondContact O-N 3.26Å; L630-C634 PolarHBondContact O-SG 2.62Å; L630-C634 VanDerWaalsContact O-SG 3.39Å; L630-F769 HydrophobicContact CB-CD1 4.17Å; L630-F769 HydrophobicContact CB-CE1 3.98Å; L630-F769 HydrophobicContact CB-CZ 4.34Å; L630-F769 HydrophobicContact CD1-CB 3.84Å; L630-F769 HydrophobicContact CD1-CD1 3.76Å; L630-F769 HydrophobicContact CD1-CE1 4.44Å; L630-F769 HydrophobicContact CD1-CG 3.8Å; L630-R772 HydrophobicContact CD2-CB 4.41Å; L630-A777 HydrophobicContact CD2-CB 4.48Å; L630-F781 HydrophobicContact CD2-CE2 4.19Å; L630-F781 HydrophobicContact CG-CE2 4.08Å
631K88.4Confident78.4Confident110 Ų11057.9 Ų57.948%0.47827%0.27SS..Hα-helixtrans-55.7-36.2173.7-176.2172.7179.9178.70113.5K629 R635 F781K629-K631 PolarHBondContact O-N 3.02Å; K629-K631 VanDerWaalsContact O-N 3.16Å; K631-R635 VanDerWaalsContact CE-CZ 3.49Å; K631-R635 WeakPolarHBondContact O-CB 3.5Å; K631-R635 VanDerWaalsContact O-CG 3.24Å; K631-R635 WeakPolarHBondContact O-CG 3.24Å; K631-R635 PolarHBondContact O-N 3.2Å; K631-F781 HydrophobicContact CB-CD1 4.01Å; K631-F781 HydrophobicContact CB-CE1 3.82Å; K631-F781 HydrophobicContact CB-CG 4.5Å; K631-F781 HydrophobicContact CB-CZ 4.17Å; K631-F781 HydrophobicContact CD-CD1 4.22Å; K631-F781 HydrophobicContact CD-CE1 4.22Å; K631-F781 HydrophobicContact CG-CD1 3.72Å; K631-F781 HydrophobicContact CG-CE1 3.93Å; K631-F781 HydrophobicContact CG-CG 4.36Å
632K86.8Confident79.6Confident59 Ų5956.4 Ų56.426%0.25726%0.26SS..Hα-helixtrans-76.5-38176.3-172.2172.1-177.6175.60111.5I628 K629 L630 V733I628-K632 HydrophobicContact CG2-CB 4.4Å; K629-K632 PolarHBondContact O-N 3.16Å; L630-K632 VanDerWaalsContact C-N 3.29Å; L630-K632 PolarHBondContact O-N 3.49Å; K632-V733 HydrophobicContact CG-CG1 4.33Å
633F89Confident80.9Confident0 Ų054.3 Ų54.30%025%0.246CC..Hα-helixtrans-60.6-47.9174.3-179.7-91.9000111.6I628 K629 L630 R635 V639 W664 R665 L766 F769 E773I628-F633 HydrophobicContact CG2-CB 4.27Å; K629-F633 PolarHBondContact O-N 2.91Å; L630-F633 HydrophobicContact CD1-CD1 4.14Å; L630-F633 WeakPolarHBondContact O-CB 3.42Å; L630-F633 PolarHBondContact O-N 2.68Å; L630-F633 VanDerWaalsContact O-N 3.14Å; F633-R635 VanDerWaalsContact C-N 3.35Å; F633-R635 PolarHBondContact O-N 2.93Å; F633-V639 HydrophobicContact CD2-CB 4.27Å; F633-V639 HydrophobicContact CD2-CG1 4.15Å; F633-V639 HydrophobicContact CD2-CG2 4.05Å; F633-V639 HydrophobicContact CE2-CB 4.25Å; F633-V639 HydrophobicContact CE2-CG1 4.23Å; F633-V639 HydrophobicContact CE2-CG2 4.45Å; F633-W664 HydrophobicContact CE2-CB 4.15Å; F633-R665 HydrophobicContact CE1-CB 4.27Å; F633-R665 HydrophobicContact CE1-CG 4.44Å; F633-R665 HydrophobicContact CE2-CB 4.02Å; F633-R665 HydrophobicContact CZ-CB 3.77Å; F633-R665 HydrophobicContact CZ-CG 4.41Å; F633-R665 WeakPolarHBondContact O-CD 3.39Å; F633-R665 PolarHBondContact O-NE 3.46Å; F633-R665 PolarHBondContact O-NH1 2.94Å; F633-L766 HydrophobicContact CD2-CD2 4.02Å; F633-L766 HydrophobicContact CE2-CD2 4.03Å; F633-F769 HydrophobicContact CB-CD2 3.9Å; F633-F769 HydrophobicContact CB-CE2 4.46Å; F633-F769 HydrophobicContact CD1-CB 3.8Å; F633-F769 HydrophobicContact CD2-CB 4.13Å; F633-F769 AromaticContact CD2-CD2 3.99Å; F633-F769 HydrophobicContact CD2-CD2 3.99Å; F633-F769 HydrophobicContact CE1-CB 3.82Å; F633-F769 HydrophobicContact CE2-CB 4.14Å; F633-F769 HydrophobicContact CG-CB 3.96Å; F633-F769 AromaticContact CG-CD2 3.92Å; F633-F769 HydrophobicContact CG-CD2 3.92Å; F633-F769 HydrophobicContact CG-CG 4.34Å; F633-F769 HydrophobicContact CZ-CB 3.99Å; F633-E773 HydrophobicContact CE1-CB 4.37Å; F633-E773 WeakPolarHBondContact CE1-OE2 3.28Å
634C88.6Confident82.4Confident7 Ų749.7 Ų49.75%0.04722%0.218CC..Hα-helixtrans-74.7-14.3-178-63.90000115.5L630 R665 C778 F781L630-C634 PolarHBondContact O-N 3.26Å; L630-C634 PolarHBondContact O-SG 2.62Å; L630-C634 VanDerWaalsContact O-SG 3.39Å; C634-R665 VanDerWaalsContact C-NH1 3.27Å; C634-R665 VanDerWaalsContact O-CZ 3.3Å; C634-R665 PolarHBondContact O-NH1 2.86Å; C634-R665 PolarHBondContact O-NH2 2.94Å; C634-C778 HydrophobicContact CB-CB 3.5Å; C634-C778 WeakPolarHBondContact CB-SG 3.45Å; C634-C778 WeakPolarHBondContact SG-CA 3.39Å; C634-C778 WeakPolarHBondContact SG-CB 3.23Å; C634-C778 CovalentContact SG-SG 2.04Å; C634-C778 PolarHBondContact SG-SG 3.07Å; C634-F781 HydrophobicContact CB-CB 3.94Å; C634-F781 HydrophobicContact CB-CD2 3.65Å; C634-F781 HydrophobicContact CB-CG 4.19Å
635R85.7Confident84Confident88 Ų8850.7 Ų50.733%0.33222%0.218SC..Hα-helixtrans-98.4-14.2-176.5-81.1-175.9172.7-144.5-2.8115.5K631 F633 F781 E783K631-R635 VanDerWaalsContact CE-CZ 3.49Å; K631-R635 WeakPolarHBondContact O-CB 3.5Å; K631-R635 VanDerWaalsContact O-CG 3.24Å; K631-R635 WeakPolarHBondContact O-CG 3.24Å; K631-R635 PolarHBondContact O-N 3.2Å; F633-R635 VanDerWaalsContact C-N 3.35Å; F633-R635 PolarHBondContact O-N 2.93Å; R635-F781 HydrophobicContact CG-CB 4.26Å; R635-E783 IonicContact CZ-OE1 3.79Å; R635-E783 IonicContact CZ-OE2 3.81Å; R635-E783 IonicContact NH1-OE1 3.07Å; R635-E783 PolarHBondContact NH1-OE1 2.85Å; R635-E783 IonicContact NH1-OE2 2.98Å; R635-E783 PolarHBondContact NH1-OE2 2.73Å; R635-E783 VanDerWaalsContact NH1-OE2 3.09Å; R635-E783 IonicContact NH2-OE1 3.95Å; R635-E783 PolarHBondContact NH2-OE1 3.27Å; R635-E783 IonicContact NH2-OE2 3.61Å
636K85.3Confident85.5Confident26 Ų2641.8 Ų41.811%0.11318%0.182CC..SBendtrans-103.7134.3-174.8-75.7-68.9-153.9167.70110.6A638 R665 V733 T734 D735 K752K636-A638 VanDerWaalsContact C-N 3.26Å; K636-A638 PolarHBondContact O-N 3.32Å; K636-R665 PolarHBondContact O-NH1 3.46Å; K636-V733 HydrophobicContact CB-CG1 3.94Å; K636-V733 HydrophobicContact CG-CG1 3.69Å; K636-T734 CarbonylContact C-O 3.5Å; K636-D735 VanDerWaalsContact CD-CG 3.46Å; K636-D735 VanDerWaalsContact CD-OD1 3.23Å; K636-D735 WeakPolarHBondContact CD-OD1 3.4Å; K636-D735 VanDerWaalsContact CD-OD2 3.3Å; K636-D735 WeakPolarHBondContact CD-OD2 3.3Å; K636-D735 WeakPolarHBondContact CE-OD2 2.96Å; K636-D735 IonicContact NZ-OD2 2.73Å; K636-D735 PolarHBondContact NZ-OD2 2.81Å; K636-K752 PolarHBondContact NZ-O 3.45Å
637D81.3Confident86.8Confident15 Ų1543.5 Ų43.58%0.0818%0.183CC..SBendtrans-63.8-28.3-170.5-61.8-54000113.5I666 N667 T734 D735 F736 K786D637-I666 CarbonylContact O-C 3.55Å; D637-I666 WeakPolarHBondContact O-CA 3.18Å; D637-N667 HydrophobicContact CB-CB 4.3Å; D637-N667 PolarHBondContact O-N 3.06Å; D637-N667 PolarHBondContact OD1-ND2 3.04Å; D637-T734 PolarHBondContact N-O 2.92Å; D637-T734 VanDerWaalsContact N-O 3.1Å; D637-D735 PolarHBondContact N-OD1 3.1Å; D637-D735 WeakPolarHBondContact OD2-CB 3.23Å; D637-F736 HydrophobicContact CB-CD2 3.55Å; D637-F736 HydrophobicContact CB-CE2 3.98Å; D637-F736 HydrophobicContact CB-CG 4.24Å; D637-F736 PolarHBondContact OD2-N 3.2Å; D637-K786 IonicContact OD1-NZ 2.76Å; D637-K786 IonicContact OD2-NZ 3.3Å; D637-K786 PolarHBondContact OD2-NZ 3.48Å
638A85Confident87.5Confident0 Ų035.9 Ų35.90%016%0.156CC..EExtended strand (participates in β ladder)trans-140.5142.4173.500000113.5K636 F640 R665 T734 F736K636-A638 VanDerWaalsContact C-N 3.26Å; K636-A638 PolarHBondContact O-N 3.32Å; A638-F640 HydrophobicContact CB-CD1 3.91Å; A638-F640 HydrophobicContact CB-CE1 3.82Å; A638-R665 WeakPolarHBondContact CA-O 3.06Å; A638-T734 HydrophobicContact CB-CG2 4.06Å; A638-T734 PolarHBondContact N-O 3.33Å; A638-T734 PolarHBondContact O-N 2.86Å; A638-F736 HydrophobicContact CB-CE1 4.29Å; A638-F736 HydrophobicContact CB-CE2 4.47Å; A638-F736 HydrophobicContact CB-CZ 3.92Å
639V89.7Confident87.6Confident0 Ų040.6 Ų40.60%018%0.181CC..EExtended strand (participates in β ladder)trans-135119.7171.1-177.20000109F633 W664 R665 L731 I732 V733 L766F633-V639 HydrophobicContact CD2-CB 4.27Å; F633-V639 HydrophobicContact CD2-CG1 4.15Å; F633-V639 HydrophobicContact CD2-CG2 4.05Å; F633-V639 HydrophobicContact CE2-CB 4.25Å; F633-V639 HydrophobicContact CE2-CG1 4.23Å; F633-V639 HydrophobicContact CE2-CG2 4.45Å; V639-W664 HydrophobicContact CB-CB 4.41Å; V639-W664 HydrophobicContact CG1-CB 4.13Å; V639-W664 CarbonylContact O-C 3.57Å; V639-W664 WeakPolarHBondContact O-CA 2.99Å; V639-W664 WeakPolarHBondContact O-CB 3.4Å; V639-W664 PolarHBondContact O-N 2.98Å; V639-R665 HydrophobicContact CB-CB 3.98Å; V639-R665 HydrophobicContact CG2-CB 4.24Å; V639-R665 PolarHBondContact N-O 2.69Å; V639-R665 PolarHBondContact O-N 2.93Å; V639-L731 HydrophobicContact CG1-CD1 3.83Å; V639-I732 WeakPolarHBondContact CA-O 3.45Å; V639-V733 HydrophobicContact CG1-CG2 4Å; V639-V733 HydrophobicContact CG2-CG1 4.39Å; V639-V733 HydrophobicContact CG2-CG2 4.25Å; V639-L766 HydrophobicContact CG1-CD2 4.38Å
640F89.8Confident87.2Confident0 Ų039 Ų390%017%0.174CC..EExtended strand (participates in β ladder)trans-154.9153.2-175.554.2-87.4000112.1A638 A642 M658 I660 Q662 I663 W679 I732 T734 F749A638-F640 HydrophobicContact CB-CD1 3.91Å; A638-F640 HydrophobicContact CB-CE1 3.82Å; F640-A642 HydrophobicContact CD2-CB 4.01Å; F640-A642 HydrophobicContact CE2-CB 4.14Å; F640-M658 HydrophobicContact CE2-CE 3.65Å; F640-M658 HydrophobicContact CE2-SD 3.73Å; F640-M658 HydrophobicContact CZ-CE 3.98Å; F640-M658 HydrophobicContact CZ-SD 4.36Å; F640-I660 HydrophobicContact CB-CG2 4.22Å; F640-I660 HydrophobicContact CD2-CD1 4.48Å; F640-I660 HydrophobicContact CD2-CG1 4.35Å; F640-I660 HydrophobicContact CD2-CG2 4.13Å; F640-I660 HydrophobicContact CE2-CD1 4.47Å; F640-I660 HydrophobicContact CE2-CG1 4.46Å; F640-I660 HydrophobicContact CG-CG2 4.44Å; F640-Q662 CarbonylContact C-O 3.57Å; F640-Q662 VanDerWaalsContact CA-O 3.3Å; F640-Q662 WeakPolarHBondContact CA-O 3.38Å; F640-I663 HydrophobicContact CB-CG1 4.27Å; F640-W679 AromaticContact CD1-CH2 3.92Å; F640-W679 HydrophobicContact CD1-CH2 3.92Å; F640-W679 HydrophobicContact CD1-CZ3 4.02Å; F640-W679 AromaticContact CE1-CH2 3.66Å; F640-W679 HydrophobicContact CE1-CH2 3.66Å; F640-W679 HydrophobicContact CE1-CZ3 4.25Å; F640-W679 HydrophobicContact CG-CZ3 4.36Å; F640-W679 HydrophobicContact CZ-CH2 4.06Å; F640-I732 HydrophobicContact CD2-CB 4.2Å; F640-I732 HydrophobicContact CE1-CB 4.46Å; F640-I732 HydrophobicContact CE1-CG2 4.11Å; F640-I732 HydrophobicContact CE2-CB 3.8Å; F640-I732 HydrophobicContact CE2-CD1 3.83Å; F640-I732 HydrophobicContact CE2-CG1 4.36Å; F640-I732 HydrophobicContact CE2-CG2 3.96Å; F640-I732 HydrophobicContact CZ-CB 3.94Å; F640-I732 HydrophobicContact CZ-CD1 4.44Å; F640-I732 HydrophobicContact CZ-CG2 3.59Å; F640-I732 PolarHBondContact N-O 3.09Å; F640-I732 PolarHBondContact O-N 3.04Å; F640-T734 HydrophobicContact CE1-CG2 4.07Å; F640-F749 HydrophobicContact CZ-CZ 4.28Å
641E90.6Very high86.5Confident17 Ų1746.4 Ų46.48%0.07921%0.209CC..EExtended strand (participates in β ladder)trans-88.8132.7167.4-174.1-173.5162.900109T661 Q662 Y730 W758E641-T661 PolarHBondContact O-N 2.88Å; E641-Q662 HydrophobicContact CB-CB 4.23Å; E641-Q662 PolarHBondContact N-O 2.73Å; E641-Q662 PolarHBondContact O-N 3.44Å; E641-Q662 VanDerWaalsContact O-N 3.07Å; E641-Y730 WeakPolarHBondContact CA-O 3.3Å; E641-W758 HydrophobicContact CB-CE3 4.39Å; E641-W758 HydrophobicContact CB-CZ3 4.36Å; E641-W758 VanDerWaalsContact CD-CE2 3.49Å; E641-W758 HydrophobicContact CG-CD2 3.98Å; E641-W758 HydrophobicContact CG-CE3 3.99Å; E641-W758 HydrophobicContact CG-CG 4.35Å; E641-W758 HydrophobicContact CG-CZ3 4.39Å; E641-W758 PolarHBondContact OE1-NE1 2.85Å; E641-W758 VanDerWaalsContact OE2-CE2 3.3Å; E641-W758 WeakPolarHBondContact OE2-CZ2 3.04Å
642A90Very high86.3Confident0 Ų047 Ų470%022%0.218CC..EExtended strand (participates in β ladder)trans-149.4161.9176.200000112F640 M658 H659 I660 S729 Y730 I732F640-A642 HydrophobicContact CD2-CB 4.01Å; F640-A642 HydrophobicContact CE2-CB 4.14Å; A642-M658 HydrophobicContact CB-CG 3.59Å; A642-M658 HydrophobicContact CB-SD 3.84Å; A642-H659 CarbonylContact C-O 3.58Å; A642-H659 WeakPolarHBondContact CA-O 2.99Å; A642-H659 VanDerWaalsContact CB-O 3.31Å; A642-H659 WeakPolarHBondContact CB-O 3.46Å; A642-I660 HydrophobicContact CB-CG1 4.39Å; A642-S729 CarbonylContact O-C 2.92Å; A642-S729 WeakPolarHBondContact O-CA 3.42Å; A642-Y730 PolarHBondContact N-O 3.37Å; A642-Y730 PolarHBondContact O-N 2.85Å; A642-I732 HydrophobicContact CB-CD1 4.08Å
643S91.2Very high86.2Confident5 Ų546.5 Ų46.54%0.03522%0.216CC..EExtended strand (participates in β ladder)trans-126.4141.917160.70000110.7K645 H659 V728S643-K645 PolarHBondContact OG-NZ 3.15Å; S643-H659 PolarHBondContact N-O 2.93Å; S643-H659 PolarHBondContact O-N 2.66Å; S643-V728 WeakPolarHBondContact CA-O 3.23Å; S643-V728 WeakPolarHBondContact CB-O 3.49Å
