A0A5K4FAQ5_SCHMA Loading...

BPTI/Kunitz inhibitor domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FAQ5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 87 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
1M66.6Low84Confident218 Ų218119.1 Ų119.1100%1.07460%0.597SS**  0114.50-172161.667.400107.8V6M1-V6 HydrophobicContact CE-CG2 4.47Å; M1-V6 HydrophobicContact CG-CG2 3.98Å; M1-V6 HydrophobicContact SD-CG2 4.37Å
2N83.1Confident84Confident121 Ų121115.2 Ų115.265%0.64758%0.584SS**  trans-79.1128.5-171.6-73.2-62.2000110.9K4 T5 V6N2-K4 PolarHBondContact O-N 3.05Å; N2-T5 WeakPolarHBondContact O-CA 3.25Å; N2-T5 VanDerWaalsContact O-CB 3.29Å; N2-T5 WeakPolarHBondContact O-CB 3.41Å; N2-T5 PolarHBondContact O-N 3.48Å; N2-V6 PolarHBondContact O-N 2.88Å; N2-V6 VanDerWaalsContact O-N 3.16Å
3I85.5Confident83.9Confident126 Ų126112.2 Ų112.265%0.64657%0.574SS**Hα-helixtrans-56.4-36.9-178.8-166167.6000112.6T5 V6 F7I3-T5 VanDerWaalsContact C-N 3.34Å; I3-T5 PolarHBondContact O-N 3.25Å; I3-V6 PolarHBondContact O-N 3.43Å; I3-F7 HydrophobicContact CD1-CE2 4.13Å; I3-F7 HydrophobicContact CG1-CD2 3.98Å; I3-F7 HydrophobicContact CG1-CE2 3.72Å; I3-F7 VanDerWaalsContact O-CD2 3.25Å; I3-F7 WeakPolarHBondContact O-CD2 3.1Å; I3-F7 PolarHBondContact O-N 2.79Å
4K81.9Confident83.5Confident166 Ų166109.3 Ų109.372%0.72256%0.56SS**Hα-helixtrans-59.3-41.9172.8-72.5-175.6175.3179.80112.5N2 F7 I8N2-K4 PolarHBondContact O-N 3.05Å; K4-F7 PolarHBondContact O-N 3.36Å; K4-I8 VanDerWaalsContact O-CG1 3.31Å; K4-I8 WeakPolarHBondContact O-CG1 3.24Å; K4-I8 PolarHBondContact O-N 3.48Å
5T84.1Confident82.8Confident64 Ų64107.3 Ų107.339%0.39356%0.558SS.*Hα-helixtrans-64.3-42.9177.9-52.90000110.4N2 I3 F7 I8 F9N2-T5 WeakPolarHBondContact O-CA 3.25Å; N2-T5 VanDerWaalsContact O-CB 3.29Å; N2-T5 WeakPolarHBondContact O-CB 3.41Å; N2-T5 PolarHBondContact O-N 3.48Å; I3-T5 VanDerWaalsContact C-N 3.34Å; I3-T5 PolarHBondContact O-N 3.25Å; T5-F7 PolarHBondContact O-N 3.37Å; T5-I8 PolarHBondContact O-N 3.34Å; T5-F9 HydrophobicContact CG2-CD2 3.74Å; T5-F9 HydrophobicContact CG2-CE2 3.74Å; T5-F9 VanDerWaalsContact O-CD2 3.32Å; T5-F9 WeakPolarHBondContact O-CD2 3.37Å; T5-F9 PolarHBondContact O-N 3.48Å
6V89.2Confident82.3Confident63 Ų63110.1 Ų110.138%0.38257%0.568SS.*Hα-helixtrans-60.7-45.7176.2-179.60000111.2M1 N2 I3 I8 F9 V10M1-V6 HydrophobicContact CE-CG2 4.47Å; M1-V6 HydrophobicContact CG-CG2 3.98Å; M1-V6 HydrophobicContact SD-CG2 4.37Å; N2-V6 PolarHBondContact O-N 2.88Å; N2-V6 VanDerWaalsContact O-N 3.16Å; I3-V6 PolarHBondContact O-N 3.43Å; V6-I8 PolarHBondContact O-N 3.26Å; V6-F9 PolarHBondContact O-N 3.49Å; V6-V10 HydrophobicContact CG1-CG2 4.36Å; V6-V10 WeakPolarHBondContact O-CB 3.24Å; V6-V10 VanDerWaalsContact O-CG2 3.28Å; V6-V10 WeakPolarHBondContact O-CG2 3.46Å; V6-V10 PolarHBondContact O-N 3Å
7F87Confident81.6Confident131 Ų131116.1 Ų116.158%0.57558%0.581SS**Hα-helixtrans-61.1-43.3176.2-83.2-70.6000112.9I3 K4 T5 V10 L11I3-F7 HydrophobicContact CD1-CE2 4.13Å; I3-F7 HydrophobicContact CG1-CD2 3.98Å; I3-F7 HydrophobicContact CG1-CE2 3.72Å; I3-F7 VanDerWaalsContact O-CD2 3.25Å; I3-F7 WeakPolarHBondContact O-CD2 3.1Å; I3-F7 PolarHBondContact O-N 2.79Å; K4-F7 PolarHBondContact O-N 3.36Å; T5-F7 PolarHBondContact O-N 3.37Å; F7-V10 PolarHBondContact O-N 2.92Å; F7-L11 WeakPolarHBondContact O-CB 3.28Å; F7-L11 VanDerWaalsContact O-CG 3.24Å; F7-L11 WeakPolarHBondContact O-CG 3.48Å; F7-L11 PolarHBondContact O-N 2.92Å
8I87.1Confident80.6Confident102 Ų102116.4 Ų116.452%0.52358%0.584SS.*Hα-helixtrans-61.9-46.1176.8-68.2165.9000110.9K4 T5 V6 V10 L11 V12K4-I8 VanDerWaalsContact O-CG1 3.31Å; K4-I8 WeakPolarHBondContact O-CG1 3.24Å; K4-I8 PolarHBondContact O-N 3.48Å; T5-I8 PolarHBondContact O-N 3.34Å; V6-I8 PolarHBondContact O-N 3.26Å; I8-V10 PolarHBondContact O-N 3.31Å; I8-L11 PolarHBondContact O-N 3.22Å; I8-V12 HydrophobicContact CG2-CG2 4.45Å; I8-V12 WeakPolarHBondContact O-CG2 3.32Å; I8-V12 PolarHBondContact O-N 3.28Å