644F89.7Confident86Confident0 Ų046.5 Ų46.50%022%0.216CC..EExtended strand (participates in β ladder)trans-87.7138.1177.2-57.1-85000110.1F656 E657 M658 I724 L726 G727 Y730 I732 F749 I755F644-F656 HydrophobicContact CB-CD1 4.45Å; F644-F656 HydrophobicContact CD1-CB 3.79Å; F644-F656 HydrophobicContact CD1-CD1 4.28Å; F644-F656 HydrophobicContact CD1-CG 4.24Å; F644-F656 HydrophobicContact CE1-CB 4.39Å; F644-E657 CarbonylContact C-O 3.47Å; F644-E657 WeakPolarHBondContact CA-O 3.27Å; F644-M658 HydrophobicContact CD1-CB 4.06Å; F644-M658 HydrophobicContact CD1-CG 4.23Å; F644-M658 HydrophobicContact CE1-CB 4.15Å; F644-M658 HydrophobicContact CE1-CG 4.06Å; F644-M658 HydrophobicContact CE1-SD 4.07Å; F644-M658 HydrophobicContact CZ-SD 4.41Å; F644-I724 HydrophobicContact CB-CG2 4.08Å; F644-I724 HydrophobicContact CD1-CG2 4.32Å; F644-I724 HydrophobicContact CD2-CG2 3.37Å; F644-I724 HydrophobicContact CE1-CD1 4.2Å; F644-I724 HydrophobicContact CE2-CD1 4.16Å; F644-I724 HydrophobicContact CE2-CG1 4.09Å; F644-I724 HydrophobicContact CE2-CG2 3.78Å; F644-I724 HydrophobicContact CG-CG2 3.66Å; F644-I724 HydrophobicContact CZ-CD1 3.88Å; F644-I724 HydrophobicContact CZ-CG1 4.3Å; F644-I724 HydrophobicContact CZ-CG2 4.39Å; F644-L726 HydrophobicContact CB-CD2 3.76Å; F644-G727 PolarHBondContact O-N 3.33Å; F644-Y730 AromaticContact CD2-CD2 3.81Å; F644-Y730 HydrophobicContact CD2-CD2 3.81Å; F644-Y730 AromaticContact CD2-CE2 3.94Å; F644-Y730 HydrophobicContact CD2-CE2 3.94Å; F644-Y730 AromaticContact CE2-CD2 3.66Å; F644-Y730 HydrophobicContact CE2-CD2 3.66Å; F644-Y730 HydrophobicContact CE2-CE2 4.08Å; F644-Y730 HydrophobicContact CE2-CG 4.38Å; F644-I732 HydrophobicContact CE2-CD1 4.32Å; F644-I732 HydrophobicContact CZ-CD1 3.82Å; F644-F749 HydrophobicContact CE1-CE2 4.14Å; F644-F749 HydrophobicContact CZ-CE2 4.02Å; F644-I755 HydrophobicContact CZ-CD1 4.2Å
645K88.4Confident86Confident100 Ų10047.9 Ų47.944%0.43522%0.221SC..EExtended strand (participates in β ladder)trans-105.8-46.2-175.1-58.9-50.8-168.6-163.50112.9S643 E657 H659 L707S643-K645 PolarHBondContact OG-NZ 3.15Å; K645-E657 HydrophobicContact CB-CB 4.46Å; K645-E657 PolarHBondContact N-O 2.76Å; K645-H659 HydrophobicContact CD-CB 4.47Å; K645-H659 HydrophobicContact CG-CB 4.24Å; K645-L707 HydrophobicContact CG-CD2 3.77Å
646S87.4Confident86.1Confident17 Ų1743.9 Ų43.912%0.11921%0.206CC..EExtended strand (participates in β ladder)trans-133.4169.1-178.369.30000111.3F656 E657S646-F656 WeakPolarHBondContact O-CA 3.48Å; S646-E657 WeakPolarHBondContact CB-OE2 3.29Å; S646-E657 PolarHBondContact O-N 2.88Å; S646-E657 VanDerWaalsContact OG-CB 3.3Å; S646-E657 WeakPolarHBondContact OG-CB 3.38Å; S646-E657 VanDerWaalsContact OG-CG 3.26Å; S646-E657 WeakPolarHBondContact OG-CG 3.3Å; S646-E657 PolarHBondContact OG-OE2 2.04Å
647R88.6Confident86.3Confident141 Ų14143.3 Ų43.353%0.53220%0.203SC..EExtended strand (participates in β ladder)trans-145.5114.1173.6-178.3-174.165.2-167.9-1.8110.7L649 R655 F656R647-L649 HydrophobicContact CG-CD2 4.23Å; R647-R655 CarbonylContact C-O 3.52Å; R647-R655 VanDerWaalsContact CA-O 3.27Å; R647-R655 WeakPolarHBondContact CA-O 3.08Å; R647-F656 HydrophobicContact CB-CD1 3.87Å; R647-F656 HydrophobicContact CB-CE1 3.9Å; R647-F656 HydrophobicContact CG-CD1 3.97Å; R647-F656 HydrophobicContact CG-CE1 3.64Å; R647-F656 HydrophobicContact CG-CE2 4.33Å; R647-F656 HydrophobicContact CG-CG 4.45Å; R647-F656 HydrophobicContact CG-CZ 3.84Å
648E85Confident86.6Confident25 Ų2542.6 Ų42.612%0.11720%0.2CC..EExtended strand (participates in β ladder)trans-95.6147.5171.2-54.5162.7-168.800108.7R566 H650 A654 R655R566-E648 IonicContact CZ-OE1 3.58Å; R566-E648 IonicContact NE-OE1 3.92Å; R566-E648 PolarHBondContact NE-OE1 2.89Å; R566-E648 VanDerWaalsContact NE-OE1 3.07Å; R566-E648 IonicContact NH2-OE1 2.65Å; E648-H650 IonicContact OE2-NE2 2.69Å; E648-A654 WeakPolarHBondContact O-CA 3.48Å; E648-R655 HydrophobicContact CB-CB 4.18Å; E648-R655 PolarHBondContact N-O 2.78Å; E648-R655 PolarHBondContact O-N 3.07Å; E648-R655 IonicContact OE1-NH1 3.67Å; E648-R655 WeakPolarHBondContact OE2-CD 3.06Å; E648-R655 IonicContact OE2-CZ 3.87Å; E648-R655 IonicContact OE2-NE 3.8Å; E648-R655 IonicContact OE2-NH1 3.06Å; E648-R655 PolarHBondContact OE2-NH1 3.14Å
649L83.6Confident86.7Confident109 Ų10944.7 Ų44.757%0.57121%0.209SC*.EExtended strand (participates in β ladder)trans-119131.8-179.3-58.9176.6000109.9R647 A654 L714R647-L649 HydrophobicContact CG-CD2 4.23Å; L649-A654 HydrophobicContact CD2-CB 3.89Å; L649-L714 HydrophobicContact CD2-CD2 4.04Å
650H78.7Confident86.5Confident82 Ų8245.7 Ų45.738%0.3821%0.214SC..EExtended strand (participates in β ladder)trans-139.286.3-173.5-60-94.9000110.8E648 N652 M653 W711E648-H650 IonicContact OE2-NE2 2.69Å; H650-N652 PolarHBondContact O-N 2.73Å; H650-M653 CarbonylContact C-O 3.53Å; H650-M653 WeakPolarHBondContact CA-O 3.37Å; H650-M653 PolarHBondContact N-O 2.82Å; H650-M653 PolarHBondContact O-N 2.89Å; H650-W711 HydrophobicContact CB-CH2 4.37Å; H650-W711 HydrophobicContact CB-CZ3 4.07Å; H650-W711 AromaticContact CD2-CH2 3.44Å; H650-W711 VanDerWaalsContact CD2-CH2 3.44Å; H650-W711 WeakPolarHBondContact CD2-CH2 3.39Å; H650-W711 AromaticContact CD2-CZ3 3.41Å; H650-W711 VanDerWaalsContact CD2-CZ3 3.41Å; H650-W711 WeakPolarHBondContact CD2-CZ3 3.34Å; H650-W711 AromaticContact CG-CH2 3.84Å; H650-W711 AromaticContact CG-CZ3 3.87Å; H650-W711 AromaticContact NE2-CH2 3.7Å
651E73.7Confident86.3Confident173 Ų17348.9 Ų48.981%0.80823%0.234SC*.THydrogen-bonded Turntrans51.4-78.9176.5-62.4-178173.200116.1L714E651-L714 VanDerWaalsContact O-CD1 3.23Å; E651-L714 WeakPolarHBondContact O-CD1 3.32Å
652N83.1Confident85.9Confident124 Ų12450.8 Ų50.866%0.66324%0.243SC*.THydrogen-bonded Turntrans-108-4.6-179.5-70.4-60.2000113.7H650 L714H650-N652 PolarHBondContact O-N 2.73Å; N652-L714 WeakPolarHBondContact O-CB 3.41Å; N652-L714 PolarHBondContact O-N 3.37Å
653M84.8Confident85.7Confident47 Ų4752.1 Ų52.123%0.23225%0.25CC..EExtended strand (participates in β ladder)trans-129.3152.8-175.3-59.7-62.3-64.300111.6H650 W711 R713 L714 L748H650-M653 CarbonylContact C-O 3.53Å; H650-M653 WeakPolarHBondContact CA-O 3.37Å; H650-M653 PolarHBondContact N-O 2.82Å; H650-M653 PolarHBondContact O-N 2.89Å; M653-W711 HydrophobicContact CB-CE3 3.73Å; M653-W711 HydrophobicContact CB-CZ3 3.84Å; M653-W711 HydrophobicContact CE-CB 3.93Å; M653-R713 HydrophobicContact CE-CG 4.1Å; M653-R713 HydrophobicContact SD-CB 4.17Å; M653-R713 HydrophobicContact SD-CG 3.79Å; M653-L714 WeakPolarHBondContact O-CD1 3.26Å; M653-L748 HydrophobicContact CE-CD1 3.82Å
654A85.3Confident85.4Confident0 Ų052.2 Ų52.20%025%0.249CC..EExtended strand (participates in β ladder)trans-118.1143.216400000109.4E648 L649 F656 W711 V712 L714 L717E648-A654 WeakPolarHBondContact O-CA 3.48Å; L649-A654 HydrophobicContact CD2-CB 3.89Å; A654-F656 HydrophobicContact CB-CE2 3.97Å; A654-W711 CarbonylContact O-C 3.56Å; A654-W711 WeakPolarHBondContact O-CA 3.4Å; A654-V712 PolarHBondContact N-O 2.98Å; A654-V712 PolarHBondContact O-N 3.06Å; A654-L714 HydrophobicContact CB-CD2 4Å; A654-L714 HydrophobicContact CB-CG 4.43Å; A654-L717 HydrophobicContact CB-CD1 3.39Å
655R88.3Confident85.2Confident37 Ų3753.6 Ų53.614%0.1426%0.255CS..EExtended strand (participates in β ladder)trans-111.1138.3175.5-159.3-165.5-167-167.55.2108.1R647 E648 V710 W711 E746R647-R655 CarbonylContact C-O 3.52Å; R647-R655 VanDerWaalsContact CA-O 3.27Å; R647-R655 WeakPolarHBondContact CA-O 3.08Å; E648-R655 HydrophobicContact CB-CB 4.18Å; E648-R655 PolarHBondContact N-O 2.78Å; E648-R655 PolarHBondContact O-N 3.07Å; E648-R655 IonicContact OE1-NH1 3.67Å; E648-R655 WeakPolarHBondContact OE2-CD 3.06Å; E648-R655 IonicContact OE2-CZ 3.87Å; E648-R655 IonicContact OE2-NE 3.8Å; E648-R655 IonicContact OE2-NH1 3.06Å; E648-R655 PolarHBondContact OE2-NH1 3.14Å; R655-V710 CarbonylContact C-O 3.5Å; R655-V710 WeakPolarHBondContact CA-O 3.49Å; R655-W711 HydrophobicContact CB-CD2 4.09Å; R655-W711 HydrophobicContact CB-CE3 3.74Å; R655-W711 HydrophobicContact CB-CH2 3.88Å; R655-W711 HydrophobicContact CB-CZ2 4.19Å; R655-W711 HydrophobicContact CB-CZ3 3.66Å; R655-W711 HydrophobicContact CG-CD2 3.92Å; R655-W711 HydrophobicContact CG-CE3 4.1Å; R655-W711 HydrophobicContact CG-CH2 4.02Å; R655-W711 HydrophobicContact CG-CZ2 3.79Å; R655-W711 HydrophobicContact CG-CZ3 4.17Å; R655-E746 IonicContact CZ-OE1 3.68Å; R655-E746 VanDerWaalsContact CZ-OE1 3.28Å; R655-E746 IonicContact NE-OE1 3.86Å; R655-E746 PolarHBondContact NE-OE1 3.34Å; R655-E746 IonicContact NH2-OE1 2.84Å; R655-E746 PolarHBondContact NH2-OE1 2.86Å
656F89.5Confident84.7Confident4 Ų449.9 Ų49.92%0.01824%0.239CC..EExtended strand (participates in β ladder)trans-124.6145.2174.8-62.5-104.5000109.4F644 S646 R647 A654 V710 V712 L717 I724 L726F644-F656 HydrophobicContact CB-CD1 4.45Å; F644-F656 HydrophobicContact CD1-CB 3.79Å; F644-F656 HydrophobicContact CD1-CD1 4.28Å; F644-F656 HydrophobicContact CD1-CG 4.24Å; F644-F656 HydrophobicContact CE1-CB 4.39Å; S646-F656 WeakPolarHBondContact O-CA 3.48Å; R647-F656 HydrophobicContact CB-CD1 3.87Å; R647-F656 HydrophobicContact CB-CE1 3.9Å; R647-F656 HydrophobicContact CG-CD1 3.97Å; R647-F656 HydrophobicContact CG-CE1 3.64Å; R647-F656 HydrophobicContact CG-CE2 4.33Å; R647-F656 HydrophobicContact CG-CG 4.45Å; R647-F656 HydrophobicContact CG-CZ 3.84Å; A654-F656 HydrophobicContact CB-CE2 3.97Å; F656-V710 PolarHBondContact N-O 3.24Å; F656-V710 PolarHBondContact O-N 3.03Å; F656-V712 HydrophobicContact CD2-CG2 3.88Å; F656-V712 HydrophobicContact CE2-CB 4.16Å; F656-V712 HydrophobicContact CE2-CG2 3.69Å; F656-L717 HydrophobicContact CE2-CD1 4.04Å; F656-L717 HydrophobicContact CE2-CD2 4.36Å; F656-L717 HydrophobicContact CZ-CD1 4.19Å; F656-L717 HydrophobicContact CZ-CD2 3.99Å; F656-I724 HydrophobicContact CD1-CG2 4.03Å; F656-I724 HydrophobicContact CE1-CB 4.12Å; F656-I724 HydrophobicContact CE1-CD1 4.29Å; F656-I724 HydrophobicContact CE1-CG2 3.65Å; F656-I724 HydrophobicContact CE2-CD1 4.21Å; F656-I724 HydrophobicContact CZ-CB 4.36Å; F656-I724 HydrophobicContact CZ-CD1 4.05Å; F656-I724 HydrophobicContact CZ-CG2 4.35Å; F656-L726 HydrophobicContact CD1-CD2 4.17Å
657E88.2Confident83.9Confident14 Ų1450.4 Ų50.47%0.06524%0.241CC..EExtended strand (participates in β ladder)trans-89.2123.1164.1-73.4-177.5112.500110.1R566 F644 K645 S646 L707R566-E657 WeakPolarHBondContact CD-OE1 3.44Å; R566-E657 IonicContact CZ-OE1 2.75Å; R566-E657 IonicContact NE-OE1 3.16Å; R566-E657 PolarHBondContact NE-OE1 3.39Å; R566-E657 IonicContact NE-OE2 2.82Å; R566-E657 IonicContact NH1-OE1 3.66Å; R566-E657 PolarHBondContact NH1-OE1 2.86Å; F644-E657 CarbonylContact C-O 3.47Å; F644-E657 WeakPolarHBondContact CA-O 3.27Å; K645-E657 HydrophobicContact CB-CB 4.46Å; K645-E657 PolarHBondContact N-O 2.76Å; S646-E657 WeakPolarHBondContact CB-OE2 3.29Å; S646-E657 PolarHBondContact O-N 2.88Å; S646-E657 VanDerWaalsContact OG-CB 3.3Å; S646-E657 WeakPolarHBondContact OG-CB 3.38Å; S646-E657 VanDerWaalsContact OG-CG 3.26Å; S646-E657 WeakPolarHBondContact OG-CG 3.3Å; S646-E657 PolarHBondContact OG-OE2 2.04Å; E657-L707 HydrophobicContact CB-CB 4.1Å; E657-L707 HydrophobicContact CB-CD1 4.14Å; E657-L707 HydrophobicContact CG-CB 4.31Å; E657-L707 HydrophobicContact CG-CD1 4.41Å; E657-L707 WeakPolarHBondContact OE1-CD1 3.44Å
658M87.7Confident82.7Confident0 Ų050.5 Ų50.50%025%0.245CC..EExtended strand (participates in β ladder)trans-115117.5-175.8-177-178.966.500110.9F640 A642 F644 I660 V708 V710 I732 L747 F749F640-M658 HydrophobicContact CE2-CE 3.65Å; F640-M658 HydrophobicContact CE2-SD 3.73Å; F640-M658 HydrophobicContact CZ-CE 3.98Å; F640-M658 HydrophobicContact CZ-SD 4.36Å; A642-M658 HydrophobicContact CB-CG 3.59Å; A642-M658 HydrophobicContact CB-SD 3.84Å; F644-M658 HydrophobicContact CD1-CB 4.06Å; F644-M658 HydrophobicContact CD1-CG 4.23Å; F644-M658 HydrophobicContact CE1-CB 4.15Å; F644-M658 HydrophobicContact CE1-CG 4.06Å; F644-M658 HydrophobicContact CE1-SD 4.07Å; F644-M658 HydrophobicContact CZ-SD 4.41Å; M658-I660 HydrophobicContact CE-CD1 4.05Å; M658-I660 HydrophobicContact CE-CG1 3.98Å; M658-V708 WeakPolarHBondContact CB-O 3.47Å; M658-V708 HydrophobicContact CE-CB 4.27Å; M658-V708 HydrophobicContact CE-CG1 4.36Å; M658-V708 PolarHBondContact N-O 3.29Å; M658-V708 PolarHBondContact O-N 2.04Å; M658-V710 HydrophobicContact CB-CG2 3.67Å; M658-V710 HydrophobicContact CE-CG2 3.62Å; M658-V710 HydrophobicContact CG-CG2 4.39Å; M658-V710 HydrophobicContact SD-CG2 3.87Å; M658-I732 HydrophobicContact SD-CD1 3.55Å; M658-I732 VanDerWaalsContact SD-CD1 3.55Å; M658-L747 HydrophobicContact CE-CD1 3.92Å; M658-F749 HydrophobicContact CE-CZ 4.13Å; M658-F749 HydrophobicContact SD-CE2 4.09Å; M658-F749 HydrophobicContact SD-CZ 3.73Å
659H87.1Confident81.4Confident43 Ų4354.2 Ų54.220%0.19926%0.262CS..EExtended strand (participates in β ladder)trans-89.6114.7172.5177.4-81.2000110A642 S643 K645 T661 L707A642-H659 CarbonylContact C-O 3.58Å; A642-H659 WeakPolarHBondContact CA-O 2.99Å; A642-H659 VanDerWaalsContact CB-O 3.31Å; A642-H659 WeakPolarHBondContact CB-O 3.46Å; S643-H659 PolarHBondContact N-O 2.93Å; S643-H659 PolarHBondContact O-N 2.66Å; K645-H659 HydrophobicContact CD-CB 4.47Å; K645-H659 HydrophobicContact CG-CB 4.24Å; H659-T661 PolarHBondContact O-N 2.82Å; H659-L707 HydrophobicContact CB-CD2 3.8Å
660I85.1Confident79.9Confident21 Ų2154.1 Ų54.111%0.10826%0.258CS..EExtended strand (participates in β ladder)trans-83.4108.6-178.1-57.4-179.2000110.2F640 A642 M658 I663 W679 V708F640-I660 HydrophobicContact CB-CG2 4.22Å; F640-I660 HydrophobicContact CD2-CD1 4.48Å; F640-I660 HydrophobicContact CD2-CG1 4.35Å; F640-I660 HydrophobicContact CD2-CG2 4.13Å; F640-I660 HydrophobicContact CE2-CD1 4.47Å; F640-I660 HydrophobicContact CE2-CG1 4.46Å; F640-I660 HydrophobicContact CG-CG2 4.44Å; A642-I660 HydrophobicContact CB-CG1 4.39Å; M658-I660 HydrophobicContact CE-CD1 4.05Å; M658-I660 HydrophobicContact CE-CG1 3.98Å; I660-I663 HydrophobicContact CG2-CD1 4.35Å; I660-I663 HydrophobicContact CG2-CG1 3.83Å; I660-W679 HydrophobicContact CD1-CE3 4.13Å; I660-W679 HydrophobicContact CD1-CH2 3.83Å; I660-W679 HydrophobicContact CD1-CZ3 3.59Å; I660-V708 HydrophobicContact CD1-CG2 3.88Å; I660-V708 HydrophobicContact CG1-CG2 4.3Å
661T85.4Confident78.6Confident68 Ų6853.1 Ų53.142%0.41725%0.252SS..EExtended strand (participates in β ladder)trans-79.1-44.8-176.5-50.10000112.8E641 H659E641-T661 PolarHBondContact O-N 2.88Å; H659-T661 PolarHBondContact O-N 2.82Å
662Q83.6Confident77.3Confident56 Ų5654.4 Ų54.426%0.26226%0.255SS..EExtended strand (participates in β ladder)trans-153.5123-179.4-175.9159.432.800113.2F640 E641 W664F640-Q662 CarbonylContact C-O 3.57Å; F640-Q662 VanDerWaalsContact CA-O 3.3Å; F640-Q662 WeakPolarHBondContact CA-O 3.38Å; E641-Q662 HydrophobicContact CB-CB 4.23Å; E641-Q662 PolarHBondContact N-O 2.73Å; E641-Q662 PolarHBondContact O-N 3.44Å; E641-Q662 VanDerWaalsContact O-N 3.07Å; Q662-W664 VanDerWaalsContact CD-CZ2 3.4Å; Q662-W664 HydrophobicContact CG-CD2 4.39Å; Q662-W664 HydrophobicContact CG-CZ2 3.96Å
663I84.3Confident75.4Confident29 Ų2951.9 Ų51.915%0.14926%0.259CS..EExtended strand (participates in β ladder)trans-85.7124.4175.8-66.7158.5000110.6F640 I660 I666 W679 P680 R770F640-I663 HydrophobicContact CB-CG1 4.27Å; I660-I663 HydrophobicContact CG2-CD1 4.35Å; I660-I663 HydrophobicContact CG2-CG1 3.83Å; I663-I666 HydrophobicContact CD1-CD1 4.15Å; I663-I666 HydrophobicContact CG2-CD1 3.71Å; I663-I666 HydrophobicContact CG2-CG1 3.72Å; I663-W679 HydrophobicContact CD1-CE3 3.85Å; I663-W679 HydrophobicContact CD1-CZ3 4.36Å; I663-W679 HydrophobicContact CG1-CE3 4.3Å; I663-W679 HydrophobicContact CG1-CZ3 4.33Å; I663-P680 HydrophobicContact CD1-CG 4.28Å; I663-R770 PolarHBondContact O-NH1 2.89Å; I663-R770 VanDerWaalsContact O-NH1 3.1Å
664W86.1Confident73.3Confident7 Ų753.2 Ų53.23%0.02727%0.272CS..EExtended strand (participates in β ladder)trans-102.2-34.8178.9-65.2102.7000112.9F633 V639 Q662 W758 K763 L766 I767F633-W664 HydrophobicContact CE2-CB 4.15Å; V639-W664 HydrophobicContact CB-CB 4.41Å; V639-W664 HydrophobicContact CG1-CB 4.13Å; V639-W664 CarbonylContact O-C 3.57Å; V639-W664 WeakPolarHBondContact O-CA 2.99Å; V639-W664 WeakPolarHBondContact O-CB 3.4Å; V639-W664 PolarHBondContact O-N 2.98Å; Q662-W664 VanDerWaalsContact CD-CZ2 3.4Å; Q662-W664 HydrophobicContact CG-CD2 4.39Å; Q662-W664 HydrophobicContact CG-CZ2 3.96Å; W664-W758 HydrophobicContact CZ2-CH2 4.03Å; W664-W758 AromaticContact NE1-CH2 3.94Å; W664-K763 HydrophobicContact CH2-CG 3.9Å; W664-K763 HydrophobicContact CZ2-CG 4.15Å; W664-L766 HydrophobicContact CD2-CB 3.53Å; W664-L766 HydrophobicContact CD2-CD1 3.82Å; W664-L766 HydrophobicContact CD2-CG 4.24Å; W664-L766 HydrophobicContact CE3-CB 3.42Å; W664-L766 VanDerWaalsContact CE3-CB 3.42Å; W664-L766 HydrophobicContact CG-CB 4.07Å; W664-L766 HydrophobicContact CG-CD1 3.88Å; W664-L766 HydrophobicContact CG-CG 4.4Å; W664-L766 HydrophobicContact CH2-CB 4.23Å; W664-L766 HydrophobicContact CZ2-CB 4.32Å; W664-L766 HydrophobicContact CZ2-CD1 4.25Å; W664-L766 HydrophobicContact CZ3-CB 3.8Å; W664-I767 HydrophobicContact CH2-CG1 3.92Å; W664-I767 HydrophobicContact CZ3-CG1 3.65Å
665R85.4Confident71.1Confident28 Ų2857.2 Ų57.211%0.10630%0.301CS..EExtended strand (participates in β ladder)trans-154.2141.5176.6-173.2-178.5-162.7-117.5-3.6111.6F633 C634 K636 A638 V639 E773F633-R665 HydrophobicContact CE1-CB 4.27Å; F633-R665 HydrophobicContact CE1-CG 4.44Å; F633-R665 HydrophobicContact CE2-CB 4.02Å; F633-R665 HydrophobicContact CZ-CB 3.77Å; F633-R665 HydrophobicContact CZ-CG 4.41Å; F633-R665 WeakPolarHBondContact O-CD 3.39Å; F633-R665 PolarHBondContact O-NE 3.46Å; F633-R665 PolarHBondContact O-NH1 2.94Å; C634-R665 VanDerWaalsContact C-NH1 3.27Å; C634-R665 VanDerWaalsContact O-CZ 3.3Å; C634-R665 PolarHBondContact O-NH1 2.86Å; C634-R665 PolarHBondContact O-NH2 2.94Å; K636-R665 PolarHBondContact O-NH1 3.46Å; A638-R665 WeakPolarHBondContact CA-O 3.06Å; V639-R665 HydrophobicContact CB-CB 3.98Å; V639-R665 HydrophobicContact CG2-CB 4.24Å; V639-R665 PolarHBondContact N-O 2.69Å; V639-R665 PolarHBondContact O-N 2.93Å; R665-E773 WeakPolarHBondContact CG-OE2 3.36Å; R665-E773 IonicContact CZ-OE1 3.18Å; R665-E773 VanDerWaalsContact CZ-OE1 3.25Å; R665-E773 IonicContact NE-OE1 3.96Å; R665-E773 PolarHBondContact NE-OE1 3.49Å; R665-E773 IonicContact NE-OE2 2.89Å; R665-E773 PolarHBondContact NE-OE2 3.42Å; R665-E773 IonicContact NH2-OE1 3.15Å; R665-E773 PolarHBondContact NH2-OE1 2.9Å
666I78.1Confident69.1Low23 Ų2358.8 Ų58.812%0.11832%0.317CS..EExtended strand (participates in β ladder)trans-139.3132.8163.5-63.1173.3000108.3D637 I663 K668 F671 W679 F736D637-I666 CarbonylContact O-C 3.55Å; D637-I666 WeakPolarHBondContact O-CA 3.18Å; I663-I666 HydrophobicContact CD1-CD1 4.15Å; I663-I666 HydrophobicContact CG2-CD1 3.71Å; I663-I666 HydrophobicContact CG2-CG1 3.72Å; I666-K668 PolarHBondContact O-N 3.04Å; I666-F671 HydrophobicContact CG2-CD2 4.2Å; I666-F671 HydrophobicContact CG2-CE2 3.52Å; I666-F671 HydrophobicContact CG2-CZ 4.35Å; I666-W679 HydrophobicContact CD1-CB 4.13Å; I666-W679 HydrophobicContact CD1-CD2 3.79Å; I666-W679 HydrophobicContact CD1-CE3 3.35Å; I666-W679 HydrophobicContact CD1-CG 4.13Å; I666-W679 HydrophobicContact CD1-CZ3 4.04Å; I666-W679 HydrophobicContact CG1-CE3 4.23Å; I666-W679 HydrophobicContact CG1-CZ3 4.48Å; I666-F736 HydrophobicContact CG2-CE2 4.39Å; I666-F736 HydrophobicContact CG2-CZ 4.39Å
667N70.6Confident67.2Low27 Ų2761.5 Ų61.514%0.14433%0.334CS..  trans-72.4111170.1-174.53.6000110.2D637 E669D637-N667 HydrophobicContact CB-CB 4.3Å; D637-N667 PolarHBondContact O-N 3.06Å; D637-N667 PolarHBondContact OD1-ND2 3.04Å; N667-E669 PolarHBondContact ND2-OE2 3.29Å; N667-E669 VanDerWaalsContact ND2-OE2 3.09Å; N667-E669 PolarHBondContact O-N 3.5Å; N667-E669 WeakPolarHBondContact OD1-CB 3.2Å; N667-E669 WeakPolarHBondContact OD1-CG 3.41Å; N667-E669 PolarHBondContact OD1-N 2.9Å; N667-E669 PolarHBondContact OD1-OE2 3.07Å
668K62.7Low65.3Low144 Ų14463.6 Ų63.663%0.62634%0.342SS*.G310 helixtrans-70.1-15.2-176.4-61.8-172.1179.7-174.30114I666 F670 F671I666-K668 PolarHBondContact O-N 3.04Å; K668-F670 VanDerWaalsContact C-N 3.25Å; K668-F670 PolarHBondContact O-N 2.82Å; K668-F671 PolarHBondContact O-N 2.92Å
669E59Low63.5Low102 Ų10264.5 Ų64.548%0.47735%0.345SS..G310 helixtrans-60.9-34.3-179.4-69.8160.6-179.200112.3N667 F671 R782N667-E669 PolarHBondContact ND2-OE2 3.29Å; N667-E669 VanDerWaalsContact ND2-OE2 3.09Å; N667-E669 PolarHBondContact O-N 3.5Å; N667-E669 WeakPolarHBondContact OD1-CB 3.2Å; N667-E669 WeakPolarHBondContact OD1-CG 3.41Å; N667-E669 PolarHBondContact OD1-N 2.9Å; N667-E669 PolarHBondContact OD1-OE2 3.07Å; E669-F671 VanDerWaalsContact C-N 3.26Å; E669-F671 PolarHBondContact O-N 3.06Å; E669-R782 IonicContact OE1-CZ 2.68Å; E669-R782 IonicContact OE1-NE 3.66Å; E669-R782 PolarHBondContact OE1-NE 2.83Å; E669-R782 IonicContact OE1-NH2 3.59Å; E669-R782 PolarHBondContact OE1-NH2 2.78Å
670F51.7Low61.3Low108 Ų10865 Ų6547%0.47435%0.352SS..G310 helixtrans-70.1-18-178-135.8-91.4000114.1K668 F736K668-F670 VanDerWaalsContact C-N 3.25Å; K668-F670 PolarHBondContact O-N 2.82Å; F670-F736 HydrophobicContact CB-CD2 4.26Å; F670-F736 HydrophobicContact CD1-CD2 4.39Å; F670-F736 HydrophobicContact CD2-CB 4.48Å; F670-F736 HydrophobicContact CD2-CD2 4.31Å; F670-F736 HydrophobicContact CE1-CB 4.25Å; F670-F736 HydrophobicContact CE2-CB 4.18Å; F670-F736 HydrophobicContact CG-CD2 4.08Å; F670-F736 HydrophobicContact CZ-CB 4.06Å
671F51.9Low59.2Low61 Ų6168 Ų6827%0.26838%0.38SS..G310 helixtrans-95.34.6-173.9-70.2-86.8000114.1I666 K668 E669 G673 W679 F736I666-F671 HydrophobicContact CG2-CD2 4.2Å; I666-F671 HydrophobicContact CG2-CE2 3.52Å; I666-F671 HydrophobicContact CG2-CZ 4.35Å; K668-F671 PolarHBondContact O-N 2.92Å; E669-F671 VanDerWaalsContact C-N 3.26Å; E669-F671 PolarHBondContact O-N 3.06Å; F671-G673 PolarHBondContact O-N 2.65Å; F671-G673 VanDerWaalsContact O-N 3.12Å; F671-W679 AromaticContact CE1-CD1 3.67Å; F671-W679 HydrophobicContact CE1-CG 4.38Å; F671-W679 AromaticContact CZ-CD1 3.45Å; F671-W679 VanDerWaalsContact CZ-CD1 3.45Å; F671-W679 HydrophobicContact CZ-CG 4.03Å; F671-W679 AromaticContact CZ-NE1 3.85Å; F671-F736 HydrophobicContact CE2-CE2 4.2Å; F671-F736 HydrophobicContact CE2-CZ 4.31Å; F671-F736 HydrophobicContact CZ-CZ 4.41Å
672K45.2Very low56.8Low199 Ų19967.2 Ų67.287%0.86538%0.377SS*.THydrogen-bonded Turntrans-73.26.8179.8-78.1-172.5170.4-174.80115.4
673G44.4Very low54.5Low72 Ų7273.6 Ų73.674%0.74240%0.404SS*.THydrogen-bonded Turntrans-166.821.6-177.400000116.8F671F671-G673 PolarHBondContact O-N 2.65Å; F671-G673 VanDerWaalsContact O-N 3.12Å
674S40.5Very low52.3Low74 Ų7475.3 Ų75.352%0.51742%0.419SS..SBendtrans-148.1157.1175.7-162.70000111.1S676S674-S676 PolarHBondContact O-N 3.17Å
675S39Very low49.8Very low85 Ų8583.3 Ų83.359%0.59445%0.454SS*.  trans-62.5130.2-170.3-1730000113.4T677S675-T677 WeakPolarHBondContact CB-OG1 3.37Å; S675-T677 PolarHBondContact O-N 2.83Å; S675-T677 PolarHBondContact OG-OG1 2.87Å
676S44.8Very low47.3Very low69 Ų6985.7 Ų85.748%0.48347%0.468SS..  trans-81.350179.6-176.40000112.5S674S674-S676 PolarHBondContact O-N 3.17Å
677T49.9Very low45Very low61 Ų6191.2 Ų91.237%0.37450%0.498SS..  trans-82.9-49.7-169.7-38.20000113S675 W679S675-T677 WeakPolarHBondContact CB-OG1 3.37Å; S675-T677 PolarHBondContact O-N 2.83Å; S675-T677 PolarHBondContact OG-OG1 2.87Å; T677-W679 PolarHBondContact O-N 3.13Å
678Y49.1Very low43.1Very low58 Ų5897.8 Ų97.823%0.22753%0.526CS..SBendtrans-91.22.2-167.6-58.7-80.3000115.8E706 N745Y678-E706 VanDerWaalsContact CE1-OE1 3.26Å; Y678-E706 WeakPolarHBondContact CE1-OE1 3.18Å; Y678-N745 HydrophobicContact CD2-CB 3.91Å; Y678-N745 HydrophobicContact CE2-CB 3.14Å; Y678-N745 WeakPolarHBondContact CE2-ND2 3.36Å; Y678-N745 PolarHBondContact OH-ND2 3.04Å
679W48.6Very low41.5Very low20 Ų2099.7 Ų99.78%0.07654%0.536CS..SBendtrans-126.9115-175.7-61.895.3000108.6F640 I660 I663 I666 F671 T677 A681 F736 L747F640-W679 AromaticContact CD1-CH2 3.92Å; F640-W679 HydrophobicContact CD1-CH2 3.92Å; F640-W679 HydrophobicContact CD1-CZ3 4.02Å; F640-W679 AromaticContact CE1-CH2 3.66Å; F640-W679 HydrophobicContact CE1-CH2 3.66Å; F640-W679 HydrophobicContact CE1-CZ3 4.25Å; F640-W679 HydrophobicContact CG-CZ3 4.36Å; F640-W679 HydrophobicContact CZ-CH2 4.06Å; I660-W679 HydrophobicContact CD1-CE3 4.13Å; I660-W679 HydrophobicContact CD1-CH2 3.83Å; I660-W679 HydrophobicContact CD1-CZ3 3.59Å; I663-W679 HydrophobicContact CD1-CE3 3.85Å; I663-W679 HydrophobicContact CD1-CZ3 4.36Å; I663-W679 HydrophobicContact CG1-CE3 4.3Å; I663-W679 HydrophobicContact CG1-CZ3 4.33Å; I666-W679 HydrophobicContact CD1-CB 4.13Å; I666-W679 HydrophobicContact CD1-CD2 3.79Å; I666-W679 HydrophobicContact CD1-CE3 3.35Å; I666-W679 HydrophobicContact CD1-CG 4.13Å; I666-W679 HydrophobicContact CD1-CZ3 4.04Å; I666-W679 HydrophobicContact CG1-CE3 4.23Å; I666-W679 HydrophobicContact CG1-CZ3 4.48Å; F671-W679 AromaticContact CE1-CD1 3.67Å; F671-W679 HydrophobicContact CE1-CG 4.38Å; F671-W679 AromaticContact CZ-CD1 3.45Å; F671-W679 VanDerWaalsContact CZ-CD1 3.45Å; F671-W679 HydrophobicContact CZ-CG 4.03Å; F671-W679 AromaticContact CZ-NE1 3.85Å; T677-W679 PolarHBondContact O-N 3.13Å; W679-A681 PolarHBondContact O-N 2.86Å; W679-F736 AromaticContact CZ2-CE1 3.81Å; W679-F736 HydrophobicContact CZ2-CE1 3.81Å; W679-F736 HydrophobicContact CZ2-CZ 4.17Å; W679-L747 HydrophobicContact CZ2-CD1 4.27Å
680P42.3Very low40.2Very low52 Ų52102.9 Ų102.934%0.33855%0.551SS.*  trans-47.1117.5170.8-30.535.5000110.3I663 S682I663-P680 HydrophobicContact CD1-CG 4.28Å; P680-S682 PolarHBondContact O-N 3.38Å
681A39.7Very low39.4Very low84 Ų84104.8 Ų104.869%0.69456%0.561SS**  trans-62.199.6-170.100000110W679 K683W679-A681 PolarHBondContact O-N 2.86Å; A681-K683 VanDerWaalsContact C-N 3.28Å; A681-K683 PolarHBondContact O-N 3.44Å