9F85.3Confident79.7Confident138 Ų138119.8 Ų119.861%0.60560%0.597SS**Hα-helixtrans-61.7-43.7177.5-92.3-83.7000111.8T5 V6 L11 V12 V13T5-F9 HydrophobicContact CG2-CD2 3.74Å; T5-F9 HydrophobicContact CG2-CE2 3.74Å; T5-F9 VanDerWaalsContact O-CD2 3.32Å; T5-F9 WeakPolarHBondContact O-CD2 3.37Å; T5-F9 PolarHBondContact O-N 3.48Å; V6-F9 PolarHBondContact O-N 3.49Å; F9-L11 PolarHBondContact O-N 2.76Å; F9-V12 PolarHBondContact O-N 3.27Å; F9-V13 WeakPolarHBondContact O-CB 3.29Å; F9-V13 VanDerWaalsContact O-CG2 3.25Å; F9-V13 WeakPolarHBondContact O-CG2 3.46Å; F9-V13 PolarHBondContact O-N 2.75Å
10V89.5Confident78.9Confident69 Ų69119.5 Ų119.542%0.41861%0.606SS.*Hα-helixtrans-61.3-43.7175.51710000110.7V6 F7 I8 V12 V13 I14V6-V10 HydrophobicContact CG1-CG2 4.36Å; V6-V10 WeakPolarHBondContact O-CB 3.24Å; V6-V10 VanDerWaalsContact O-CG2 3.28Å; V6-V10 WeakPolarHBondContact O-CG2 3.46Å; V6-V10 PolarHBondContact O-N 3Å; F7-V10 PolarHBondContact O-N 2.92Å; I8-V10 PolarHBondContact O-N 3.31Å; V10-V12 PolarHBondContact O-N 3.39Å; V10-V13 PolarHBondContact O-N 3.48Å; V10-I14 HydrophobicContact CG1-CD1 3.44Å; V10-I14 VanDerWaalsContact CG1-CD1 3.44Å; V10-I14 HydrophobicContact CG1-CG1 4.13Å; V10-I14 VanDerWaalsContact O-CB 3.24Å; V10-I14 WeakPolarHBondContact O-CB 3.12Å; V10-I14 WeakPolarHBondContact O-CG1 3.33Å; V10-I14 PolarHBondContact O-N 3.16Å
11L84.7Confident78.3Confident112 Ų112117.2 Ų117.259%0.58661%0.613SS**Hα-helixtrans-63-40.5176-71172.6000113F7 I8 F9 I14 C15F7-L11 WeakPolarHBondContact O-CB 3.28Å; F7-L11 VanDerWaalsContact O-CG 3.24Å; F7-L11 WeakPolarHBondContact O-CG 3.48Å; F7-L11 PolarHBondContact O-N 2.92Å; I8-L11 PolarHBondContact O-N 3.22Å; F9-L11 PolarHBondContact O-N 2.76Å; L11-I14 PolarHBondContact O-N 3.16Å; L11-C15 VanDerWaalsContact O-CB 3.23Å; L11-C15 WeakPolarHBondContact O-CB 3.23Å; L11-C15 PolarHBondContact O-N 3.08Å
12V83.9Confident78.7Confident72 Ų72118.1 Ų118.144%0.43660%0.604SS.*Hα-helixtrans-65.3-45.3175.9171.50000110.8I8 F9 V10 C15 Q16I8-V12 HydrophobicContact CG2-CG2 4.45Å; I8-V12 WeakPolarHBondContact O-CG2 3.32Å; I8-V12 PolarHBondContact O-N 3.28Å; F9-V12 PolarHBondContact O-N 3.27Å; V10-V12 PolarHBondContact O-N 3.39Å; V12-C15 PolarHBondContact O-N 3.42Å; V12-Q16 WeakPolarHBondContact O-CG 3.31Å; V12-Q16 PolarHBondContact O-N 3.39Å
13V82.3Confident78.7Confident76 Ų76122.1 Ų122.146%0.46161%0.61SS.*Hα-helixtrans-65.2-41177.7173.20000110.8F9 V10 Q16 R17F9-V13 WeakPolarHBondContact O-CB 3.29Å; F9-V13 VanDerWaalsContact O-CG2 3.25Å; F9-V13 WeakPolarHBondContact O-CG2 3.46Å; F9-V13 PolarHBondContact O-N 2.75Å; V10-V13 PolarHBondContact O-N 3.48Å; V13-Q16 PolarHBondContact O-N 3Å; V13-R17 HydrophobicContact CG1-CG 4.33Å; V13-R17 WeakPolarHBondContact O-CB 3.4Å; V13-R17 WeakPolarHBondContact O-CG 3.25Å; V13-R17 PolarHBondContact O-N 2.84Å; V13-R17 VanDerWaalsContact O-N 3.08Å
14I78.2Confident78.7Confident72 Ų72124.3 Ų124.337%0.36962%0.617SS.*Hα-helixtrans-63-43.4174.5-71.9171.6000110.3V10 L11 Q16 R17 I18V10-I14 HydrophobicContact CG1-CD1 3.44Å; V10-I14 VanDerWaalsContact CG1-CD1 3.44Å; V10-I14 HydrophobicContact CG1-CG1 4.13Å; V10-I14 VanDerWaalsContact O-CB 3.24Å; V10-I14 WeakPolarHBondContact O-CB 3.12Å; V10-I14 WeakPolarHBondContact O-CG1 3.33Å; V10-I14 PolarHBondContact O-N 3.16Å; L11-I14 PolarHBondContact O-N 3.16Å; I14-Q16 VanDerWaalsContact C-N 3.34Å; I14-Q16 PolarHBondContact O-N 3.28Å; I14-R17 PolarHBondContact O-N 3.48Å; I14-R17 VanDerWaalsContact O-N 3.16Å; I14-I18 HydrophobicContact CG2-CD1 3.45Å; I14-I18 VanDerWaalsContact CG2-CD1 3.45Å; I14-I18 HydrophobicContact CG2-CG1 3.91Å; I14-I18 WeakPolarHBondContact O-CB 3.45Å; I14-I18 WeakPolarHBondContact O-CG1 3.35Å; I14-I18 PolarHBondContact O-N 2.91Å
15C72.9Confident79.1Confident79 Ų79118.5 Ų118.553%0.53460%0.597SS.*Hα-helixtrans-63.7-36.5178-176.40000112.9L11 V12 R17L11-C15 VanDerWaalsContact O-CB 3.23Å; L11-C15 WeakPolarHBondContact O-CB 3.23Å; L11-C15 PolarHBondContact O-N 3.08Å; V12-C15 PolarHBondContact O-N 3.42Å; C15-R17 VanDerWaalsContact C-N 3.33Å
16Q76Confident79.5Confident152 Ų152117.3 Ų117.371%0.7159%0.59SS**Hα-helixtrans-74.2-23.3175.6-70.8-179.8-24.200113.3V12 V13 I14V12-Q16 WeakPolarHBondContact O-CG 3.31Å; V12-Q16 PolarHBondContact O-N 3.39Å; V13-Q16 PolarHBondContact O-N 3Å; I14-Q16 VanDerWaalsContact C-N 3.34Å; I14-Q16 PolarHBondContact O-N 3.28Å