682S36.9Very low38.6Very low52 Ų52108.2 Ų108.236%0.36458%0.583SS.*  trans-78.570-159.159.40000114.4P680P680-S682 PolarHBondContact O-N 3.38Å
683K35.3Very low37.9Very low191 Ų191108 Ų10883%0.8359%0.585SS**SBendtrans-73.8114.6147.5-74-173.9174.2-176.80108.1A681 F685A681-K683 VanDerWaalsContact C-N 3.28Å; A681-K683 PolarHBondContact O-N 3.44Å; K683-F685 PolarHBondContact O-N 2.84Å
684S36.2Very low37.6Very low64 Ų64107 Ų10745%0.44858%0.575SS.*  trans21.883.915129.30000118.7I686S684-I686 WeakPolarHBondContact CB-O 3.38Å; S684-I686 PolarHBondContact O-N 2.93Å
685F34.9Very low37.6Very low175 Ų175112.3 Ų112.377%0.76859%0.591SS**SBendtrans-74.832.1153.9-163.3-98.7000111.9K683K683-F685 PolarHBondContact O-N 2.84Å
686I32.8Very low37.6Very low79 Ų79114.7 Ų114.741%0.40559%0.593SS.*SBendtrans-154.8112.9177.6-55.5-179.8000103.2S684S684-I686 WeakPolarHBondContact CB-O 3.38Å; S684-I686 PolarHBondContact O-N 2.93Å
687D30.3Very low37.2Very low139 Ų139118.6 Ų118.674%0.74360%0.603SS**SBendtrans140-4.7173.1-71.1-11.3000112
688F30.8Very low36.8Very low165 Ų165121 Ų12172%0.72461%0.61SS**  trans-9775.7168.8-87.4-94.3000112.2
689E29.1Very low36.4Very low183 Ų183122.3 Ų122.386%0.85562%0.619SS**SBendtrans-101.5138.9133.1-75.6179.3144.600105.8
690Q31.7Very low35.8Very low169 Ų169125.3 Ų125.379%0.7964%0.635SS**SBendtrans79.2144.4-172.5-48.11760.100116
691H34.4Very low35.4Very low148 Ų148131.7 Ų131.769%0.68565%0.652SS**SBendtrans66.8111.3179.6-68.1-67.3000120.8
692N34.6Very low35.6Very low133 Ų133135.1 Ų135.171%0.71165%0.647SS**  trans43.786.7147.3-54.814.4000117.1
693Q31.1Very low36.1Very low194 Ų194138.1 Ų138.191%0.90765%0.654SS**  60.6130.378.5-64.3-171.7-23.500116.1
694G37Very low36.5Very low52 Ų52131 Ų13154%0.53663%0.628SS.*SBendtrans106.7-107.1161.600000114.9H696G694-H696 PolarHBondContact O-N 3.21Å
695E40.6Very low37.2Very low186 Ų186133 Ų13387%0.86963%0.634SS**Hα-helixtrans-77.6-25.4-152.1-58-179.8141.800114.8
696H39.4Very low38.6Very low134 Ų134128.8 Ų128.862%0.6262%0.617SS**Hα-helixtrans-82.4-27-168.5-149.726.7000114.2G694 E698 E699 I700G694-H696 PolarHBondContact O-N 3.21Å; H696-E698 VanDerWaalsContact C-N 3.3Å; H696-E698 PolarHBondContact O-N 2.85Å; H696-E699 IonicContact ND1-OE2 3.61Å; H696-I700 WeakPolarHBondContact O-CG1 3.33Å; H696-I700 PolarHBondContact O-N 3.24Å
697E36.4Very low40.8Very low151 Ų151127.6 Ų127.671%0.70661%0.611SS**Hα-helixtrans-65-35.4177.5-65.3-169.1110.200111.9I700 R701E697-I700 PolarHBondContact O-N 2.81Å; E697-R701 VanDerWaalsContact O-CB 3.26Å; E697-R701 WeakPolarHBondContact O-CB 3.32Å; E697-R701 PolarHBondContact O-N 3.02Å
698E42Very low43.2Very low111 Ų111121.2 Ų121.252%0.51958%0.577SS.*Hα-helixtrans-75.4-30.4-175.9-143.4-167.3-150.800112.7H696 R702H696-E698 VanDerWaalsContact C-N 3.3Å; H696-E698 PolarHBondContact O-N 2.85Å; E698-R702 VanDerWaalsContact CD-NH1 3.29Å; E698-R702 WeakPolarHBondContact O-CG 3.32Å; E698-R702 PolarHBondContact O-N 2.86Å; E698-R702 PolarHBondContact O-NH1 3.46Å; E698-R702 IonicContact OE1-NH2 3.57Å; E698-R702 PolarHBondContact OE1-NH2 2.79Å; E698-R702 IonicContact OE2-CZ 2.71Å; E698-R702 IonicContact OE2-NH1 3.27Å; E698-R702 PolarHBondContact OE2-NH1 2.81Å; E698-R702 IonicContact OE2-NH2 3.64Å; E698-R702 PolarHBondContact OE2-NH2 3.38Å
699E40.2Very low45.7Very low87 Ų87114 Ų11441%0.40755%0.547SS..Hα-helixtrans-70.7-42171.9-160.7-160.2155.300111.4H696 R701 R702 K703H696-E699 IonicContact ND1-OE2 3.61Å; E699-R701 VanDerWaalsContact C-N 3.32Å; E699-R701 PolarHBondContact O-N 2.86Å; E699-R702 PolarHBondContact O-N 3.48Å; E699-K703 PolarHBondContact O-N 2.58Å; E699-K703 IonicContact OE1-NZ 2.68Å; E699-K703 PolarHBondContact OE1-NZ 3.04Å
700I35.2Very low48.3Very low82 Ų82105.3 Ų105.342%0.42151%0.506SS..Hα-helixtrans-61.9-42.8175.5-67.4168.7000110.1H696 E697 R702 K703 S704H696-I700 WeakPolarHBondContact O-CG1 3.33Å; H696-I700 PolarHBondContact O-N 3.24Å; E697-I700 PolarHBondContact O-N 2.81Å; I700-R702 PolarHBondContact O-N 2.9Å; I700-K703 PolarHBondContact O-N 3.48Å; I700-S704 PolarHBondContact O-N 3.21Å; I700-S704 PolarHBondContact O-OG 3.42Å
701R35.3Very low50.9Low186 Ų18699.7 Ų99.770%0.70248%0.478SS*.Hα-helixtrans-69.2-27.7178-168.6173.7-178.8-179.8-0.8113.8E697 E699 S704 N705E697-R701 VanDerWaalsContact O-CB 3.26Å; E697-R701 WeakPolarHBondContact O-CB 3.32Å; E697-R701 PolarHBondContact O-N 3.02Å; E699-R701 VanDerWaalsContact C-N 3.32Å; E699-R701 PolarHBondContact O-N 2.86Å; R701-S704 WeakPolarHBondContact CA-OG 3.14Å; R701-S704 PolarHBondContact O-OG 3.2Å; R701-S704 VanDerWaalsContact O-OG 3.04Å; R701-N705 PolarHBondContact O-OD1 2.75Å
702R43.5Very low53.3Low156 Ų15692.6 Ų92.659%0.58945%0.445SS*.Hα-helixtrans-70.5-42.5169.1-76178.2-174.798.41.4111.5E698 E699 I700E698-R702 VanDerWaalsContact CD-NH1 3.29Å; E698-R702 WeakPolarHBondContact O-CG 3.32Å; E698-R702 PolarHBondContact O-N 2.86Å; E698-R702 PolarHBondContact O-NH1 3.46Å; E698-R702 IonicContact OE1-NH2 3.57Å; E698-R702 PolarHBondContact OE1-NH2 2.79Å; E698-R702 IonicContact OE2-CZ 2.71Å; E698-R702 IonicContact OE2-NH1 3.27Å; E698-R702 PolarHBondContact OE2-NH1 2.81Å; E698-R702 IonicContact OE2-NH2 3.64Å; E698-R702 PolarHBondContact OE2-NH2 3.38Å; E699-R702 PolarHBondContact O-N 3.48Å; I700-R702 PolarHBondContact O-N 2.9Å
703K47Very low55.7Low115 Ų11591.3 Ų91.350%0.543%0.43SS..Hα-helixtrans-76.9-19.5-179.9-75.4171.5174.2170.10114.6E699 I700 N705E699-K703 PolarHBondContact O-N 2.58Å; E699-K703 IonicContact OE1-NZ 2.68Å; E699-K703 PolarHBondContact OE1-NZ 3.04Å; I700-K703 PolarHBondContact O-N 3.48Å; K703-N705 VanDerWaalsContact C-N 3.32Å
704S44.9Very low58.1Low42 Ų4284 Ų8429%0.29440%0.397SS..THydrogen-bonded Turntrans-74.1-21.6174.659.20000114.1I700 R701I700-S704 PolarHBondContact O-N 3.21Å; I700-S704 PolarHBondContact O-OG 3.42Å; R701-S704 WeakPolarHBondContact CA-OG 3.14Å; R701-S704 PolarHBondContact O-OG 3.2Å; R701-S704 VanDerWaalsContact O-OG 3.04Å
705N49.4Very low60.1Low105 Ų10586 Ų8656%0.56140%0.395SS*.THydrogen-bonded Turntrans-88-1.4-174.2-71.98.9000113.7R701 K703 L707R701-N705 PolarHBondContact O-OD1 2.75Å; K703-N705 VanDerWaalsContact C-N 3.32Å; N705-L707 PolarHBondContact O-N 3.22Å
706E65.8Low62Low87 Ų8777.5 Ų77.541%0.40736%0.356SS..  trans-73.2126.7-178.7-164.6172.5162.400111.2Y678 V708Y678-E706 VanDerWaalsContact CE1-OE1 3.26Å; Y678-E706 WeakPolarHBondContact CE1-OE1 3.18Å; E706-V708 PolarHBondContact O-N 3.34Å
707L78.9Confident63.9Low55 Ų5572.8 Ų72.829%0.28834%0.335SS..EExtended strand (participates in β ladder)trans-84.1112.3-179.1-66.2179.2000110.4K645 E657 H659 N705 P709K645-L707 HydrophobicContact CG-CD2 3.77Å; E657-L707 HydrophobicContact CB-CB 4.1Å; E657-L707 HydrophobicContact CB-CD1 4.14Å; E657-L707 HydrophobicContact CG-CB 4.31Å; E657-L707 HydrophobicContact CG-CD1 4.41Å; E657-L707 WeakPolarHBondContact OE1-CD1 3.44Å; H659-L707 HydrophobicContact CB-CD2 3.8Å; N705-L707 PolarHBondContact O-N 3.22Å; L707-P709 WeakPolarHBondContact O-CD 3.22Å
708V79.3Confident65.8Low5 Ų573.4 Ų73.43%0.0334%0.335CS..EExtended strand (participates in β ladder)trans-79.7122.2-179.3-176.40000109.5M658 I660 E706 L747M658-V708 WeakPolarHBondContact CB-O 3.47Å; M658-V708 HydrophobicContact CE-CB 4.27Å; M658-V708 HydrophobicContact CE-CG1 4.36Å; M658-V708 PolarHBondContact N-O 3.29Å; M658-V708 PolarHBondContact O-N 2.04Å; I660-V708 HydrophobicContact CD1-CG2 3.88Å; I660-V708 HydrophobicContact CG1-CG2 4.3Å; E706-V708 PolarHBondContact O-N 3.34Å; V708-L747 HydrophobicContact CG1-CD1 3.72Å; V708-L747 HydrophobicContact CG1-CG 4.08Å
709P83Confident67.6Low13 Ų1369.6 Ų69.68%0.08432%0.321CS..EExtended strand (participates in β ladder)trans-72.4130.2175.228-32.8000111.2L707 E746 L747L707-P709 WeakPolarHBondContact O-CD 3.22Å; P709-E746 HydrophobicContact CB-CB 4.3Å; P709-E746 HydrophobicContact CB-CG 4.13Å; P709-E746 WeakPolarHBondContact CB-OE1 3.19Å; P709-E746 HydrophobicContact CG-CB 4.03Å; P709-E746 HydrophobicContact CG-CG 3.7Å; P709-L747 PolarHBondContact O-N 2.88Å
710V84.7Confident69.2Low0 Ų072.7 Ų72.70%033%0.332CS..EExtended strand (participates in β ladder)trans-127.7123.3-178.3179.80000110R655 F656 M658 L747 F749R655-V710 CarbonylContact C-O 3.5Å; R655-V710 WeakPolarHBondContact CA-O 3.49Å; F656-V710 PolarHBondContact N-O 3.24Å; F656-V710 PolarHBondContact O-N 3.03Å; M658-V710 HydrophobicContact CB-CG2 3.67Å; M658-V710 HydrophobicContact CE-CG2 3.62Å; M658-V710 HydrophobicContact CG-CG2 4.39Å; M658-V710 HydrophobicContact SD-CG2 3.87Å; V710-L747 CarbonylContact C-O 3.55Å; V710-L747 WeakPolarHBondContact CA-O 3.36Å; V710-L747 HydrophobicContact CG2-CB 4.26Å; V710-L747 HydrophobicContact CG2-CD1 4.33Å; V710-F749 HydrophobicContact CG1-CB 4.35Å; V710-F749 HydrophobicContact CG1-CD1 3.95Å; V710-F749 HydrophobicContact CG1-CD2 3.39Å; V710-F749 HydrophobicContact CG1-CE1 4.05Å; V710-F749 HydrophobicContact CG1-CE2 3.51Å; V710-F749 HydrophobicContact CG1-CG 3.62Å; V710-F749 HydrophobicContact CG1-CZ 3.84Å; V710-F749 HydrophobicContact CG2-CE2 4.39Å; V710-F749 HydrophobicContact CG2-CZ 4.19Å
711W85.8Confident71.1Confident51 Ų5169.6 Ų69.619%0.19332%0.318CS..EExtended strand (participates in β ladder)trans-92.6145.7173-67.6100.2000112H650 M653 A654 R655 E746 L747 L748 F749H650-W711 HydrophobicContact CB-CH2 4.37Å; H650-W711 HydrophobicContact CB-CZ3 4.07Å; H650-W711 AromaticContact CD2-CH2 3.44Å; H650-W711 VanDerWaalsContact CD2-CH2 3.44Å; H650-W711 WeakPolarHBondContact CD2-CH2 3.39Å; H650-W711 AromaticContact CD2-CZ3 3.41Å; H650-W711 VanDerWaalsContact CD2-CZ3 3.41Å; H650-W711 WeakPolarHBondContact CD2-CZ3 3.34Å; H650-W711 AromaticContact CG-CH2 3.84Å; H650-W711 AromaticContact CG-CZ3 3.87Å; H650-W711 AromaticContact NE2-CH2 3.7Å; M653-W711 HydrophobicContact CB-CE3 3.73Å; M653-W711 HydrophobicContact CB-CZ3 3.84Å; M653-W711 HydrophobicContact CE-CB 3.93Å; A654-W711 CarbonylContact O-C 3.56Å; A654-W711 WeakPolarHBondContact O-CA 3.4Å; R655-W711 HydrophobicContact CB-CD2 4.09Å; R655-W711 HydrophobicContact CB-CE3 3.74Å; R655-W711 HydrophobicContact CB-CH2 3.88Å; R655-W711 HydrophobicContact CB-CZ2 4.19Å; R655-W711 HydrophobicContact CB-CZ3 3.66Å; R655-W711 HydrophobicContact CG-CD2 3.92Å; R655-W711 HydrophobicContact CG-CE3 4.1Å; R655-W711 HydrophobicContact CG-CH2 4.02Å; R655-W711 HydrophobicContact CG-CZ2 3.79Å; R655-W711 HydrophobicContact CG-CZ3 4.17Å; W711-E746 PolarHBondContact NE1-OE2 3.09Å; W711-L747 PolarHBondContact N-O 2.83Å; W711-L748 HydrophobicContact CB-CD1 3.93Å; W711-F749 PolarHBondContact O-N 3.4Å
712V85.8Confident72.9Confident0 Ų061.4 Ų61.40%029%0.289CS..EExtended strand (participates in β ladder)trans-140.3142172.7-168.30000107.8A654 F656 L717 P722 I724 F749A654-V712 PolarHBondContact N-O 2.98Å; A654-V712 PolarHBondContact O-N 3.06Å; F656-V712 HydrophobicContact CD2-CG2 3.88Å; F656-V712 HydrophobicContact CE2-CB 4.16Å; F656-V712 HydrophobicContact CE2-CG2 3.69Å; V712-L717 HydrophobicContact CB-CD1 4.03Å; V712-L717 HydrophobicContact CB-CG 4.27Å; V712-L717 HydrophobicContact CG1-CD1 4.11Å; V712-L717 HydrophobicContact CG1-CD2 4.31Å; V712-L717 HydrophobicContact CG1-CG 3.8Å; V712-P722 HydrophobicContact CG1-CG 4.04Å; V712-I724 HydrophobicContact CG2-CD1 4.4Å; V712-F749 HydrophobicContact CG2-CB 4.37Å
713R84.5Confident74.7Confident106 Ų10660.4 Ų60.440%0.429%0.286SS..EExtended strand (participates in β ladder)trans-71.9144.5176.5-53.6-163177.294.8-4111.5M653 N715 E716 L717M653-R713 HydrophobicContact CE-CG 4.1Å; M653-R713 HydrophobicContact SD-CB 4.17Å; M653-R713 HydrophobicContact SD-CG 3.79Å; R713-N715 WeakPolarHBondContact CB-OD1 3.49Å; R713-N715 PolarHBondContact O-N 2.03Å; R713-E716 HydrophobicContact CB-CB 4.21Å; R713-E716 HydrophobicContact CB-CG 4.13Å; R713-E716 WeakPolarHBondContact CD-OE1 3.09Å; R713-E716 VanDerWaalsContact CG-OE1 3.3Å; R713-E716 WeakPolarHBondContact CG-OE1 3.07Å; R713-E716 IonicContact CZ-OE1 2.68Å; R713-E716 IonicContact NE-OE1 2.66Å; R713-E716 IonicContact NH1-OE1 3.22Å; R713-E716 PolarHBondContact NH1-OE1 2.91Å; R713-E716 PolarHBondContact O-N 2.81Å; R713-L717 PolarHBondContact O-N 3.38Å
714L82Confident76.4Confident39 Ų3956 Ų5620%0.20427%0.268CS..Hα-helixtrans-71.6-28.2-178-82.4169.7000113.6L649 E651 N652 M653 A654 L717 K718L649-L714 HydrophobicContact CD2-CD2 4.04Å; E651-L714 VanDerWaalsContact O-CD1 3.23Å; E651-L714 WeakPolarHBondContact O-CD1 3.32Å; N652-L714 WeakPolarHBondContact O-CB 3.41Å; N652-L714 PolarHBondContact O-N 3.37Å; M653-L714 WeakPolarHBondContact O-CD1 3.26Å; A654-L714 HydrophobicContact CB-CD2 4Å; A654-L714 HydrophobicContact CB-CG 4.43Å; L714-L717 HydrophobicContact CD2-CD1 4.07Å; L714-L717 PolarHBondContact O-N 2.61Å; L714-K718 WeakPolarHBondContact O-CG 3.32Å; L714-K718 PolarHBondContact O-N 2.9Å
715N79.2Confident78.3Confident95 Ų9557.9 Ų57.951%0.50827%0.272SS..Hα-helixtrans-66.6-42.717059-11.5000111.9R713 L717 K718 C719R713-N715 WeakPolarHBondContact CB-OD1 3.49Å; R713-N715 PolarHBondContact O-N 2.03Å; N715-L717 VanDerWaalsContact C-N 3.31Å; N715-L717 PolarHBondContact O-N 3.2Å; N715-K718 PolarHBondContact O-N 2.81Å; N715-C719 PolarHBondContact O-N 2.82Å; N715-C719 PolarHBondContact O-SG 2.96Å; N715-C719 VanDerWaalsContact O-SG 3.34Å
716E79Confident80.1Confident8 Ų857 Ų574%0.03727%0.267CS..Hα-helixtrans-60.7-38.7174.3-70.8178.1-124.900111.6R713 C721 S750 T751R713-E716 HydrophobicContact CB-CB 4.21Å; R713-E716 HydrophobicContact CB-CG 4.13Å; R713-E716 WeakPolarHBondContact CD-OE1 3.09Å; R713-E716 VanDerWaalsContact CG-OE1 3.3Å; R713-E716 WeakPolarHBondContact CG-OE1 3.07Å; R713-E716 IonicContact CZ-OE1 2.68Å; R713-E716 IonicContact NE-OE1 2.66Å; R713-E716 IonicContact NH1-OE1 3.22Å; R713-E716 PolarHBondContact NH1-OE1 2.91Å; R713-E716 PolarHBondContact O-N 2.81Å; E716-C721 CarbonylContact C-O 3.57Å; E716-C721 WeakPolarHBondContact CB-O 3.42Å; E716-C721 CarbonylContact O-C 3.39Å; E716-C721 VanDerWaalsContact O-C 3.31Å; E716-C721 WeakPolarHBondContact O-CA 3.37Å; E716-C721 PolarHBondContact O-N 2.91Å; E716-C721 VanDerWaalsContact O-O 3.07Å; E716-S750 VanDerWaalsContact OE2-CA 3.27Å; E716-S750 WeakPolarHBondContact OE2-CA 3.44Å; E716-T751 HydrophobicContact CG-CG2 4.16Å; E716-T751 WeakPolarHBondContact OE2-CG2 3.43Å; E716-T751 PolarHBondContact OE2-N 3.07Å
717L79Confident80.8Confident34 Ų3455.4 Ų55.418%0.17827%0.274CS..Hα-helixtrans-69.5-39.8172.3-78162.8000114.4A654 F656 V712 R713 L714 N715 C719 K720A654-L717 HydrophobicContact CB-CD1 3.39Å; F656-L717 HydrophobicContact CE2-CD1 4.04Å; F656-L717 HydrophobicContact CE2-CD2 4.36Å; F656-L717 HydrophobicContact CZ-CD1 4.19Å; F656-L717 HydrophobicContact CZ-CD2 3.99Å; V712-L717 HydrophobicContact CB-CD1 4.03Å; V712-L717 HydrophobicContact CB-CG 4.27Å; V712-L717 HydrophobicContact CG1-CD1 4.11Å; V712-L717 HydrophobicContact CG1-CD2 4.31Å; V712-L717 HydrophobicContact CG1-CG 3.8Å; R713-L717 PolarHBondContact O-N 3.38Å; L714-L717 HydrophobicContact CD2-CD1 4.07Å; L714-L717 PolarHBondContact O-N 2.61Å; N715-L717 VanDerWaalsContact C-N 3.31Å; N715-L717 PolarHBondContact O-N 3.2Å; L717-C719 VanDerWaalsContact C-N 3.28Å; L717-C719 PolarHBondContact O-N 2.93Å; L717-K720 WeakPolarHBondContact O-CA 3.38Å; L717-K720 PolarHBondContact O-N 2.85Å
718K78.1Confident81.3Confident164 Ų16455.2 Ų55.271%0.71328%0.275SS*.Hα-helixtrans-57.9-42.9173.3-78.2175.5176.6-172.60110.8L714 N715 K720L714-K718 WeakPolarHBondContact O-CG 3.32Å; L714-K718 PolarHBondContact O-N 2.9Å; N715-K718 PolarHBondContact O-N 2.81Å; K718-K720 PolarHBondContact O-N 2.89Å
719C78.1Confident81.7Confident32 Ų3256.7 Ų56.722%0.21629%0.286CS..THydrogen-bonded Turntrans-69.58.1171.8-60.20000114.5C618 N715 L717 C721C618-C719 VanDerWaalsContact CA-SG 3.55Å; C618-C719 HydrophobicContact CB-CB 3.91Å; C618-C719 WeakPolarHBondContact CB-SG 3.38Å; C618-C719 WeakPolarHBondContact SG-CB 3.3Å; C618-C719 CovalentContact SG-SG 2.04Å; C618-C719 PolarHBondContact SG-SG 3.42Å; N715-C719 PolarHBondContact O-N 2.82Å; N715-C719 PolarHBondContact O-SG 2.96Å; N715-C719 VanDerWaalsContact O-SG 3.34Å; L717-C719 VanDerWaalsContact C-N 3.28Å; L717-C719 PolarHBondContact O-N 2.93Å; C719-C721 PolarHBondContact O-N 2.84Å
720K75.3Confident82Confident151 Ų15156.2 Ų56.266%0.65728%0.282SS*.THydrogen-bonded Turntrans53.232.8-176.3-61.4178.8-179.1172.90113.6L717 K718 P722 Y723L717-K720 WeakPolarHBondContact O-CA 3.38Å; L717-K720 PolarHBondContact O-N 2.85Å; K718-K720 PolarHBondContact O-N 2.89Å; K720-P722 VanDerWaalsContact C-C 3.48Å; K720-P722 CarbonylContact O-C 3.55Å; K720-Y723 HydrophobicContact CB-CD2 4.49Å; K720-Y723 PolarHBondContact O-N 2.79Å; K720-Y723 VanDerWaalsContact O-N 3.09Å
721C74.5Confident82.3Confident17 Ų1756.2 Ų56.212%0.11528%0.282CS..SBendtrans-138.284.9-169.9-99.80000111.9C621 T623 E716 C719C621-C721 HydrophobicContact CB-CB 3.36Å; C621-C721 WeakPolarHBondContact CB-SG 3.38Å; C621-C721 WeakPolarHBondContact SG-CB 3.42Å; C621-C721 CovalentContact SG-SG 2.03Å; C621-C721 PolarHBondContact SG-SG 3.29Å; T623-C721 VanDerWaalsContact CG2-SG 3.53Å; E716-C721 CarbonylContact C-O 3.57Å; E716-C721 WeakPolarHBondContact CB-O 3.42Å; E716-C721 CarbonylContact O-C 3.39Å; E716-C721 VanDerWaalsContact O-C 3.31Å; E716-C721 WeakPolarHBondContact O-CA 3.37Å; E716-C721 PolarHBondContact O-N 2.91Å; E716-C721 VanDerWaalsContact O-O 3.07Å; C719-C721 PolarHBondContact O-N 2.84Å
722P74.1Confident82.5Confident15 Ų1553.8 Ų53.810%0.09727%0.273CS..SBendcis-81.6151.912.232-37000114.8V712 K720 I724 I755V712-P722 HydrophobicContact CG1-CG 4.04Å; K720-P722 VanDerWaalsContact C-C 3.48Å; K720-P722 CarbonylContact O-C 3.55Å; P722-I724 HydrophobicContact CB-CD1 4.27Å; P722-I724 HydrophobicContact CB-CG1 4.1Å; P722-I724 HydrophobicContact CG-CD1 3.76Å; P722-I724 HydrophobicContact CG-CG1 4.1Å; P722-I755 HydrophobicContact CB-CB 4.28Å; P722-I755 HydrophobicContact CB-CD1 3.65Å; P722-I755 HydrophobicContact CB-CG1 4.1Å; P722-I755 HydrophobicContact CG-CD1 3.91Å
723Y79.3Confident82.6Confident134 Ų13453.8 Ų53.853%0.52527%0.273SS..  trans-85.6119.9163.7-176.3-106000109K720 E725K720-Y723 HydrophobicContact CB-CD2 4.49Å; K720-Y723 PolarHBondContact O-N 2.79Å; K720-Y723 VanDerWaalsContact O-N 3.09Å; Y723-E725 HydrophobicContact CD1-CG 4.5Å; Y723-E725 HydrophobicContact CE1-CG 3.69Å; Y723-E725 PolarHBondContact OH-OE1 2.99Å
724I84.4Confident82.6Confident22 Ų2249 Ų4911%0.11326%0.256CS..  trans-130.2123.4-176-63.5174.4000109.5F644 F656 V712 P722 I755F644-I724 HydrophobicContact CB-CG2 4.08Å; F644-I724 HydrophobicContact CD1-CG2 4.32Å; F644-I724 HydrophobicContact CD2-CG2 3.37Å; F644-I724 HydrophobicContact CE1-CD1 4.2Å; F644-I724 HydrophobicContact CE2-CD1 4.16Å; F644-I724 HydrophobicContact CE2-CG1 4.09Å; F644-I724 HydrophobicContact CE2-CG2 3.78Å; F644-I724 HydrophobicContact CG-CG2 3.66Å; F644-I724 HydrophobicContact CZ-CD1 3.88Å; F644-I724 HydrophobicContact CZ-CG1 4.3Å; F644-I724 HydrophobicContact CZ-CG2 4.39Å; F656-I724 HydrophobicContact CD1-CG2 4.03Å; F656-I724 HydrophobicContact CE1-CB 4.12Å; F656-I724 HydrophobicContact CE1-CD1 4.29Å; F656-I724 HydrophobicContact CE1-CG2 3.65Å; F656-I724 HydrophobicContact CE2-CD1 4.21Å; F656-I724 HydrophobicContact CZ-CB 4.36Å; F656-I724 HydrophobicContact CZ-CD1 4.05Å; F656-I724 HydrophobicContact CZ-CG2 4.35Å; V712-I724 HydrophobicContact CG2-CD1 4.4Å; P722-I724 HydrophobicContact CB-CD1 4.27Å; P722-I724 HydrophobicContact CB-CG1 4.1Å; P722-I724 HydrophobicContact CG-CD1 3.76Å; P722-I724 HydrophobicContact CG-CG1 4.1Å; I724-I755 HydrophobicContact CD1-CD1 4.16Å; I724-I755 HydrophobicContact CG1-CD1 4.38Å
725E83.9Confident82.4Confident82 Ų8248.6 Ų48.638%0.38325%0.254SS..  trans-106.5141.5168-60165.8124.200108.7Y723 V728 Y730Y723-E725 HydrophobicContact CD1-CG 4.5Å; Y723-E725 HydrophobicContact CE1-CG 3.69Å; Y723-E725 PolarHBondContact OH-OE1 2.99Å; E725-V728 HydrophobicContact CB-CB 4.25Å; E725-V728 HydrophobicContact CB-CG2 3.79Å; E725-Y730 WeakPolarHBondContact CB-OH 3.42Å; E725-Y730 PolarHBondContact N-OH 2.99Å; E725-Y730 PolarHBondContact OE2-OH 3.19Å
726L87.4Confident81.9Confident86 Ų8645.5 Ų45.545%0.4524%0.236SC..SBendtrans-75.1148175.2-59-179000110.2F644 F656 V728F644-L726 HydrophobicContact CB-CD2 3.76Å; F656-L726 HydrophobicContact CD1-CD2 4.17Å; L726-V728 PolarHBondContact O-N 3.39Å
727G81.2Confident81Confident55 Ų5548.1 Ų48.157%0.56725%0.248SC*.SBendtrans79-22.7-176.600000115.4F644F644-G727 PolarHBondContact O-N 3.33Å
728V87.8Confident79.6Confident50 Ų5050.5 Ų50.530%0.30327%0.268SS..  trans-76.8137.1-179.1177.90000111.5S643 E725 L726 Y730S643-V728 WeakPolarHBondContact CA-O 3.23Å; S643-V728 WeakPolarHBondContact CB-O 3.49Å; E725-V728 HydrophobicContact CB-CB 4.25Å; E725-V728 HydrophobicContact CB-CG2 3.79Å; L726-V728 PolarHBondContact O-N 3.39Å; V728-Y730 HydrophobicContact CB-CE2 3.72Å; V728-Y730 HydrophobicContact CG1-CD2 4.32Å; V728-Y730 HydrophobicContact CG1-CE1 4.22Å; V728-Y730 HydrophobicContact CG1-CE2 3.75Å; V728-Y730 VanDerWaalsContact O-CD2 3.3Å; V728-Y730 WeakPolarHBondContact O-CD2 3.16Å; V728-Y730 WeakPolarHBondContact O-CE2 3.11Å
729S88Confident78Confident37 Ų3749.8 Ų49.826%0.25927%0.265SS..EExtended strand (participates in β ladder)trans-79.7134.7170-78.70000111.5A642 W758A642-S729 CarbonylContact O-C 2.92Å; A642-S729 WeakPolarHBondContact O-CA 3.42Å; S729-W758 WeakPolarHBondContact O-CB 3.43Å; S729-W758 PolarHBondContact O-N 3.25Å
730Y90.8Very high76.1Confident2 Ų254.8 Ų54.81%0.00829%0.294CS..EExtended strand (participates in β ladder)trans-125.2146174.7-62.2-89.8000111.1E641 A642 F644 E725 V728 I755 L756 P757E641-Y730 WeakPolarHBondContact CA-O 3.3Å; A642-Y730 PolarHBondContact N-O 3.37Å; A642-Y730 PolarHBondContact O-N 2.85Å; F644-Y730 AromaticContact CD2-CD2 3.81Å; F644-Y730 HydrophobicContact CD2-CD2 3.81Å; F644-Y730 AromaticContact CD2-CE2 3.94Å; F644-Y730 HydrophobicContact CD2-CE2 3.94Å; F644-Y730 AromaticContact CE2-CD2 3.66Å; F644-Y730 HydrophobicContact CE2-CD2 3.66Å; F644-Y730 HydrophobicContact CE2-CE2 4.08Å; F644-Y730 HydrophobicContact CE2-CG 4.38Å; E725-Y730 WeakPolarHBondContact CB-OH 3.42Å; E725-Y730 PolarHBondContact N-OH 2.99Å; E725-Y730 PolarHBondContact OE2-OH 3.19Å; V728-Y730 HydrophobicContact CB-CE2 3.72Å; V728-Y730 HydrophobicContact CG1-CD2 4.32Å; V728-Y730 HydrophobicContact CG1-CE1 4.22Å; V728-Y730 HydrophobicContact CG1-CE2 3.75Å; V728-Y730 VanDerWaalsContact O-CD2 3.3Å; V728-Y730 WeakPolarHBondContact O-CD2 3.16Å; V728-Y730 WeakPolarHBondContact O-CE2 3.11Å; Y730-I755 HydrophobicContact CD1-CG2 3.54Å; Y730-I755 HydrophobicContact CD2-CG2 4.4Å; Y730-I755 HydrophobicContact CE1-CG2 4.31Å; Y730-I755 HydrophobicContact CG-CG2 3.6Å; Y730-L756 CarbonylContact C-O 3.59Å; Y730-L756 WeakPolarHBondContact CA-O 3.36Å; Y730-P757 HydrophobicContact CD1-CB 4.43Å; Y730-P757 HydrophobicContact CD1-CG 4.24Å; Y730-P757 HydrophobicContact CE1-CB 4.38Å; Y730-P757 HydrophobicContact CE1-CG 3.98Å
731L91.3Very high74.4Confident0 Ų051 Ų510%028%0.281CS..EExtended strand (participates in β ladder)trans-84.8113.2160.6-174.650.8000108.6I628 V639 V733 L756 W758 W762 L766I628-L731 HydrophobicContact CD1-CD2 3.36Å; I628-L731 HydrophobicContact CD1-CG 4.01Å; V639-L731 HydrophobicContact CG1-CD1 3.83Å; L731-V733 HydrophobicContact CG-CG2 4.41Å; L731-L756 PolarHBondContact N-O 3.5Å; L731-L756 PolarHBondContact O-N 2.95Å; L731-W758 HydrophobicContact CB-CE3 4.03Å; L731-W758 HydrophobicContact CB-CZ3 4.37Å; L731-W758 HydrophobicContact CD1-CZ3 4.25Å; L731-W758 HydrophobicContact CD2-CZ3 4.27Å; L731-W762 HydrophobicContact CB-CE3 3.79Å; L731-W762 HydrophobicContact CB-CZ3 3.59Å; L731-W762 HydrophobicContact CD2-CD2 3.97Å; L731-W762 HydrophobicContact CD2-CE3 3.4Å; L731-W762 VanDerWaalsContact CD2-CE3 3.4Å; L731-W762 HydrophobicContact CD2-CG 4.5Å; L731-W762 HydrophobicContact CD2-CZ3 3.91Å; L731-W762 HydrophobicContact CG-CE3 4.28Å; L731-W762 HydrophobicContact CG-CZ3 4.42Å; L731-L766 HydrophobicContact CD1-CD1 4.05Å; L731-L766 HydrophobicContact CD2-CD1 3.82Å; L731-L766 HydrophobicContact CD2-CD2 4.4Å
732I88.6Confident73Confident0 Ų059 Ų590%031%0.314CS..EExtended strand (participates in β ladder)trans-101.2130.8-179.5-61.7173.9000108.5V639 F640 A642 F644 M658 F749 T753 I755V639-I732 WeakPolarHBondContact CA-O 3.45Å; F640-I732 HydrophobicContact CD2-CB 4.2Å; F640-I732 HydrophobicContact CE1-CB 4.46Å; F640-I732 HydrophobicContact CE1-CG2 4.11Å; F640-I732 HydrophobicContact CE2-CB 3.8Å; F640-I732 HydrophobicContact CE2-CD1 3.83Å; F640-I732 HydrophobicContact CE2-CG1 4.36Å; F640-I732 HydrophobicContact CE2-CG2 3.96Å; F640-I732 HydrophobicContact CZ-CB 3.94Å; F640-I732 HydrophobicContact CZ-CD1 4.44Å; F640-I732 HydrophobicContact CZ-CG2 3.59Å; F640-I732 PolarHBondContact N-O 3.09Å; F640-I732 PolarHBondContact O-N 3.04Å; A642-I732 HydrophobicContact CB-CD1 4.08Å; F644-I732 HydrophobicContact CE2-CD1 4.32Å; F644-I732 HydrophobicContact CZ-CD1 3.82Å; M658-I732 HydrophobicContact SD-CD1 3.55Å; M658-I732 VanDerWaalsContact SD-CD1 3.55Å; I732-F749 HydrophobicContact CD1-CE2 3.91Å; I732-F749 HydrophobicContact CD1-CZ 4.01Å; I732-F749 HydrophobicContact CG2-CE1 4.32Å; I732-F749 HydrophobicContact CG2-CE2 4.24Å; I732-F749 HydrophobicContact CG2-CZ 3.82Å; I732-T753 HydrophobicContact CG2-CG2 3.98Å; I732-I755 HydrophobicContact CG1-CG1 4.3Å; I732-I755 HydrophobicContact CG1-CG2 4.24Å