17R69.5Low79.7Confident213 Ų213117.8 Ų117.880%0.80459%0.594SS**Hα-helixtrans-98.2-33.4-176.9-68.3-77.5-174.3167.50.8113.1V13 I14 C15 E19V13-R17 HydrophobicContact CG1-CG 4.33Å; V13-R17 WeakPolarHBondContact O-CB 3.4Å; V13-R17 WeakPolarHBondContact O-CG 3.25Å; V13-R17 PolarHBondContact O-N 2.84Å; V13-R17 VanDerWaalsContact O-N 3.08Å; I14-R17 PolarHBondContact O-N 3.48Å; I14-R17 VanDerWaalsContact O-N 3.16Å; C15-R17 VanDerWaalsContact C-N 3.33Å; R17-E19 PolarHBondContact O-N 2.91Å
18I64.7Low80.1Confident122 Ų122119 Ų11963%0.62660%0.601SS**SBendtrans-92.279.2175.4-54.5-172.4000107.5I14 C20I14-I18 HydrophobicContact CG2-CD1 3.45Å; I14-I18 VanDerWaalsContact CG2-CD1 3.45Å; I14-I18 HydrophobicContact CG2-CG1 3.91Å; I14-I18 WeakPolarHBondContact O-CB 3.45Å; I14-I18 WeakPolarHBondContact O-CG1 3.35Å; I14-I18 PolarHBondContact O-N 2.91Å; I18-C20 PolarHBondContact O-N 2.97Å
19E62.1Low80.4Confident180 Ų180118.6 Ų118.684%0.84160%0.597SS**  trans39.370.1156-61.1178.8-178.300116.3R17 G21R17-E19 PolarHBondContact O-N 2.91Å; E19-G21 PolarHBondContact O-N 3.32Å
20C64.4Low80.9Confident114 Ų114113.3 Ų113.377%0.7758%0.575SS**  trans-68.474.5155.8-165.40000109.9I18 R22I18-C20 PolarHBondContact O-N 2.97Å; C20-R22 PolarHBondContact O-N 2.83Å
21G66.9Low81.3Confident72 Ų72110.4 Ų110.474%0.74256%0.558SS**SBendtrans6812.1134.800000120.5E19E19-G21 PolarHBondContact O-N 3.32Å
22R73.6Confident81.8Confident236 Ų236108.5 Ų108.589%0.89155%0.554SS**  trans-134.476.6172.9-90.1-166.9172.8102.2-2.2113C20 Q24C20-R22 PolarHBondContact O-N 2.83Å; R22-Q24 PolarHBondContact O-N 3.15Å
23R83.1Confident82.4Confident206 Ų206110.2 Ų110.278%0.77756%0.555SS**PPolyproline II helixtrans-63.5129.9155.9-177.3177.5171126.9-2108.4
24Q85.5Confident83Confident171 Ų171110.8 Ų110.880%0.79956%0.561SS**PPolyproline II helixtrans-70.9134.7170.3-67.5-173.8-2.600109R22 T26R22-Q24 PolarHBondContact O-N 3.15Å; Q24-T26 PolarHBondContact O-N 3.04Å
25P91Very high83.9Confident45 Ų45111.4 Ų111.429%0.29256%0.563SS.*PPolyproline II helixtrans-60.5137.6176.6-26.237.3000111.2E29 I30 K68P25-E29 WeakPolarHBondContact CA-OE2 3.49Å; P25-E29 HydrophobicContact CB-CB 4.15Å; P25-I30 HydrophobicContact CB-CD1 4.27Å; P25-I30 HydrophobicContact CB-CG1 3.91Å; P25-K68 HydrophobicContact CB-CD 4.49Å; P25-K68 HydrophobicContact CG-CD 3.99Å
26T92.9Very high85.1Confident39 Ų39114.4 Ų114.424%0.23956%0.563CS.*PPolyproline II helixtrans-66.2159.3175.268.70000110.3Q24 E28 E29 I30Q24-T26 PolarHBondContact O-N 3.04Å; T26-E28 PolarHBondContact O-N 2.96Å; T26-E29 PolarHBondContact N-OE2 3.26Å; T26-E29 PolarHBondContact O-N 2.79Å; T26-E29 VanDerWaalsContact O-N 3.12Å; T26-E29 WeakPolarHBondContact OG1-CG 3.3Å; T26-E29 PolarHBondContact OG1-N 3.36Å; T26-E29 VanDerWaalsContact OG1-N 3.15Å; T26-I30 WeakPolarHBondContact O-CG1 3.4Å; T26-I30 PolarHBondContact O-N 3.29Å; T26-I30 VanDerWaalsContact O-N 3.08Å
27P94.1Very high86.1Confident73 Ų73111.2 Ų111.247%0.47455%0.548SS..Hα-helixtrans-52.5-42.1171.8-27.736000112.4E29 I30 C31 V80P27-E29 PolarHBondContact O-N 3.19Å; P27-I30 WeakPolarHBondContact O-CB 3.34Å; P27-I30 PolarHBondContact O-N 2.67Å; P27-I30 VanDerWaalsContact O-N 3.09Å; P27-C31 VanDerWaalsContact O-CB 3.3Å; P27-C31 WeakPolarHBondContact O-CB 3.15Å; P27-C31 PolarHBondContact O-N 3.06Å; P27-C31 PolarHBondContact O-SG 3.42Å; P27-V80 HydrophobicContact CB-CG1 4.15Å; P27-V80 WeakPolarHBondContact CB-O 3.14Å
28E93.5Very high87.4Confident156 Ų156102.2 Ų102.273%0.72952%0.522SS*.Hα-helixtrans-59.4-45175.8-171.4-177.1-179.400112.6T26 I30 C31 S32T26-E28 PolarHBondContact O-N 2.96Å; E28-I30 PolarHBondContact O-N 3.49Å; E28-C31 PolarHBondContact O-N 3.09Å; E28-S32 WeakPolarHBondContact O-CB 3.36Å; E28-S32 PolarHBondContact O-N 3.43Å; E28-S32 PolarHBondContact O-OG 3.12Å
29E94.8Very high88.9Confident93 Ų93102 Ų10244%0.43552%0.518SS..Hα-helixtrans-64.8-25.1176.9-72.6176.313600113P25 T26 P27 K33P25-E29 WeakPolarHBondContact CA-OE2 3.49Å; P25-E29 HydrophobicContact CB-CB 4.15Å; T26-E29 PolarHBondContact N-OE2 3.26Å; T26-E29 PolarHBondContact O-N 2.79Å; T26-E29 VanDerWaalsContact O-N 3.12Å; T26-E29 WeakPolarHBondContact OG1-CG 3.3Å; T26-E29 PolarHBondContact OG1-N 3.36Å; T26-E29 VanDerWaalsContact OG1-N 3.15Å; P27-E29 PolarHBondContact O-N 3.19Å; E29-K33 WeakPolarHBondContact O-CE 3.39Å; E29-K33 VanDerWaalsContact O-CG 3.31Å; E29-K33 WeakPolarHBondContact O-CG 3.42Å