733V88.5Confident71.6Confident0 Ų065.2 Ų65.20%035%0.345CS..EExtended strand (participates in β ladder)trans-130.299-178.1173.30000107.7I628 K632 K636 V639 L731 A754I628-V733 HydrophobicContact CD1-CG2 3.7Å; K632-V733 HydrophobicContact CG-CG1 4.33Å; K636-V733 HydrophobicContact CB-CG1 3.94Å; K636-V733 HydrophobicContact CG-CG1 3.69Å; V639-V733 HydrophobicContact CG1-CG2 4Å; V639-V733 HydrophobicContact CG2-CG1 4.39Å; V639-V733 HydrophobicContact CG2-CG2 4.25Å; L731-V733 HydrophobicContact CG-CG2 4.41Å; V733-A754 HydrophobicContact CB-CB 4.29Å; V733-A754 PolarHBondContact N-O 3.16Å; V733-A754 PolarHBondContact O-N 3.32Å
734T84Confident70.2Confident6 Ų667.5 Ų67.54%0.03735%0.353CS..EExtended strand (participates in β ladder)trans-129158.9-168.9-160.40000112.7K636 D637 A638 F640 T753K636-T734 CarbonylContact C-O 3.5Å; D637-T734 PolarHBondContact N-O 2.92Å; D637-T734 VanDerWaalsContact N-O 3.1Å; A638-T734 HydrophobicContact CB-CG2 4.06Å; A638-T734 PolarHBondContact N-O 3.33Å; A638-T734 PolarHBondContact O-N 2.86Å; F640-T734 HydrophobicContact CE1-CG2 4.07Å; T734-T753 PolarHBondContact OG1-OG1 3.45Å
735D78.8Confident69Low30 Ų3069.2 Ų69.216%0.1636%0.362CS..  trans-93.7165.6157.5-63.1-57.1000108.6K636 D637 E737 K786K636-D735 VanDerWaalsContact CD-CG 3.46Å; K636-D735 VanDerWaalsContact CD-OD1 3.23Å; K636-D735 WeakPolarHBondContact CD-OD1 3.4Å; K636-D735 VanDerWaalsContact CD-OD2 3.3Å; K636-D735 WeakPolarHBondContact CD-OD2 3.3Å; K636-D735 WeakPolarHBondContact CE-OD2 2.96Å; K636-D735 IonicContact NZ-OD2 2.73Å; K636-D735 PolarHBondContact NZ-OD2 2.81Å; D637-D735 PolarHBondContact N-OD1 3.1Å; D637-D735 WeakPolarHBondContact OD2-CB 3.23Å; D735-E737 PolarHBondContact O-N 3.24Å; D735-K786 IonicContact OD1-NZ 2.99Å
736F67.5Low68.3Low30 Ų3067.4 Ų67.413%0.13235%0.354CS..  trans-88.491.3171.5-69.9-57.4000110.6D637 A638 I666 F670 F671 W679 S738 L747D637-F736 HydrophobicContact CB-CD2 3.55Å; D637-F736 HydrophobicContact CB-CE2 3.98Å; D637-F736 HydrophobicContact CB-CG 4.24Å; D637-F736 PolarHBondContact OD2-N 3.2Å; A638-F736 HydrophobicContact CB-CE1 4.29Å; A638-F736 HydrophobicContact CB-CE2 4.47Å; A638-F736 HydrophobicContact CB-CZ 3.92Å; I666-F736 HydrophobicContact CG2-CE2 4.39Å; I666-F736 HydrophobicContact CG2-CZ 4.39Å; F670-F736 HydrophobicContact CB-CD2 4.26Å; F670-F736 HydrophobicContact CD1-CD2 4.39Å; F670-F736 HydrophobicContact CD2-CB 4.48Å; F670-F736 HydrophobicContact CD2-CD2 4.31Å; F670-F736 HydrophobicContact CE1-CB 4.25Å; F670-F736 HydrophobicContact CE2-CB 4.18Å; F670-F736 HydrophobicContact CG-CD2 4.08Å; F670-F736 HydrophobicContact CZ-CB 4.06Å; F671-F736 HydrophobicContact CE2-CE2 4.2Å; F671-F736 HydrophobicContact CE2-CZ 4.31Å; F671-F736 HydrophobicContact CZ-CZ 4.41Å; W679-F736 AromaticContact CZ2-CE1 3.81Å; W679-F736 HydrophobicContact CZ2-CE1 3.81Å; W679-F736 HydrophobicContact CZ2-CZ 4.17Å; F736-S738 PolarHBondContact O-N 2.03Å; F736-L747 HydrophobicContact CD1-CD2 4.47Å
737E60.1Low67.7Low63 Ų6364.9 Ų64.929%0.29434%0.341SS..  trans-81.598.2166.6-64.9-161.5135.300108.9D735 F739 S750 K752D735-E737 PolarHBondContact O-N 3.24Å; E737-F739 PolarHBondContact O-N 3.45Å; E737-S750 VanDerWaalsContact OE2-CB 3.23Å; E737-S750 WeakPolarHBondContact OE2-CB 3.34Å; E737-S750 PolarHBondContact OE2-OG 2.86Å; E737-K752 WeakPolarHBondContact OE1-CD 3.31Å; E737-K752 WeakPolarHBondContact OE1-CE 3Å; E737-K752 IonicContact OE1-NZ 3.28Å; E737-K752 PolarHBondContact OE1-NZ 2.83Å
738S49.7Very low67.7Low85 Ų8563.1 Ų63.159%0.59432%0.318SS*.  trans-73.9110-173.354.50000111.7F736F736-S738 PolarHBondContact O-N 2.03Å
739F44Very low67.5Low149 Ų14960.9 Ų60.965%0.65430%0.304SS*.  trans-70130.8164.6-142.3-89.6000109.4E737 N741 L748E737-F739 PolarHBondContact O-N 3.45Å; F739-N741 PolarHBondContact O-N 3.45Å; F739-L748 HydrophobicContact CD2-CD2 4.21Å
740T39.4Very low66.7Low136 Ų13659.3 Ų59.383%0.83429%0.294SS*.SBendtrans-81.461.3-169.147.70000112.8
741N39.7Very low65.8Low71 Ų7161.4 Ų61.438%0.3831%0.307SS..  trans-14094.2166-164.3-20.7000111.5F739 I743 R744F739-N741 PolarHBondContact O-N 3.45Å; N741-I743 PolarHBondContact O-N 2.96Å; N741-I743 VanDerWaalsContact OD1-CB 3.27Å; N741-I743 WeakPolarHBondContact OD1-CB 3.22Å; N741-I743 WeakPolarHBondContact OD1-CG1 3.33Å; N741-I743 PolarHBondContact OD1-N 3.43Å; N741-I743 VanDerWaalsContact OD1-N 3.14Å; N741-R744 PolarHBondContact O-N 3.44Å
742K44.6Very low65.1Low186 Ų18666.7 Ų66.781%0.80933%0.33SS*.THydrogen-bonded Turntrans-61.1-4.7178.9-67.5-174.1177.4-177.30114.5
743I44.3Very low64.7Low146 Ų14667.3 Ų67.375%0.74933%0.333SS*.THydrogen-bonded Turntrans-94.9-28-175.4-50.9173.8000111.6N741N741-I743 PolarHBondContact O-N 2.96Å; N741-I743 VanDerWaalsContact OD1-CB 3.27Å; N741-I743 WeakPolarHBondContact OD1-CB 3.22Å; N741-I743 WeakPolarHBondContact OD1-CG1 3.33Å; N741-I743 PolarHBondContact OD1-N 3.43Å; N741-I743 VanDerWaalsContact OD1-N 3.14Å
744R50.6Low64.5Low181 Ų18167.3 Ų67.368%0.68333%0.333SS*.THydrogen-bonded Turntrans-108-18.3-170.2-69.3-168.8175.9-174.20.2116.3N741 E746N741-R744 PolarHBondContact O-N 3.44Å; R744-E746 HydrophobicContact CB-CG 4.29Å; R744-E746 VanDerWaalsContact O-CG 3.3Å; R744-E746 WeakPolarHBondContact O-CG 3Å; R744-E746 PolarHBondContact O-N 2.91Å
745N59.1Low64.5Low58 Ų5868.2 Ų68.231%0.3134%0.338SS..  trans54.443.7170.3-50-40.7000116.6Y678Y678-N745 HydrophobicContact CD2-CB 3.91Å; Y678-N745 HydrophobicContact CE2-CB 3.14Å; Y678-N745 WeakPolarHBondContact CE2-ND2 3.36Å; Y678-N745 PolarHBondContact OH-ND2 3.04Å
746E68.4Low64.9Low45 Ų4567.5 Ų67.521%0.2133%0.334CS..  trans-105.1146.7-178.6-45.5-170.2103.900111.2R655 P709 W711 R744R655-E746 IonicContact CZ-OE1 3.68Å; R655-E746 VanDerWaalsContact CZ-OE1 3.28Å; R655-E746 IonicContact NE-OE1 3.86Å; R655-E746 PolarHBondContact NE-OE1 3.34Å; R655-E746 IonicContact NH2-OE1 2.84Å; R655-E746 PolarHBondContact NH2-OE1 2.86Å; P709-E746 HydrophobicContact CB-CB 4.3Å; P709-E746 HydrophobicContact CB-CG 4.13Å; P709-E746 WeakPolarHBondContact CB-OE1 3.19Å; P709-E746 HydrophobicContact CG-CB 4.03Å; P709-E746 HydrophobicContact CG-CG 3.7Å; W711-E746 PolarHBondContact NE1-OE2 3.09Å; R744-E746 HydrophobicContact CB-CG 4.29Å; R744-E746 VanDerWaalsContact O-CG 3.3Å; R744-E746 WeakPolarHBondContact O-CG 3Å; R744-E746 PolarHBondContact O-N 2.91Å
747L76.2Confident65.8Low33 Ų3369.5 Ų69.517%0.17335%0.35CS..EExtended strand (participates in β ladder)trans-85.9150.9175.9-66.6176.9000110.8M658 W679 V708 P709 V710 W711 F736 F749M658-L747 HydrophobicContact CE-CD1 3.92Å; W679-L747 HydrophobicContact CZ2-CD1 4.27Å; V708-L747 HydrophobicContact CG1-CD1 3.72Å; V708-L747 HydrophobicContact CG1-CG 4.08Å; P709-L747 PolarHBondContact O-N 2.88Å; V710-L747 CarbonylContact C-O 3.55Å; V710-L747 WeakPolarHBondContact CA-O 3.36Å; V710-L747 HydrophobicContact CG2-CB 4.26Å; V710-L747 HydrophobicContact CG2-CD1 4.33Å; W711-L747 PolarHBondContact N-O 2.83Å; F736-L747 HydrophobicContact CD1-CD2 4.47Å; L747-F749 HydrophobicContact CD1-CE1 4.45Å
748L80.1Confident67.2Low18 Ų1869.4 Ų69.49%0.09435%0.347CS..EExtended strand (participates in β ladder)trans-114.5128.5164.6179.268.4000108.7M653 W711 F739M653-L748 HydrophobicContact CE-CD1 3.82Å; W711-L748 HydrophobicContact CB-CD1 3.93Å; F739-L748 HydrophobicContact CD2-CD2 4.21Å
749F83.4Confident69Low2 Ų272.7 Ų72.71%0.00935%0.346CS..  trans-99142163.4-66.7-12.8000109.7F640 F644 M658 V710 W711 V712 I732 L747 T753 I755F640-F749 HydrophobicContact CZ-CZ 4.28Å; F644-F749 HydrophobicContact CE1-CE2 4.14Å; F644-F749 HydrophobicContact CZ-CE2 4.02Å; M658-F749 HydrophobicContact CE-CZ 4.13Å; M658-F749 HydrophobicContact SD-CE2 4.09Å; M658-F749 HydrophobicContact SD-CZ 3.73Å; V710-F749 HydrophobicContact CG1-CB 4.35Å; V710-F749 HydrophobicContact CG1-CD1 3.95Å; V710-F749 HydrophobicContact CG1-CD2 3.39Å; V710-F749 HydrophobicContact CG1-CE1 4.05Å; V710-F749 HydrophobicContact CG1-CE2 3.51Å; V710-F749 HydrophobicContact CG1-CG 3.62Å; V710-F749 HydrophobicContact CG1-CZ 3.84Å; V710-F749 HydrophobicContact CG2-CE2 4.39Å; V710-F749 HydrophobicContact CG2-CZ 4.19Å; W711-F749 PolarHBondContact O-N 3.4Å; V712-F749 HydrophobicContact CG2-CB 4.37Å; I732-F749 HydrophobicContact CD1-CE2 3.91Å; I732-F749 HydrophobicContact CD1-CZ 4.01Å; I732-F749 HydrophobicContact CG2-CE1 4.32Å; I732-F749 HydrophobicContact CG2-CE2 4.24Å; I732-F749 HydrophobicContact CG2-CZ 3.82Å; L747-F749 HydrophobicContact CD1-CE1 4.45Å; F749-T753 HydrophobicContact CB-CG2 4.13Å; F749-T753 HydrophobicContact CD1-CG2 3.87Å; F749-T753 HydrophobicContact CD2-CG2 4.13Å; F749-T753 HydrophobicContact CE1-CG2 4.3Å; F749-T753 HydrophobicContact CG-CG2 3.78Å; F749-I755 HydrophobicContact CD2-CD1 3.62Å; F749-I755 HydrophobicContact CE2-CD1 3.87Å
750S72.5Confident70.8Confident5 Ų570.3 Ų70.34%0.03535%0.348CS..  trans-133.9178.6179.669.70000110.8E716 E737 K752 T753E716-S750 VanDerWaalsContact OE2-CA 3.27Å; E716-S750 WeakPolarHBondContact OE2-CA 3.44Å; E737-S750 VanDerWaalsContact OE2-CB 3.23Å; E737-S750 WeakPolarHBondContact OE2-CB 3.34Å; E737-S750 PolarHBondContact OE2-OG 2.86Å; S750-K752 PolarHBondContact O-N 2.9Å; S750-T753 PolarHBondContact N-OG1 3.37Å; S750-T753 WeakPolarHBondContact O-CB 3.31Å; S750-T753 PolarHBondContact O-N 3.2Å
751T71.7Confident72.9Confident46 Ų4667.8 Ų67.828%0.28234%0.336SS..THydrogen-bonded Turntrans-48.1-19.9173.162.30000115.7P619 S622 E716P619-T751 HydrophobicContact CG-CG2 4.09Å; S622-T751 PolarHBondContact N-O 3.21Å; E716-T751 HydrophobicContact CG-CG2 4.16Å; E716-T751 WeakPolarHBondContact OE2-CG2 3.43Å; E716-T751 PolarHBondContact OE2-N 3.07Å
752K75.4Confident75.1Confident111 Ų11165.7 Ų65.748%0.48332%0.323SS..THydrogen-bonded Turntrans-82-18.1175.5-61.8173.3-167.7161.90113.9K636 E737 S750K636-K752 PolarHBondContact NZ-O 3.45Å; E737-K752 WeakPolarHBondContact OE1-CD 3.31Å; E737-K752 WeakPolarHBondContact OE1-CE 3Å; E737-K752 IonicContact OE1-NZ 3.28Å; E737-K752 PolarHBondContact OE1-NZ 2.83Å; S750-K752 PolarHBondContact O-N 2.9Å
753T81.3Confident77.1Confident12 Ų1262.1 Ų62.17%0.07431%0.307CS..  trans-82.1115179.8-57.40000109.6I732 T734 F749 S750 I755I732-T753 HydrophobicContact CG2-CG2 3.98Å; T734-T753 PolarHBondContact OG1-OG1 3.45Å; F749-T753 HydrophobicContact CB-CG2 4.13Å; F749-T753 HydrophobicContact CD1-CG2 3.87Å; F749-T753 HydrophobicContact CD2-CG2 4.13Å; F749-T753 HydrophobicContact CE1-CG2 4.3Å; F749-T753 HydrophobicContact CG-CG2 3.78Å; S750-T753 PolarHBondContact N-OG1 3.37Å; S750-T753 WeakPolarHBondContact O-CB 3.31Å; S750-T753 PolarHBondContact O-N 3.2Å; T753-I755 HydrophobicContact CG2-CD1 4.36Å; T753-I755 HydrophobicContact CG2-CG1 3.93Å
754A83.6Confident79Confident1 Ų164.9 Ų64.91%0.00831%0.308CS..EExtended strand (participates in β ladder)trans-91.5110.8177.400000109.7V733V733-A754 HydrophobicContact CB-CB 4.29Å; V733-A754 PolarHBondContact N-O 3.16Å; V733-A754 PolarHBondContact O-N 3.32Å
755I84.9Confident80.8Confident24 Ų2459.7 Ų59.712%0.12329%0.289CS..EExtended strand (participates in β ladder)trans-104.3120176.2-53.4-167.5000107.7F644 P722 I724 Y730 I732 F749 T753F644-I755 HydrophobicContact CZ-CD1 4.2Å; P722-I755 HydrophobicContact CB-CB 4.28Å; P722-I755 HydrophobicContact CB-CD1 3.65Å; P722-I755 HydrophobicContact CB-CG1 4.1Å; P722-I755 HydrophobicContact CG-CD1 3.91Å; I724-I755 HydrophobicContact CD1-CD1 4.16Å; I724-I755 HydrophobicContact CG1-CD1 4.38Å; Y730-I755 HydrophobicContact CD1-CG2 3.54Å; Y730-I755 HydrophobicContact CD2-CG2 4.4Å; Y730-I755 HydrophobicContact CE1-CG2 4.31Å; Y730-I755 HydrophobicContact CG-CG2 3.6Å; I732-I755 HydrophobicContact CG1-CG1 4.3Å; I732-I755 HydrophobicContact CG1-CG2 4.24Å; F749-I755 HydrophobicContact CD2-CD1 3.62Å; F749-I755 HydrophobicContact CE2-CD1 3.87Å; T753-I755 HydrophobicContact CG2-CD1 4.36Å; T753-I755 HydrophobicContact CG2-CG1 3.93Å
756L86.2Confident82.3Confident16 Ų1657 Ų578%0.08428%0.275CS..EExtended strand (participates in β ladder)trans-128.5126.1-173-56.3173.2000109.9I628 Y730 L731 W758 W762I628-L756 HydrophobicContact CD1-CD1 4.28Å; I628-L756 HydrophobicContact CG1-CD1 4.22Å; Y730-L756 CarbonylContact C-O 3.59Å; Y730-L756 WeakPolarHBondContact CA-O 3.36Å; L731-L756 PolarHBondContact N-O 3.5Å; L731-L756 PolarHBondContact O-N 2.95Å; L756-W758 PolarHBondContact O-N 2.89Å; L756-W762 HydrophobicContact CB-CH2 3.65Å; L756-W762 HydrophobicContact CB-CZ3 4.06Å; L756-W762 HydrophobicContact CD1-CH2 4.41Å
757P87.7Confident83.2Confident72 Ų7257.7 Ų57.747%0.46828%0.279SS..EExtended strand (participates in β ladder)trans-52.9128.9179.2-27.233.4000111.8Y730 W762Y730-P757 HydrophobicContact CD1-CB 4.43Å; Y730-P757 HydrophobicContact CD1-CG 4.24Å; Y730-P757 HydrophobicContact CE1-CB 4.38Å; Y730-P757 HydrophobicContact CE1-CG 3.98Å; P757-W762 WeakPolarHBondContact O-CH2 3.04Å; P757-W762 WeakPolarHBondContact O-CZ3 3.17Å