30I96Very high90.6Very high27 Ų2795 Ų9514%0.13849%0.494CS..Hα-helixtrans-82.5-55.6176.4-66.9171.5000109.9P25 T26 P27 E28 S32 K33 K68 N69 F71P25-I30 HydrophobicContact CB-CD1 4.27Å; P25-I30 HydrophobicContact CB-CG1 3.91Å; T26-I30 WeakPolarHBondContact O-CG1 3.4Å; T26-I30 PolarHBondContact O-N 3.29Å; T26-I30 VanDerWaalsContact O-N 3.08Å; P27-I30 WeakPolarHBondContact O-CB 3.34Å; P27-I30 PolarHBondContact O-N 2.67Å; P27-I30 VanDerWaalsContact O-N 3.09Å; E28-I30 PolarHBondContact O-N 3.49Å; I30-S32 VanDerWaalsContact C-N 3.33Å; I30-S32 PolarHBondContact O-N 3.08Å; I30-K33 WeakPolarHBondContact O-CB 3.31Å; I30-K33 PolarHBondContact O-N 3.48Å; I30-K68 HydrophobicContact CB-CB 4.44Å; I30-K68 HydrophobicContact CD1-CB 4.42Å; I30-K68 HydrophobicContact CD1-CD 4.28Å; I30-K68 HydrophobicContact CG1-CB 3.95Å; I30-K68 HydrophobicContact CG1-CD 4.2Å; I30-K68 HydrophobicContact CG2-CB 3.91Å; I30-K68 WeakPolarHBondContact CG2-O 3.42Å; I30-N69 WeakPolarHBondContact O-CB 3.35Å; I30-F71 HydrophobicContact CG2-CZ 3.96Å
31C96.5Very high92.1Very high8 Ų895.3 Ų95.35%0.05450%0.498CS..Hα-helixtrans-73.1-23.8-170.5-56.10000112.6P27 E28 K33 Y49 C81P27-C31 VanDerWaalsContact O-CB 3.3Å; P27-C31 WeakPolarHBondContact O-CB 3.15Å; P27-C31 PolarHBondContact O-N 3.06Å; P27-C31 PolarHBondContact O-SG 3.42Å; E28-C31 PolarHBondContact O-N 3.09Å; C31-K33 PolarHBondContact O-N 3.45Å; C31-Y49 HydrophobicContact CB-CD1 3.67Å; C31-Y49 HydrophobicContact CB-CE1 4.21Å; C31-Y49 HydrophobicContact CB-CG 4.26Å; C31-Y49 WeakPolarHBondContact O-CD1 3.4Å; C31-C81 HydrophobicContact CB-CB 3.68Å; C31-C81 WeakPolarHBondContact CB-SG 3.29Å; C31-C81 WeakPolarHBondContact SG-CA 3.39Å; C31-C81 WeakPolarHBondContact SG-CB 3.34Å; C31-C81 CovalentContact SG-SG 2.02Å; C31-C81 PolarHBondContact SG-SG 2.93Å
32S95.5Very high93.5Very high73 Ų7396.7 Ų96.751%0.5149%0.485SS..THydrogen-bonded Turntrans-72.5-10.8172.359.80000114.3E28 I30E28-S32 WeakPolarHBondContact O-CB 3.36Å; E28-S32 PolarHBondContact O-N 3.43Å; E28-S32 PolarHBondContact O-OG 3.12Å; I30-S32 VanDerWaalsContact C-N 3.33Å; I30-S32 PolarHBondContact O-N 3.08Å
33K96.8Very high94.6Very high107 Ų10790.2 Ų90.247%0.46548%0.476SS..SBendtrans-78.2144.7-179.1-60.8-63177.2-164.10111.1E29 I30 C31 N69E29-K33 WeakPolarHBondContact O-CE 3.39Å; E29-K33 VanDerWaalsContact O-CG 3.31Å; E29-K33 WeakPolarHBondContact O-CG 3.42Å; I30-K33 WeakPolarHBondContact O-CB 3.31Å; I30-K33 PolarHBondContact O-N 3.48Å; C31-K33 PolarHBondContact O-N 3.45Å; K33-N69 HydrophobicContact CB-CB 4.23Å; K33-N69 PolarHBondContact O-ND2 3.3Å
34P96.2Very high95.3Very high88 Ų8882.3 Ų82.357%0.57145%0.449SS*.PPolyproline II helixtrans-67160.3176.629.5-36.3000111.6R36 N67P34-R36 PolarHBondContact O-N 3.41Å; P34-N67 PolarHBondContact O-ND2 2.03Å
35M96.6Very high95.9Very high85 Ų8578 Ų7842%0.41944%0.443SS..PPolyproline II helixtrans-57.3134.3168-170.2-89.9-77.200110.4E37 Y48 F59M35-E37 HydrophobicContact SD-CB 4.41Å; M35-Y48 HydrophobicContact CB-CD1 4Å; M35-Y48 HydrophobicContact CB-CD2 3.58Å; M35-Y48 HydrophobicContact CB-CE1 3.98Å; M35-Y48 HydrophobicContact CB-CE2 3.58Å; M35-Y48 HydrophobicContact CB-CG 3.78Å; M35-Y48 HydrophobicContact CG-CD1 3.52Å; M35-Y48 HydrophobicContact CG-CD2 4.04Å; M35-Y48 HydrophobicContact CG-CE1 3.67Å; M35-Y48 HydrophobicContact CG-CE2 4.2Å; M35-Y48 HydrophobicContact CG-CG 3.7Å; M35-F59 HydrophobicContact CG-CB 4.09Å; M35-F59 HydrophobicContact CG-CD1 4.4Å; M35-F59 HydrophobicContact CG-CD2 3.71Å; M35-F59 HydrophobicContact CG-CE2 4.16Å; M35-F59 HydrophobicContact CG-CG 3.82Å; M35-F59 HydrophobicContact SD-CB 4.25Å; M35-F59 HydrophobicContact SD-CD2 3.58Å; M35-F59 VanDerWaalsContact SD-CD2 3.58Å; M35-F59 HydrophobicContact SD-CE2 4.18Å; M35-F59 HydrophobicContact SD-CG 4.14Å
36R97.6Very high96.2Very high142 Ų14279 Ų7954%0.53644%0.44SS..  trans-138.6103.1175.4-170.5-179.9-77.7-170-6.9110.8P34 G38 G65P34-R36 PolarHBondContact O-N 3.41Å; R36-G38 PolarHBondContact O-N 3.34Å; R36-G65 WeakPolarHBondContact CD-O 3.24Å