758W87.9Confident83.8Confident60 Ų6063.7 Ų63.723%0.22730%0.299CS..  trans-60.1142.2-170.6177.6-119000112.4E641 W664 S729 L731 L756 W762 K763 L766E641-W758 HydrophobicContact CB-CE3 4.39Å; E641-W758 HydrophobicContact CB-CZ3 4.36Å; E641-W758 VanDerWaalsContact CD-CE2 3.49Å; E641-W758 HydrophobicContact CG-CD2 3.98Å; E641-W758 HydrophobicContact CG-CE3 3.99Å; E641-W758 HydrophobicContact CG-CG 4.35Å; E641-W758 HydrophobicContact CG-CZ3 4.39Å; E641-W758 PolarHBondContact OE1-NE1 2.85Å; E641-W758 VanDerWaalsContact OE2-CE2 3.3Å; E641-W758 WeakPolarHBondContact OE2-CZ2 3.04Å; W664-W758 HydrophobicContact CZ2-CH2 4.03Å; W664-W758 AromaticContact NE1-CH2 3.94Å; S729-W758 WeakPolarHBondContact O-CB 3.43Å; S729-W758 PolarHBondContact O-N 3.25Å; L731-W758 HydrophobicContact CB-CE3 4.03Å; L731-W758 HydrophobicContact CB-CZ3 4.37Å; L731-W758 HydrophobicContact CD1-CZ3 4.25Å; L731-W758 HydrophobicContact CD2-CZ3 4.27Å; L756-W758 PolarHBondContact O-N 2.89Å; W758-W762 AromaticContact CE3-CE3 3.87Å; W758-W762 HydrophobicContact CE3-CE3 3.87Å; W758-W762 HydrophobicContact CE3-CZ3 4.5Å; W758-W762 HydrophobicContact CH2-CB 4.42Å; W758-W762 HydrophobicContact CZ3-CB 4.22Å; W758-W762 HydrophobicContact CZ3-CE3 4.22Å; W758-K763 HydrophobicContact CZ2-CB 4.33Å; W758-L766 HydrophobicContact CH2-CD1 4Å; W758-L766 HydrophobicContact CZ3-CD1 3.81Å
759R88.3Confident84.3Confident154 Ų15463.7 Ų63.758%0.58130%0.299SS*.  trans-132.8124.7175.2-57.5-172.5-175.2-159.9-0.1109.3S761 W762R759-S761 PolarHBondContact O-N 2.03Å; R759-W762 HydrophobicContact CB-CD2 3.95Å; R759-W762 HydrophobicContact CB-CE3 4.18Å; R759-W762 HydrophobicContact CB-CG 4.31Å; R759-W762 HydrophobicContact CB-CZ2 4.38Å; R759-W762 HydrophobicContact CB-CZ3 4.49Å; R759-W762 HydrophobicContact CG-CD2 4.45Å; R759-W762 HydrophobicContact CG-CH2 4.07Å; R759-W762 HydrophobicContact CG-CZ2 4Å; R759-W762 HydrophobicContact CG-CZ3 4.34Å; R759-W762 WeakPolarHBondContact O-CB 3.28Å; R759-W762 PolarHBondContact O-N 3.47Å
760S81.6Confident84.5Confident100 Ų10066 Ų6670%0.69931%0.307SS*.G310 helixtrans-51-34.5178.357.10000113.5W762 K763S760-W762 PolarHBondContact O-N 2.92Å; S760-K763 WeakPolarHBondContact O-CB 3.44Å; S760-K763 PolarHBondContact O-N 2.75Å; S760-K763 VanDerWaalsContact O-N 3.09Å
761S82.8Confident85.1Confident83 Ų8373.1 Ų73.158%0.5833%0.333SS*.G310 helixtrans-62.3-19.2175.760.20000114.6R759R759-S761 PolarHBondContact O-N 2.03Å
762W87.2Confident85.9Confident26 Ų2677.5 Ų77.510%0.09835%0.345CS..G310 helixtrans-74.4-26.1173.1-65.1-19.9000113.2L731 L756 P757 W758 R759 S760 R764 R765 L766L731-W762 HydrophobicContact CB-CE3 3.79Å; L731-W762 HydrophobicContact CB-CZ3 3.59Å; L731-W762 HydrophobicContact CD2-CD2 3.97Å; L731-W762 HydrophobicContact CD2-CE3 3.4Å; L731-W762 VanDerWaalsContact CD2-CE3 3.4Å; L731-W762 HydrophobicContact CD2-CG 4.5Å; L731-W762 HydrophobicContact CD2-CZ3 3.91Å; L731-W762 HydrophobicContact CG-CE3 4.28Å; L731-W762 HydrophobicContact CG-CZ3 4.42Å; L756-W762 HydrophobicContact CB-CH2 3.65Å; L756-W762 HydrophobicContact CB-CZ3 4.06Å; L756-W762 HydrophobicContact CD1-CH2 4.41Å; P757-W762 WeakPolarHBondContact O-CH2 3.04Å; P757-W762 WeakPolarHBondContact O-CZ3 3.17Å; W758-W762 AromaticContact CE3-CE3 3.87Å; W758-W762 HydrophobicContact CE3-CE3 3.87Å; W758-W762 HydrophobicContact CE3-CZ3 4.5Å; W758-W762 HydrophobicContact CH2-CB 4.42Å; W758-W762 HydrophobicContact CZ3-CB 4.22Å; W758-W762 HydrophobicContact CZ3-CE3 4.22Å; R759-W762 HydrophobicContact CB-CD2 3.95Å; R759-W762 HydrophobicContact CB-CE3 4.18Å; R759-W762 HydrophobicContact CB-CG 4.31Å; R759-W762 HydrophobicContact CB-CZ2 4.38Å; R759-W762 HydrophobicContact CB-CZ3 4.49Å; R759-W762 HydrophobicContact CG-CD2 4.45Å; R759-W762 HydrophobicContact CG-CH2 4.07Å; R759-W762 HydrophobicContact CG-CZ2 4Å; R759-W762 HydrophobicContact CG-CZ3 4.34Å; R759-W762 WeakPolarHBondContact O-CB 3.28Å; R759-W762 PolarHBondContact O-N 3.47Å; S760-W762 PolarHBondContact O-N 2.92Å; W762-R764 PolarHBondContact O-N 3.43Å; W762-R765 CarbonylContact O-C 3.43Å; W762-R765 WeakPolarHBondContact O-CA 3.33Å; W762-R765 WeakPolarHBondContact O-CB 3.47Å; W762-R765 PolarHBondContact O-N 3.17Å; W762-L766 HydrophobicContact CB-CD1 4.14Å; W762-L766 WeakPolarHBondContact O-CG 3.06Å; W762-L766 PolarHBondContact O-N 3.31Å
763K85Confident86.3Confident111 Ų11174.4 Ų74.448%0.48333%0.332SS..Hα-helixtrans-53.4-50.7179.5-163.9170.9-175.4171.50111.4W664 W758 S760 R765 L766 I767W664-K763 HydrophobicContact CH2-CG 3.9Å; W664-K763 HydrophobicContact CZ2-CG 4.15Å; W758-K763 HydrophobicContact CZ2-CB 4.33Å; S760-K763 WeakPolarHBondContact O-CB 3.44Å; S760-K763 PolarHBondContact O-N 2.75Å; S760-K763 VanDerWaalsContact O-N 3.09Å; K763-R765 PolarHBondContact O-N 3.33Å; K763-L766 PolarHBondContact O-N 3.33Å; K763-I767 HydrophobicContact CG-CD1 4.23Å; K763-I767 WeakPolarHBondContact O-CB 3.48Å; K763-I767 WeakPolarHBondContact O-CD1 3.24Å; K763-I767 WeakPolarHBondContact O-CG1 3.13Å; K763-I767 PolarHBondContact O-N 3.17Å
764R85.1Confident86.4Confident205 Ų20580 Ų8077%0.77436%0.361SS*.Hα-helixtrans-64.8-17.3175.3-60.3-172.5-170.3172.93.5114.5W762 R768W762-R764 PolarHBondContact O-N 3.43Å; R764-R768 WeakPolarHBondContact O-CG 3.06Å; R764-R768 PolarHBondContact O-NE 2.79Å; R764-R768 VanDerWaalsContact O-NE 3.1Å
765R89.3Confident86.5Confident71 Ų7190 Ų9027%0.26840%0.399SS..Hα-helixtrans-92.1-42.4179.4-170.1176.9178.5108.8-5.6111.2I628 W762 K763 R768 F769I628-R765 VanDerWaalsContact O-CZ 3.27Å; I628-R765 PolarHBondContact O-NE 2.9Å; I628-R765 PolarHBondContact O-NH2 3.16Å; W762-R765 CarbonylContact O-C 3.43Å; W762-R765 WeakPolarHBondContact O-CA 3.33Å; W762-R765 WeakPolarHBondContact O-CB 3.47Å; W762-R765 PolarHBondContact O-N 3.17Å; K763-R765 PolarHBondContact O-N 3.33Å; R765-R768 WeakPolarHBondContact O-CB 3.45Å; R765-R768 PolarHBondContact O-N 3.23Å; R765-F769 HydrophobicContact CG-CE1 4.18Å; R765-F769 HydrophobicContact CG-CE2 4.03Å; R765-F769 HydrophobicContact CG-CZ 3.8Å; R765-F769 WeakPolarHBondContact O-CG 3.39Å; R765-F769 PolarHBondContact O-N 2.95Å
766L90.2Very high86.4Confident3 Ų389.9 Ų89.92%0.01640%0.404CS..Hα-helixtrans-70.3-37.6177.5-63.2166000111.6F633 V639 W664 L731 W758 W762 K763 R768 F769 R770F633-L766 HydrophobicContact CD2-CD2 4.02Å; F633-L766 HydrophobicContact CE2-CD2 4.03Å; V639-L766 HydrophobicContact CG1-CD2 4.38Å; W664-L766 HydrophobicContact CD2-CB 3.53Å; W664-L766 HydrophobicContact CD2-CD1 3.82Å; W664-L766 HydrophobicContact CD2-CG 4.24Å; W664-L766 HydrophobicContact CE3-CB 3.42Å; W664-L766 VanDerWaalsContact CE3-CB 3.42Å; W664-L766 HydrophobicContact CG-CB 4.07Å; W664-L766 HydrophobicContact CG-CD1 3.88Å; W664-L766 HydrophobicContact CG-CG 4.4Å; W664-L766 HydrophobicContact CH2-CB 4.23Å; W664-L766 HydrophobicContact CZ2-CB 4.32Å; W664-L766 HydrophobicContact CZ2-CD1 4.25Å; W664-L766 HydrophobicContact CZ3-CB 3.8Å; L731-L766 HydrophobicContact CD1-CD1 4.05Å; L731-L766 HydrophobicContact CD2-CD1 3.82Å; L731-L766 HydrophobicContact CD2-CD2 4.4Å; W758-L766 HydrophobicContact CH2-CD1 4Å; W758-L766 HydrophobicContact CZ3-CD1 3.81Å; W762-L766 HydrophobicContact CB-CD1 4.14Å; W762-L766 WeakPolarHBondContact O-CG 3.06Å; W762-L766 PolarHBondContact O-N 3.31Å; K763-L766 PolarHBondContact O-N 3.33Å; L766-R768 VanDerWaalsContact C-N 3.29Å; L766-R768 PolarHBondContact O-N 3.49Å; L766-F769 HydrophobicContact CD2-CD2 4.36Å; L766-F769 PolarHBondContact O-N 2.79Å; L766-F769 VanDerWaalsContact O-N 3.13Å; L766-R770 WeakPolarHBondContact O-CB 3.4Å; L766-R770 PolarHBondContact O-N 2.89Å
767I86.8Confident86.3Confident58 Ų5890.2 Ų90.230%0.29741%0.409SS..Hα-helixtrans-55.3-45.2167.7-67.9167.2000110.7W664 K763 R771W664-I767 HydrophobicContact CH2-CG1 3.92Å; W664-I767 HydrophobicContact CZ3-CG1 3.65Å; K763-I767 HydrophobicContact CG-CD1 4.23Å; K763-I767 WeakPolarHBondContact O-CB 3.48Å; K763-I767 WeakPolarHBondContact O-CD1 3.24Å; K763-I767 WeakPolarHBondContact O-CG1 3.13Å; K763-I767 PolarHBondContact O-N 3.17Å; I767-R771 WeakPolarHBondContact O-CB 3.4Å; I767-R771 WeakPolarHBondContact O-CG 3.23Å; I767-R771 PolarHBondContact O-N 3.25Å
768R88.8Confident86.2Confident160 Ų16087.2 Ų87.260%0.60439%0.389SS*.Hα-helixtrans-68-32.3176.9-78-172.6-70.4166.7-5.6113.3R764 R765 L766 R772R764-R768 WeakPolarHBondContact O-CG 3.06Å; R764-R768 PolarHBondContact O-NE 2.79Å; R764-R768 VanDerWaalsContact O-NE 3.1Å; R765-R768 WeakPolarHBondContact O-CB 3.45Å; R765-R768 PolarHBondContact O-N 3.23Å; L766-R768 VanDerWaalsContact C-N 3.29Å; L766-R768 PolarHBondContact O-N 3.49Å; R768-R772 WeakPolarHBondContact O-CB 3.5Å; R768-R772 WeakPolarHBondContact O-CG 3.31Å; R768-R772 PolarHBondContact O-N 2.04Å; R768-R772 VanDerWaalsContact O-N 3.16Å
769F91.7Very high85.9Confident18 Ų1890.3 Ų90.38%0.07941%0.407CS..Hα-helixtrans-71.6-45.6174.9-67.8-11.9000111.6I628 L630 F633 R765 L766 R771 R772 E773I628-F769 HydrophobicContact CG2-CE2 4.05Å; I628-F769 WeakPolarHBondContact O-CE2 3.13Å; I628-F769 WeakPolarHBondContact O-CZ 3.36Å; L630-F769 HydrophobicContact CB-CD1 4.17Å; L630-F769 HydrophobicContact CB-CE1 3.98Å; L630-F769 HydrophobicContact CB-CZ 4.34Å; L630-F769 HydrophobicContact CD1-CB 3.84Å; L630-F769 HydrophobicContact CD1-CD1 3.76Å; L630-F769 HydrophobicContact CD1-CE1 4.44Å; L630-F769 HydrophobicContact CD1-CG 3.8Å; F633-F769 HydrophobicContact CB-CD2 3.9Å; F633-F769 HydrophobicContact CB-CE2 4.46Å; F633-F769 HydrophobicContact CD1-CB 3.8Å; F633-F769 HydrophobicContact CD2-CB 4.13Å; F633-F769 AromaticContact CD2-CD2 3.99Å; F633-F769 HydrophobicContact CD2-CD2 3.99Å; F633-F769 HydrophobicContact CE1-CB 3.82Å; F633-F769 HydrophobicContact CE2-CB 4.14Å; F633-F769 HydrophobicContact CG-CB 3.96Å; F633-F769 AromaticContact CG-CD2 3.92Å; F633-F769 HydrophobicContact CG-CD2 3.92Å; F633-F769 HydrophobicContact CG-CG 4.34Å; F633-F769 HydrophobicContact CZ-CB 3.99Å; R765-F769 HydrophobicContact CG-CE1 4.18Å; R765-F769 HydrophobicContact CG-CE2 4.03Å; R765-F769 HydrophobicContact CG-CZ 3.8Å; R765-F769 WeakPolarHBondContact O-CG 3.39Å; R765-F769 PolarHBondContact O-N 2.95Å; L766-F769 HydrophobicContact CD2-CD2 4.36Å; L766-F769 PolarHBondContact O-N 2.79Å; L766-F769 VanDerWaalsContact O-N 3.13Å; F769-R771 PolarHBondContact O-N 3.13Å; F769-R772 CarbonylContact O-C 3.35Å; F769-R772 WeakPolarHBondContact O-CA 3.39Å; F769-R772 WeakPolarHBondContact O-CB 3.29Å; F769-R772 PolarHBondContact O-N 3.31Å; F769-E773 PolarHBondContact O-N 3.35Å
770R86Confident85.5Confident49 Ų4992.1 Ų92.119%0.18542%0.418CS..Hα-helixtrans-60.9-43.3174-172.7171.4173.1167.1-4.1112.2I663 L766 R772 E773 N774I663-R770 PolarHBondContact O-NH1 2.89Å; I663-R770 VanDerWaalsContact O-NH1 3.1Å; L766-R770 WeakPolarHBondContact O-CB 3.4Å; L766-R770 PolarHBondContact O-N 2.89Å; R770-R772 PolarHBondContact O-N 2.9Å; R770-E773 PolarHBondContact O-N 3.21Å; R770-N774 PolarHBondContact O-N 3.32Å; R770-N774 PolarHBondContact O-OD1 3.27Å
771R86.7Confident85.4Confident156 Ų15689.8 Ų89.859%0.58940%0.396SS*.Hα-helixtrans-62.3-24.5171.9-76.5-177.1176.4-173.8-1.3113.8I767 F769 R775I767-R771 WeakPolarHBondContact O-CB 3.4Å; I767-R771 WeakPolarHBondContact O-CG 3.23Å; I767-R771 PolarHBondContact O-N 3.25Å; F769-R771 PolarHBondContact O-N 3.13Å; R771-R775 WeakPolarHBondContact O-CD 3.44Å; R771-R775 WeakPolarHBondContact O-CG 3.23Å
772R88.2Confident84.5Confident137 Ų13793.2 Ų93.252%0.51740%0.396SS..Hα-helixtrans-86-36.4173.7-77.3-178.269.1164.81.6112.2L630 R768 F769 R770 R775 A777L630-R772 HydrophobicContact CD2-CB 4.41Å; R768-R772 WeakPolarHBondContact O-CB 3.5Å; R768-R772 WeakPolarHBondContact O-CG 3.31Å; R768-R772 PolarHBondContact O-N 2.04Å; R768-R772 VanDerWaalsContact O-N 3.16Å; F769-R772 CarbonylContact O-C 3.35Å; F769-R772 WeakPolarHBondContact O-CA 3.39Å; F769-R772 WeakPolarHBondContact O-CB 3.29Å; F769-R772 PolarHBondContact O-N 3.31Å; R770-R772 PolarHBondContact O-N 2.9Å; R772-R775 CarbonylContact O-C 3.53Å; R772-R775 WeakPolarHBondContact O-CA 3.33Å; R772-R775 PolarHBondContact O-N 2.79Å; R772-A777 HydrophobicContact CB-CB 3.96Å; R772-A777 WeakPolarHBondContact O-CB 3.24Å; R772-A777 PolarHBondContact O-N 3.22Å
773E84Confident83Confident47 Ų4797.4 Ų97.422%0.2242%0.417CS..Hα-helixtrans-60.7-46.2172.4178.7160.2-136.900111.5F633 R665 F769 R770 R775 G776 C778F633-E773 HydrophobicContact CE1-CB 4.37Å; F633-E773 WeakPolarHBondContact CE1-OE2 3.28Å; R665-E773 WeakPolarHBondContact CG-OE2 3.36Å; R665-E773 IonicContact CZ-OE1 3.18Å; R665-E773 VanDerWaalsContact CZ-OE1 3.25Å; R665-E773 IonicContact NE-OE1 3.96Å; R665-E773 PolarHBondContact NE-OE1 3.49Å; R665-E773 IonicContact NE-OE2 2.89Å; R665-E773 PolarHBondContact NE-OE2 3.42Å; R665-E773 IonicContact NH2-OE1 3.15Å; R665-E773 PolarHBondContact NH2-OE1 2.9Å; F769-E773 PolarHBondContact O-N 3.35Å; R770-E773 PolarHBondContact O-N 3.21Å; E773-R775 PolarHBondContact O-N 2.04Å; E773-G776 PolarHBondContact O-N 2.76Å; E773-C778 HydrophobicContact CG-CB 4.2Å
774N82.9Confident81.3Confident129 Ų12998 Ų9869%0.6943%0.432SS*.THydrogen-bonded Turntrans-59.6-13.4172.6-71.922.6000113.8R770R770-N774 PolarHBondContact O-N 3.32Å; R770-N774 PolarHBondContact O-OD1 3.27Å