37E97.1Very high96.5Very high85 Ų8579.3 Ų79.340%0.39744%0.439SS..  trans-56.9-34.3174.8173.6168.3-160.800112.5M35 T60 F61 R62M35-E37 HydrophobicContact SD-CB 4.41Å; E37-T60 WeakPolarHBondContact CG-O 3.37Å; E37-F61 WeakPolarHBondContact O-CD2 2.99Å; E37-R62 HydrophobicContact CG-CB 4.4Å; E37-R62 HydrophobicContact CG-CG 3.54Å; E37-R62 PolarHBondContact O-N 2.9Å; E37-R62 WeakPolarHBondContact OE1-CD 3.1Å; E37-R62 WeakPolarHBondContact OE1-CG 3.23Å
38G97.1Very high96.7Very high25 Ų2577.5 Ų77.526%0.25842%0.423SS..  trans76.3-151.7-178.800000112.3R36 R64R36-G38 PolarHBondContact O-N 3.34Å; G38-R64 CarbonylContact C-O 3.43Å; G38-R64 WeakPolarHBondContact CA-O 3.39Å
39H96.7Very high96.9Very high116 Ų11671.5 Ų71.554%0.53739%0.393SS..BIsolated β-bridgetrans-141.7157.8-177.661.680.4000111.9R62 R64H39-R62 VanDerWaalsContact C-CB 3.5Å; H39-R62 CarbonylContact C-O 3.57Å; H39-R62 VanDerWaalsContact O-O 3.1Å; H39-R64 PolarHBondContact N-O 2.59Å; H39-R64 WeakPolarHBondContact O-CB 3.12Å; H39-R64 PolarHBondContact O-N 3.38Å; H39-R64 VanDerWaalsContact O-N 3.14Å
40G96.4Very high97Very high33 Ų3368.1 Ų68.134%0.3438%0.379SS..SBendtrans134.8-173.1-177.400000112.6R62G40-R62 CarbonylContact C-O 3.59Å; G40-R62 VanDerWaalsContact CA-O 3.29Å; G40-R62 WeakPolarHBondContact CA-O 3.33Å; G40-R62 PolarHBondContact O-NE 3.15Å; G40-R62 PolarHBondContact O-NH2 2.83Å
41S96.1Very high96.8Very high122 Ų12270.2 Ų70.285%0.85340%0.396SS*.SBendtrans-106.3-1.4-179.455.70000113.4
42E96.8Very high96.7Very high100 Ų10077.5 Ų77.547%0.46743%0.433SS..  trans-80.7151.8177.2-61.4177.3-114.200109.8I44 R62E42-I44 HydrophobicContact CB-CD1 4.12Å; E42-I44 HydrophobicContact CB-CG1 4.04Å; E42-R62 VanDerWaalsContact O-CA 3.29Å; E42-R62 WeakPolarHBondContact O-CA 3.35Å
43S96.8Very high96.6Very high100 Ų10078.9 Ų78.970%0.69943%0.431SS*.  trans-128.197.7172.3-178.50000107.6T60S43-T60 VanDerWaalsContact OG-CG2 3.28Å; S43-T60 WeakPolarHBondContact OG-CG2 2.94Å
44I97.9Very high96.4Very high40 Ų4078.5 Ų78.521%0.20544%0.435CS..EExtended strand (participates in β ladder)trans-117.2116-172.7-46.8167.4000109.4E42 R46 F61E42-I44 HydrophobicContact CB-CD1 4.12Å; E42-I44 HydrophobicContact CB-CG1 4.04Å; I44-R46 HydrophobicContact CG2-CG 4.27Å; I44-R46 VanDerWaalsContact CG2-NE 3.3Å; I44-R46 PolarHBondContact O-N 3.01Å; I44-F61 HydrophobicContact CD1-CD1 4.14Å; I44-F61 PolarHBondContact N-O 2.71Å; I44-F61 PolarHBondContact O-N 2.77Å
45A97.9Very high96.4Very high82 Ų8280 Ų8068%0.67843%0.432SS*.EExtended strand (participates in β ladder)trans-63.9126.717300000110.6
46R98.2Very high96.4Very high64 Ų6476.3 Ų76.324%0.24241%0.414CS..EExtended strand (participates in β ladder)trans-144.3169.8-180-63.5-64.6174.388.83.1109.9I44 P58 F59 F61 R70 F71I44-R46 HydrophobicContact CG2-CG 4.27Å; I44-R46 VanDerWaalsContact CG2-NE 3.3Å; I44-R46 PolarHBondContact O-N 3.01Å; R46-P58 CarbonylContact O-C 3.53Å; R46-P58 WeakPolarHBondContact O-CA 3.33Å; R46-F59 HydrophobicContact CB-CD1 4.07Å; R46-F59 HydrophobicContact CB-CE1 3.59Å; R46-F59 HydrophobicContact CB-CZ 4.04Å; R46-F59 PolarHBondContact N-O 3.04Å; R46-F59 WeakPolarHBondContact O-CD1 3.37Å; R46-F59 PolarHBondContact O-N 3.4Å; R46-F61 HydrophobicContact CG-CB 3.95Å; R46-R70 HydrophobicContact CB-CG 3.71Å; R46-R70 HydrophobicContact CG-CG 3.73Å; R46-F71 WeakPolarHBondContact CA-O 3.4Å; R46-F71 WeakPolarHBondContact CB-O 3.47Å; R46-F71 WeakPolarHBondContact CD-O 3.43Å
47F98.3Very high96.5Very high46 Ų4671.6 Ų71.620%0.20240%0.4CS..EExtended strand (participates in β ladder)trans-117.3143.3175.3-67.8-96000110.2L57 P58 R70 F71 E74 C77F47-L57 WeakPolarHBondContact CA-O 3.05Å; F47-P58 HydrophobicContact CD1-CB 4.24Å; F47-P58 HydrophobicContact CE1-CB 3.93Å; F47-P58 HydrophobicContact CZ-CB 4.39Å; F47-R70 CarbonylContact O-C 3.36Å; F47-R70 WeakPolarHBondContact O-CA 3.17Å; F47-F71 HydrophobicContact CB-CB 4.49Å; F47-F71 PolarHBondContact N-O 3.37Å; F47-F71 PolarHBondContact O-N 2.79Å; F47-E74 HydrophobicContact CD1-CB 3.89Å; F47-E74 HydrophobicContact CD1-CG 4.2Å; F47-E74 HydrophobicContact CE1-CB 3.76Å; F47-E74 HydrophobicContact CE1-CG 4.21Å; F47-E74 HydrophobicContact CG-CB 4.32Å; F47-E74 HydrophobicContact CZ-CB 4.09Å; F47-C77 HydrophobicContact CB-CB 4.16Å
48Y98Very high96.5Very high35 Ų3572 Ų7214%0.13741%0.41CS..EExtended strand (participates in β ladder)trans-128151.8170.579.2-78.6000109.1M35 N50 C56 L57 F59 N69M35-Y48 HydrophobicContact CB-CD1 4Å; M35-Y48 HydrophobicContact CB-CD2 3.58Å; M35-Y48 HydrophobicContact CB-CE1 3.98Å; M35-Y48 HydrophobicContact CB-CE2 3.58Å; M35-Y48 HydrophobicContact CB-CG 3.78Å; M35-Y48 HydrophobicContact CG-CD1 3.52Å; M35-Y48 HydrophobicContact CG-CD2 4.04Å; M35-Y48 HydrophobicContact CG-CE1 3.67Å; M35-Y48 HydrophobicContact CG-CE2 4.2Å; M35-Y48 HydrophobicContact CG-CG 3.7Å; Y48-N50 HydrophobicContact CE2-CB 3.75Å; Y48-C56 CarbonylContact O-C 3.54Å; Y48-C56 WeakPolarHBondContact O-CA 3.45Å; Y48-L57 HydrophobicContact CD1-CB 4.27Å; Y48-L57 VanDerWaalsContact CD1-O 3.25Å; Y48-L57 WeakPolarHBondContact CD1-O 3.11Å; Y48-L57 HydrophobicContact CE1-CB 3.66Å; Y48-L57 PolarHBondContact N-O 2.87Å; Y48-L57 PolarHBondContact O-N 2.71Å; Y48-F59 HydrophobicContact CD1-CB 3.98Å; Y48-F59 AromaticContact CD1-CD1 3.6Å; Y48-F59 HydrophobicContact CD1-CD1 3.6Å; Y48-F59 HydrophobicContact CD1-CE1 4.3Å; Y48-F59 AromaticContact CD1-CG 3.95Å; Y48-F59 HydrophobicContact CD1-CG 3.95Å; Y48-F59 HydrophobicContact CE1-CB 4.24Å; Y48-F59 HydrophobicContact CG-CD1 4.19Å; Y48-F59 HydrophobicContact CG-CE1 4.44Å; Y48-N69 VanDerWaalsContact CB-O 3.29Å; Y48-N69 WeakPolarHBondContact CB-O 3.18Å
49Y97.9Very high96.5Very high30 Ų3071.8 Ų71.812%0.11840%0.402CS..EExtended strand (participates in β ladder)trans-85.3121.6174178.8-102.7000110.2C31 N54 N69 C81 M82C31-Y49 HydrophobicContact CB-CD1 3.67Å; C31-Y49 HydrophobicContact CB-CE1 4.21Å; C31-Y49 HydrophobicContact CB-CG 4.26Å; C31-Y49 WeakPolarHBondContact O-CD1 3.4Å; Y49-N54 WeakPolarHBondContact CE2-OD1 3.31Å; Y49-N54 PolarHBondContact OH-OD1 2.88Å; Y49-N69 PolarHBondContact N-OD1 2.78Å; Y49-N69 PolarHBondContact O-ND2 2.94Å; Y49-C81 WeakPolarHBondContact CB-SG 3.46Å; Y49-C81 HydrophobicContact CD1-CB 3.92Å; Y49-C81 HydrophobicContact CD2-CB 3.42Å; Y49-C81 VanDerWaalsContact CD2-CB 3.42Å; Y49-C81 HydrophobicContact CE1-CB 4.34Å; Y49-C81 HydrophobicContact CE2-CB 3.92Å; Y49-C81 HydrophobicContact CG-CB 3.41Å; Y49-C81 VanDerWaalsContact CG-CB 3.41Å; Y49-M82 HydrophobicContact CD2-CE 3.78Å; Y49-M82 HydrophobicContact CD2-CG 4.28Å; Y49-M82 HydrophobicContact CE2-CE 3.67Å; Y49-M82 HydrophobicContact CE2-CG 3.79Å
50N97Very high96.6Very high23 Ų2369.1 Ų69.112%0.12339%0.394CS..EExtended strand (participates in β ladder)trans-94107.7170.2-174.6-8.5000108.8Y48 L52 E53 N54 K55 L57Y48-N50 HydrophobicContact CE2-CB 3.75Å; N50-L52 VanDerWaalsContact C-N 3.26Å; N50-L52 PolarHBondContact O-N 2.73Å; N50-L52 WeakPolarHBondContact OD1-CB 3.06Å; N50-L52 PolarHBondContact OD1-N 2.81Å; N50-E53 HydrophobicContact CB-CB 4.43Å; N50-E53 PolarHBondContact ND2-OE1 2.77Å; N50-E53 PolarHBondContact O-N 2.82Å; N50-N54 WeakPolarHBondContact O-CA 3.34Å; N50-N54 PolarHBondContact O-N 2.02Å; N50-K55 PolarHBondContact N-O 3.2Å; N50-K55 PolarHBondContact O-N 3.03Å; N50-K55 VanDerWaalsContact O-N 3.15Å; N50-L57 HydrophobicContact CB-CD1 3.89Å; N50-L57 HydrophobicContact CB-CG 4.39Å
51S92.3Very high96.6Very high71 Ų7167.9 Ų67.950%0.49738%0.379SS..THydrogen-bonded Turntrans-67.8-22.317956.10000113.8
52L92.9Very high96.7Very high160 Ų16067.3 Ų67.384%0.83836%0.358SS*.THydrogen-bonded Turntrans-73.7-38.6177.3-60.3175.3000111.8N50N50-L52 VanDerWaalsContact C-N 3.26Å; N50-L52 PolarHBondContact O-N 2.73Å; N50-L52 WeakPolarHBondContact OD1-CB 3.06Å; N50-L52 PolarHBondContact OD1-N 2.81Å
53E94.1Very high96.7Very high102 Ų10263.4 Ų63.448%0.47735%0.345SS..THydrogen-bonded Turntrans-94.6-7.1178.7-69.4-178.9-122.800112.8N50 K55N50-E53 HydrophobicContact CB-CB 4.43Å; N50-E53 PolarHBondContact ND2-OE1 2.77Å; N50-E53 PolarHBondContact O-N 2.82Å; E53-K55 HydrophobicContact CB-CB 4.19Å; E53-K55 HydrophobicContact CB-CD 4.47Å; E53-K55 WeakPolarHBondContact O-CG 2.98Å; E53-K55 PolarHBondContact O-N 2.82Å
54N92.8Very high96.7Very high100 Ų10066.7 Ų66.754%0.53534%0.342SS..THydrogen-bonded Turntrans48.945.3-169.8-166.215.2000112Y49 N50 M82Y49-N54 WeakPolarHBondContact CE2-OD1 3.31Å; Y49-N54 PolarHBondContact OH-OD1 2.88Å; N50-N54 WeakPolarHBondContact O-CA 3.34Å; N50-N54 PolarHBondContact O-N 2.02Å; N54-M82 WeakPolarHBondContact O-CE 3.32Å