775R85.3Confident79.3Confident210 Ų21093.6 Ų93.679%0.79243%0.428SS*.THydrogen-bonded Turntrans-10931.9175.7-63.8176.1-179.7-168.9-1.6111.6R771 R772 E773 A777R771-R775 WeakPolarHBondContact O-CD 3.44Å; R771-R775 WeakPolarHBondContact O-CG 3.23Å; R772-R775 CarbonylContact O-C 3.53Å; R772-R775 WeakPolarHBondContact O-CA 3.33Å; R772-R775 PolarHBondContact O-N 2.79Å; E773-R775 PolarHBondContact O-N 2.04Å; R775-A777 PolarHBondContact O-N 2.83Å
776G82.6Confident76.9Confident22 Ų2296.5 Ų96.523%0.22744%0.443CS..THydrogen-bonded Turntrans69.4-3.5177.700000115.9E773 C778 E779E773-G776 PolarHBondContact O-N 2.76Å; G776-C778 PolarHBondContact O-N 2.93Å; G776-E779 WeakPolarHBondContact O-CB 3.39Å; G776-E779 WeakPolarHBondContact O-CG 3.01Å; G776-E779 PolarHBondContact O-N 3.4Å
777A85.2Confident74.5Confident23 Ų23103.6 Ų103.619%0.1948%0.48CS..THydrogen-bonded Turntrans-68.1-4.3-168.800000115.2L630 R772 R775 F781L630-A777 HydrophobicContact CD2-CB 4.48Å; R772-A777 HydrophobicContact CB-CB 3.96Å; R772-A777 WeakPolarHBondContact O-CB 3.24Å; R772-A777 PolarHBondContact O-N 3.22Å; R775-A777 PolarHBondContact O-N 2.83Å; A777-F781 WeakPolarHBondContact O-CE2 3.42Å
778C84.6Confident72.1Confident9 Ų9108.8 Ų108.86%0.06151%0.507CS..THydrogen-bonded Turntrans-89.1-15.9169.9-73.70000114.3C634 E773 G776 K780 F781C634-C778 HydrophobicContact CB-CB 3.5Å; C634-C778 WeakPolarHBondContact CB-SG 3.45Å; C634-C778 WeakPolarHBondContact SG-CA 3.39Å; C634-C778 WeakPolarHBondContact SG-CB 3.23Å; C634-C778 CovalentContact SG-SG 2.04Å; C634-C778 PolarHBondContact SG-SG 3.07Å; E773-C778 HydrophobicContact CG-CB 4.2Å; G776-C778 PolarHBondContact O-N 2.93Å; C778-K780 VanDerWaalsContact C-N 3.31Å; C778-K780 PolarHBondContact O-N 3.36Å; C778-F781 PolarHBondContact O-N 2.77Å
779E81.1Confident69.5Low126 Ų126105.8 Ų105.859%0.58951%0.511SS*.G310 helixtrans-61.3-41.2179.9-69.8156.4-166.100111.4G776 F781 R782G776-E779 WeakPolarHBondContact O-CB 3.39Å; G776-E779 WeakPolarHBondContact O-CG 3.01Å; G776-E779 PolarHBondContact O-N 3.4Å; E779-F781 PolarHBondContact O-N 2.79Å; E779-R782 PolarHBondContact O-N 3.23Å; E779-R782 VanDerWaalsContact O-N 3.1Å
780K80.5Confident67Low191 Ų191110.4 Ų110.483%0.8354%0.541SS*.G310 helixtrans-61.40.8174-54.5-165179.5-163.70114.8C778C778-K780 VanDerWaalsContact C-N 3.31Å; C778-K780 PolarHBondContact O-N 3.36Å
781F78.9Confident64.5Low52 Ų52117.3 Ų117.323%0.22857%0.572CS.*G310 helixtrans-123.4-1177.6-56.9-59.8000114.7L630 K631 C634 R635 A777 C778 E779 E783L630-F781 HydrophobicContact CD2-CE2 4.19Å; L630-F781 HydrophobicContact CG-CE2 4.08Å; K631-F781 HydrophobicContact CB-CD1 4.01Å; K631-F781 HydrophobicContact CB-CE1 3.82Å; K631-F781 HydrophobicContact CB-CG 4.5Å; K631-F781 HydrophobicContact CB-CZ 4.17Å; K631-F781 HydrophobicContact CD-CD1 4.22Å; K631-F781 HydrophobicContact CD-CE1 4.22Å; K631-F781 HydrophobicContact CG-CD1 3.72Å; K631-F781 HydrophobicContact CG-CE1 3.93Å; K631-F781 HydrophobicContact CG-CG 4.36Å; C634-F781 HydrophobicContact CB-CB 3.94Å; C634-F781 HydrophobicContact CB-CD2 3.65Å; C634-F781 HydrophobicContact CB-CG 4.19Å; R635-F781 HydrophobicContact CG-CB 4.26Å; A777-F781 WeakPolarHBondContact O-CE2 3.42Å; C778-F781 PolarHBondContact O-N 2.77Å; E779-F781 PolarHBondContact O-N 2.79Å; F781-E783 PolarHBondContact O-N 2.97Å
782R63.8Low61.7Low155 Ų155120 Ų12059%0.58558%0.582SS**  trans-67.6121.5167.1-79.9-171.7171.6107.7-8.4108.8E669 E779E669-R782 IonicContact OE1-CZ 2.68Å; E669-R782 IonicContact OE1-NE 3.66Å; E669-R782 PolarHBondContact OE1-NE 2.83Å; E669-R782 IonicContact OE1-NH2 3.59Å; E669-R782 PolarHBondContact OE1-NH2 2.78Å; E779-R782 PolarHBondContact O-N 3.23Å; E779-R782 VanDerWaalsContact O-N 3.1Å
783E56.2Low59Low113 Ų113119.9 Ų119.953%0.52860%0.599SS.*  trans-86.7136.3168.1-78.5167.6160.900109.1R635 F781 T785R635-E783 IonicContact CZ-OE1 3.79Å; R635-E783 IonicContact CZ-OE2 3.81Å; R635-E783 IonicContact NH1-OE1 3.07Å; R635-E783 PolarHBondContact NH1-OE1 2.85Å; R635-E783 IonicContact NH1-OE2 2.98Å; R635-E783 PolarHBondContact NH1-OE2 2.73Å; R635-E783 VanDerWaalsContact NH1-OE2 3.09Å; R635-E783 IonicContact NH2-OE1 3.95Å; R635-E783 PolarHBondContact NH2-OE1 3.27Å; R635-E783 IonicContact NH2-OE2 3.61Å; F781-E783 PolarHBondContact O-N 2.97Å; E783-T785 PolarHBondContact O-N 3.12Å
784P48.5Very low56.7Low123 Ų123126.6 Ų126.680%0.79963%0.628SS**THydrogen-bonded Turntrans-64.2-5.4-171-2635.7000117
785T43.3Very low54.3Low114 Ų114129.4 Ų129.470%0.69964%0.637SS**THydrogen-bonded Turntrans-103.3-5.8-156.948.10000116.1E783 L787E783-T785 PolarHBondContact O-N 3.12Å; T785-L787 VanDerWaalsContact C-N 3.31Å; T785-L787 PolarHBondContact O-N 2.91Å
786K40.4Very low51.7Low131 Ų131125.5 Ų125.557%0.5764%0.636SS**THydrogen-bonded Turntrans-76.8-4.1-179.4-101.7-166.2177.8-173.90115.2D637 D735D637-K786 IonicContact OD1-NZ 2.76Å; D637-K786 IonicContact OD2-NZ 3.3Å; D637-K786 PolarHBondContact OD2-NZ 3.48Å; D735-K786 IonicContact OD1-NZ 2.99Å
787L39.1Very low49.3Very low153 Ų153132.6 Ų132.680%0.80167%0.668SS**THydrogen-bonded Turntrans-88.6-9.9-171.6-88.6163.8000116.3T785T785-L787 VanDerWaalsContact C-N 3.31Å; T785-L787 PolarHBondContact O-N 2.91Å
788L36.5Very low46.7Very low166 Ų166140 Ų14087%0.86970%0.699SS**SBendtrans-104.60.1-168.8-74.7168.3000116
789S34.7Very low44.1Very low98 Ų98146.9 Ų146.969%0.68573%0.733SS**SBendtrans-94.3-3.1-176.555.90000115.5F791S789-F791 PolarHBondContact O-N 3.24Å
790V37.8Very low41.7Very low115 Ų115146.6 Ų146.670%0.69774%0.742SS**THydrogen-bonded Turntrans-80.1-14.4-171.9-176.20000113.3
791F33.3Very low39.5Very low193 Ų193143.1 Ų143.185%0.84674%0.737SS**THydrogen-bonded Turntrans-115.640.9-172.2-74.3-78.8000114.7S789S789-F791 PolarHBondContact O-N 3.24Å
792R29.7Very low37.2Very low213 Ų213147.5 Ų147.580%0.80476%0.762SS**  trans-133.7115.5163.9-73.2-167.4-179.5-164.81.2111.4K794R792-K794 PolarHBondContact O-N 3.35Å
793P31.5Very low35.7Very low135 Ų135147.9 Ų147.988%0.87777%0.77SS**PPolyproline II helixtrans-67.7120.8163.229.4-31.2000108.2
794K34.1Very low34.6Very low188 Ų188151.1 Ų151.182%0.81778%0.784SS**PPolyproline II helixtrans-102.9148.2163.9-82-164167.5-165.40109R792R792-K794 PolarHBondContact O-N 3.35Å
795Q33.6Very low33.7Very low187 Ų187151.8 Ų151.887%0.87478%0.777SS**PPolyproline II helixtrans-59.3149.3-167-69.4129.9-5700113.3L797Q795-L797 PolarHBondContact O-N 3.35Å
796T31.1Very low33.2Very low128 Ų128158.9 Ų158.979%0.78579%0.791SS**PPolyproline II helixtrans-61.6124167.738.40000110.4
797L32.4Very low32.7Very low171 Ų171158.8 Ų158.890%0.89579%0.793SS**PPolyproline II helixtrans-89.2118.4158.2-91.6157.1000107.3Q795Q795-L797 PolarHBondContact O-N 3.35Å
798E28.8Very low32.5Very low180 Ų180157.3 Ų157.384%0.84180%0.795SS**PPolyproline II helixtrans-77.2143.7179.2-62.5-179.8156.400110.7
799I30.3Very low32.3Very low152 Ų152154.6 Ų154.678%0.77979%0.785SS**  trans-133.9133.5168.6-63.7177.8000105.7T801I799-T801 PolarHBondContact O-N 3.41Å
800P30.8Very low32.4Very low120 Ų120158.2 Ų158.278%0.77980%0.795SS**  trans-66.8125.5-162.4-22.634.6000113.7I802P800-I802 PolarHBondContact O-N 3.34Å
801T33.9Very low32.2Very low118 Ų118159.9 Ų159.972%0.72480%0.8SS**  trans-78111.2161.646.70000109.1I799 H803I799-T801 PolarHBondContact O-N 3.41Å; T801-H803 PolarHBondContact O-N 3.21Å
802I31.6Very low32.3Very low144 Ų144155.6 Ų155.674%0.73880%0.801SS**  trans-68.196.7171.5-58.5174.4000108.6P800P800-I802 PolarHBondContact O-N 3.34Å
803H31.7Very low32.7Very low164 Ų164156.8 Ų156.876%0.75981%0.805SS**  trans-94.9112.1165.4-97.9-86.7000108.6T801T801-H803 PolarHBondContact O-N 3.21Å
804H33.7Very low32.9Very low180 Ų180157.9 Ų157.983%0.83380%0.802SS**  trans-79.1124.2159.5-99.9-74.6000108.8
805E30.6Very low33Very low137 Ų137155 Ų15564%0.6480%0.803SS**  trans-78.2145.3-178.1-57.2177.4115.600111.9H807E805-H807 VanDerWaalsContact CD-NE2 3.31Å; E805-H807 IonicContact OE1-CD2 3.31Å; E805-H807 IonicContact OE1-CE1 3.06Å; E805-H807 IonicContact OE1-NE2 3.59Å; E805-H807 PolarHBondContact OE1-NE2 3.49Å; E805-H807 IonicContact OE2-NE2 3.71Å
806W31.3Very low33Very low263 Ų263151.3 Ų151.3100%0.99680%0.797SS**  trans-135.3107.8146.7-96.781.9000107.4
807H29.7Very low33.3Very low130 Ų130150.5 Ų150.560%0.60280%0.797SS**  trans-82.4137.3-178.8-78.8-92.2000111.7E805E805-H807 VanDerWaalsContact CD-NE2 3.31Å; E805-H807 IonicContact OE1-CD2 3.31Å; E805-H807 IonicContact OE1-CE1 3.06Å; E805-H807 IonicContact OE1-NE2 3.59Å; E805-H807 PolarHBondContact OE1-NE2 3.49Å; E805-H807 IonicContact OE2-NE2 3.71Å
808S35.6Very low33.5Very low122 Ų122148.9 Ų148.985%0.85379%0.788SS**  trans-149.7138.9139.259.60000109.6
809T32.7Very low33.8Very low108 Ų108147.7 Ų147.766%0.66378%0.782SS**  trans-123.7128.3-160.628.30000112.6
810I36.8Very low34.1Very low175 Ų175148.4 Ų148.490%0.89778%0.782SS**  trans-135.7128.1154.3-61.2-175.2000107.9
811N32.6Very low34Very low150 Ų150154.4 Ų154.480%0.80279%0.789SS**  trans-108.2137.7-175.1-78.7-63.8000112
812A36.5Very low34.2Very low103 Ų103154 Ų15485%0.85179%0.788SS**  trans-149.4130.516100000112
813R37.1Very low34.3Very low238 Ų238152.8 Ų152.890%0.89879%0.792SS**  trans-68.2143.6-173.6-60.8161.6-175.4173.60110.9
814I35.9Very low34.3Very low157 Ų157155 Ų15581%0.80580%0.796SS**  59.7131.661.5-65.1176.7000111
815P37Very low34.1Very low129 Ų129152.1 Ų152.184%0.83880%0.796SS**  cis-134.1-164.62830.6-6000116.7
816S33.1Very low34.2Very low108 Ų108152.9 Ų152.976%0.75580%0.803SS**  trans-120.4151.9-169.657.70000115.9
817S37.4Very low34.1Very low112 Ų112145.9 Ų145.978%0.78380%0.795SS**  trans-146.2106.5157.753.80000108.9
818I37.2Very low34.2Very low137 Ų137147.8 Ų147.870%0.70381%0.809SS**  53.593.583.4-50.5175.2000113.5
819H35.2Very low34.1Very low154 Ų154152.5 Ų152.571%0.71381%0.808SS**  -171.5151.9109.4-106-67.9000114.7
820Q34.9Very low34.1Very low168 Ų168153.1 Ų153.179%0.78581%0.814SS**  trans52.2111.6149.6-71.4160.12.700120.9
821R29.8Very low33.8Very low245 Ų245155.9 Ų155.993%0.92581%0.814SS**PPolyproline II helixtrans-97.5143.6148.8-64.6177.2177175.6-1.7109.8
822P38.7Very low33.7Very low109 Ų109154.1 Ų154.171%0.70881%0.814SS**PPolyproline II helixtrans-98.9141.9146.233.4-27.4000110.5
823S32.7Very low33.5Very low119 Ų119158 Ų15883%0.83281%0.811SS**PPolyproline II helixtrans-94.7123.3178.353.30000111.8
824Y32.3Very low33.3Very low210 Ų210156.4 Ų156.482%0.82481%0.807SS**  trans-113.7108166.3-83.2-81.3000111.3
825S29.9Very low32.9Very low120 Ų120159.7 Ų159.784%0.83981%0.809SS**  trans-86.9108.916854.50000110
826L31.8Very low32.8Very low153 Ų153163 Ų16380%0.80181%0.805SS**  trans-116.1113.5170.2-86.1168000110.5L828L826-L828 PolarHBondContact O-N 2.71Å
827S28.8Very low32.8Very low117 Ų117163.8 Ų163.882%0.81880%0.801SS**  trans-8393.1178.248.90000111.1R829S827-R829 PolarHBondContact O-N 2.93Å
828L32.3Very low32.6Very low170 Ų170169.4 Ų169.489%0.8981%0.806SS**  trans-77109.8171.1-71.7173000110.4L826L826-L828 PolarHBondContact O-N 2.71Å
829R32.6Very low32.4Very low221 Ų221172.4 Ų172.483%0.83481%0.814SS**  trans-67.5140.5171.4-62.2179.9-179.8-174.50.3109.8S827 Y831S827-R829 PolarHBondContact O-N 2.93Å; R829-Y831 PolarHBondContact O-N 3.21Å
830P33.6Very low32.1Very low121 Ų121172 Ų17279%0.78682%0.822SS**  trans-68.6116.7172.528.3-33.2000110.2S832P830-S832 PolarHBondContact O-N 2.87Å
831Y30.7Very low31.9Very low232 Ų232172.8 Ų172.891%0.9185%0.846SS**  trans-81.495179.6-125.4-89.3000111R829 K833R829-Y831 PolarHBondContact O-N 3.21Å; Y831-K833 PolarHBondContact O-N 3.18Å
832S30.3Very low32Very low113 Ų113169.2 Ų169.279%0.7984%0.842SS**  trans-84.483.2-17947.50000112.6P830P830-S832 PolarHBondContact O-N 2.87Å
833K33.1Very low31.6Very low184 Ų184172.3 Ų172.380%0.885%0.849SS**  trans-169106.7158.2-110.6166.9-173.1-179.40112.1Y831Y831-K833 PolarHBondContact O-N 3.18Å
834Y31.4Very low31.6Very low205 Ų205175.3 Ų175.380%0.80485%0.85SS**  -167.893119.2-112.8-75.5000109.6
835R27.8Very low31.5Very low227 Ų227173.2 Ų173.286%0.85785%0.852SS**  trans-85.9117.4167.3-173.9-173.3-167.7170.97.4106.9
836R35.8Very low31.6Very low198 Ų198176.6 Ų176.675%0.74785%0.853SS**  trans-151.1128.3163-158.5177.6-73.2-179.6-5.1109
837D32.6Very low31.6Very low124 Ų124178.1 Ų178.166%0.66386%0.856SS**  trans-84.5136.9-161.8-48-97.5000111.6
838Y32.4Very low31.8Very low230 Ų230182.5 Ų182.590%0.90286%0.859SS**  trans-116.997.3159-91.9-86.7000108.2
839K33.6Very low31.8Very low201 Ų201183.5 Ų183.587%0.87486%0.856SS**  trans-71141.2164.5-114.5-179.8176.1-178.60108.3
840V29.1Very low31.7Very low145 Ų145180.3 Ų180.388%0.87986%0.858SS**  trans-74139177.1179.50000110.2
841S30.3Very low31.5Very low184 Ų184185.7 Ų185.7100%1.28787%0.865SS**  trans-150.30163.965.20000109.6

Retrieved 841 of 841 residues in 236.1 ms (Link to these results)

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