55K95.7Very high96.6Very high119 Ų11966.8 Ų66.852%0.51735%0.353SS..EExtended strand (participates in β ladder)trans-138.8148.8-172.9-77.9177.2-171.1178.40112.3N50 E53 L57 M82N50-K55 PolarHBondContact N-O 3.2Å; N50-K55 PolarHBondContact O-N 3.03Å; N50-K55 VanDerWaalsContact O-N 3.15Å; E53-K55 HydrophobicContact CB-CB 4.19Å; E53-K55 HydrophobicContact CB-CD 4.47Å; E53-K55 WeakPolarHBondContact O-CG 2.98Å; E53-K55 PolarHBondContact O-N 2.82Å; K55-L57 HydrophobicContact CB-CD2 4.29Å; K55-L57 HydrophobicContact CB-CG 4.48Å; K55-M82 VanDerWaalsContact CA-CE 3.41Å
56C97.8Very high96.4Very high7 Ų764 Ų645%0.04733%0.332CS..EExtended strand (participates in β ladder)trans-88.4115.4169.2-730000109.2Y48 E74 C77 Q78 M82Y48-C56 CarbonylContact O-C 3.54Å; Y48-C56 WeakPolarHBondContact O-CA 3.45Å; C56-E74 HydrophobicContact CB-CG 4.11Å; C56-C77 HydrophobicContact CB-CB 3.68Å; C56-C77 WeakPolarHBondContact CB-SG 3.38Å; C56-C77 WeakPolarHBondContact SG-CB 3.32Å; C56-C77 CovalentContact SG-SG 2.03Å; C56-C77 PolarHBondContact SG-SG 3.33Å; C56-Q78 HydrophobicContact CB-CG 4.26Å; C56-Q78 PolarHBondContact SG-N 3.07Å; C56-Q78 VanDerWaalsContact SG-N 3.38Å; C56-M82 HydrophobicContact CB-CE 4.28Å
57L97.8Very high96.3Very high43 Ų4362.4 Ų62.423%0.22533%0.328CS..EExtended strand (participates in β ladder)trans-111142-176-62.2177.6000110.6F47 Y48 N50 K55F47-L57 WeakPolarHBondContact CA-O 3.05Å; Y48-L57 HydrophobicContact CD1-CB 4.27Å; Y48-L57 VanDerWaalsContact CD1-O 3.25Å; Y48-L57 WeakPolarHBondContact CD1-O 3.11Å; Y48-L57 HydrophobicContact CE1-CB 3.66Å; Y48-L57 PolarHBondContact N-O 2.87Å; Y48-L57 PolarHBondContact O-N 2.71Å; N50-L57 HydrophobicContact CB-CD1 3.89Å; N50-L57 HydrophobicContact CB-CG 4.39Å; K55-L57 HydrophobicContact CB-CD2 4.29Å; K55-L57 HydrophobicContact CB-CG 4.48Å
58P97.9Very high96.2Very high95 Ų9566 Ų6662%0.61734%0.344SS*.EExtended strand (participates in β ladder)trans-70.4145.9174.830-34.4000110.9R46 F47R46-P58 CarbonylContact O-C 3.53Å; R46-P58 WeakPolarHBondContact O-CA 3.33Å; F47-P58 HydrophobicContact CD1-CB 4.24Å; F47-P58 HydrophobicContact CE1-CB 3.93Å; F47-P58 HydrophobicContact CZ-CB 4.39Å
59F97.7Very high96.2Very high19 Ų1964.4 Ų64.48%0.08334%0.338CS..EExtended strand (participates in β ladder)trans-151.6163.3171.879.8-70.8000110.9M35 R46 Y48 F61 R70M35-F59 HydrophobicContact CG-CB 4.09Å; M35-F59 HydrophobicContact CG-CD1 4.4Å; M35-F59 HydrophobicContact CG-CD2 3.71Å; M35-F59 HydrophobicContact CG-CE2 4.16Å; M35-F59 HydrophobicContact CG-CG 3.82Å; M35-F59 HydrophobicContact SD-CB 4.25Å; M35-F59 HydrophobicContact SD-CD2 3.58Å; M35-F59 VanDerWaalsContact SD-CD2 3.58Å; M35-F59 HydrophobicContact SD-CE2 4.18Å; M35-F59 HydrophobicContact SD-CG 4.14Å; R46-F59 HydrophobicContact CB-CD1 4.07Å; R46-F59 HydrophobicContact CB-CE1 3.59Å; R46-F59 HydrophobicContact CB-CZ 4.04Å; R46-F59 PolarHBondContact N-O 3.04Å; R46-F59 WeakPolarHBondContact O-CD1 3.37Å; R46-F59 PolarHBondContact O-N 3.4Å; Y48-F59 HydrophobicContact CD1-CB 3.98Å; Y48-F59 AromaticContact CD1-CD1 3.6Å; Y48-F59 HydrophobicContact CD1-CD1 3.6Å; Y48-F59 HydrophobicContact CD1-CE1 4.3Å; Y48-F59 AromaticContact CD1-CG 3.95Å; Y48-F59 HydrophobicContact CD1-CG 3.95Å; Y48-F59 HydrophobicContact CE1-CB 4.24Å; Y48-F59 HydrophobicContact CG-CD1 4.19Å; Y48-F59 HydrophobicContact CG-CE1 4.44Å; F59-F61 HydrophobicContact CE2-CB 4.13Å; F59-F61 HydrophobicContact CZ-CB 4.48Å; F59-R70 HydrophobicContact CE1-CB 4.36Å; F59-R70 HydrophobicContact CE1-CG 4.05Å; F59-R70 HydrophobicContact CZ-CB 3.93Å; F59-R70 HydrophobicContact CZ-CG 3.63Å
60T97.6Very high96.2Very high60 Ų6066 Ų6637%0.36834%0.343SS..EExtended strand (participates in β ladder)trans-94.1129.4174.3-59.90000109.9E37 S43E37-T60 WeakPolarHBondContact CG-O 3.37Å; S43-T60 VanDerWaalsContact OG-CG2 3.28Å; S43-T60 WeakPolarHBondContact OG-CG2 2.94Å
61F98.3Very high96.3Very high8 Ų865.5 Ų65.54%0.03534%0.34CS..EExtended strand (participates in β ladder)trans-104.4132.4172.9176.9-120.4000110.7E37 I44 R46 F59 G63 R70E37-F61 WeakPolarHBondContact O-CD2 2.99Å; I44-F61 HydrophobicContact CD1-CD1 4.14Å; I44-F61 PolarHBondContact N-O 2.71Å; I44-F61 PolarHBondContact O-N 2.77Å; R46-F61 HydrophobicContact CG-CB 3.95Å; F59-F61 HydrophobicContact CE2-CB 4.13Å; F59-F61 HydrophobicContact CZ-CB 4.48Å; F61-G63 VanDerWaalsContact C-N 3.3Å; F61-G63 WeakPolarHBondContact CE1-O 3.25Å; F61-G63 VanDerWaalsContact CZ-O 3.24Å; F61-G63 WeakPolarHBondContact CZ-O 3.29Å; F61-G63 PolarHBondContact O-N 2.98Å; F61-R70 VanDerWaalsContact CZ-CZ 3.49Å
62R97.9Very high96.5Very high109 Ų10971.9 Ų71.941%0.41135%0.353SS..  trans-85.77.7-174.5-68.1-177.476.6141.56.7115.8E37 H39 G40 E42E37-R62 HydrophobicContact CG-CB 4.4Å; E37-R62 HydrophobicContact CG-CG 3.54Å; E37-R62 PolarHBondContact O-N 2.9Å; E37-R62 WeakPolarHBondContact OE1-CD 3.1Å; E37-R62 WeakPolarHBondContact OE1-CG 3.23Å; H39-R62 VanDerWaalsContact C-CB 3.5Å; H39-R62 CarbonylContact C-O 3.57Å; H39-R62 VanDerWaalsContact O-O 3.1Å; G40-R62 CarbonylContact C-O 3.59Å; G40-R62 VanDerWaalsContact CA-O 3.29Å; G40-R62 WeakPolarHBondContact CA-O 3.33Å; G40-R62 PolarHBondContact O-NE 3.15Å; G40-R62 PolarHBondContact O-NH2 2.83Å; E42-R62 VanDerWaalsContact O-CA 3.29Å; E42-R62 WeakPolarHBondContact O-CA 3.35Å
63G95.9Very high96.8Very high19 Ų1967.3 Ų67.320%0.19633%0.332CS..SBendtrans99.8-33.7176.100000114.3F61F61-G63 VanDerWaalsContact C-N 3.3Å; F61-G63 WeakPolarHBondContact CE1-O 3.25Å; F61-G63 VanDerWaalsContact CZ-O 3.24Å; F61-G63 WeakPolarHBondContact CZ-O 3.29Å; F61-G63 PolarHBondContact O-N 2.98Å
64R97.2Very high96.9Very high168 Ų16866.8 Ų66.863%0.63433%0.33SS*.BIsolated β-bridgetrans-136.6161.1-177-53.6-178.4-171.3-165.61.3113G38 H39 G66G38-R64 CarbonylContact C-O 3.43Å; G38-R64 WeakPolarHBondContact CA-O 3.39Å; H39-R64 PolarHBondContact N-O 2.59Å; H39-R64 WeakPolarHBondContact O-CB 3.12Å; H39-R64 PolarHBondContact O-N 3.38Å; H39-R64 VanDerWaalsContact O-N 3.14Å; R64-G66 VanDerWaalsContact C-N 3.28Å; R64-G66 PolarHBondContact O-N 2.87Å
65G94.6Very high97.1Very high42 Ų4266.6 Ų66.643%0.43333%0.329SS..SBendtrans75.23169.200000116.9R36R36-G65 WeakPolarHBondContact CD-O 3.24Å
66G94.8Very high97.1Very high23 Ų2364.1 Ų64.124%0.23732%0.319CS..  trans-80170173.200000113R64R64-G66 VanDerWaalsContact C-N 3.28Å; R64-G66 PolarHBondContact O-N 2.87Å
67N96.8Very high97.1Very high31 Ų3163.8 Ų63.817%0.16632%0.317CS..  trans-96.3-169.7175.261.632.7000111.6P34 N69 R70P34-N67 PolarHBondContact O-ND2 2.03Å; N67-N69 WeakPolarHBondContact OD1-CB 3.35Å; N67-N69 PolarHBondContact OD1-N 2.85Å; N67-R70 PolarHBondContact O-NH1 3.42Å
68K96Very high97Very high123 Ų12365.3 Ų65.354%0.53532%0.323SS..SBendtrans-81.9-11.6-179.4-70.3-169.6177.3-167.80114.3P25 I30 R70P25-K68 HydrophobicContact CB-CD 4.49Å; P25-K68 HydrophobicContact CG-CD 3.99Å; I30-K68 HydrophobicContact CB-CB 4.44Å; I30-K68 HydrophobicContact CD1-CB 4.42Å; I30-K68 HydrophobicContact CD1-CD 4.28Å; I30-K68 HydrophobicContact CG1-CB 3.95Å; I30-K68 HydrophobicContact CG1-CD 4.2Å; I30-K68 HydrophobicContact CG2-CB 3.91Å; I30-K68 WeakPolarHBondContact CG2-O 3.42Å; K68-R70 PolarHBondContact O-N 3.46Å
69N97.9Very high96.8Very high0 Ų066.8 Ų66.80%032%0.316CS..  trans-74.564.8173.6-166.35000109.5I30 K33 Y48 Y49 N67 F71I30-N69 WeakPolarHBondContact O-CB 3.35Å; K33-N69 HydrophobicContact CB-CB 4.23Å; K33-N69 PolarHBondContact O-ND2 3.3Å; Y48-N69 VanDerWaalsContact CB-O 3.29Å; Y48-N69 WeakPolarHBondContact CB-O 3.18Å; Y49-N69 PolarHBondContact N-OD1 2.78Å; Y49-N69 PolarHBondContact O-ND2 2.94Å; N67-N69 WeakPolarHBondContact OD1-CB 3.35Å; N67-N69 PolarHBondContact OD1-N 2.85Å; N69-F71 WeakPolarHBondContact OD1-CE2 3.36Å
70R97.8Very high96.7Very high63 Ų6367.8 Ų67.824%0.23832%0.324CS..  trans-156.2105.6-173-177.2172.768-99.5-5.9109.3R46 F47 F59 F61 N67 K68R46-R70 HydrophobicContact CB-CG 3.71Å; R46-R70 HydrophobicContact CG-CG 3.73Å; F47-R70 CarbonylContact O-C 3.36Å; F47-R70 WeakPolarHBondContact O-CA 3.17Å; F59-R70 HydrophobicContact CE1-CB 4.36Å; F59-R70 HydrophobicContact CE1-CG 4.05Å; F59-R70 HydrophobicContact CZ-CB 3.93Å; F59-R70 HydrophobicContact CZ-CG 3.63Å; F61-R70 VanDerWaalsContact CZ-CZ 3.49Å; N67-R70 PolarHBondContact O-NH1 3.42Å; K68-R70 PolarHBondContact O-N 3.46Å
71F98Very high96.6Very high13 Ų1366 Ų666%0.05731%0.313CS..BIsolated β-bridgetrans-113.1156.7-176.9-53.3-78.3000110.6I30 R46 F47 N69 E76 C77 V80I30-F71 HydrophobicContact CG2-CZ 3.96Å; R46-F71 WeakPolarHBondContact CA-O 3.4Å; R46-F71 WeakPolarHBondContact CB-O 3.47Å; R46-F71 WeakPolarHBondContact CD-O 3.43Å; F47-F71 HydrophobicContact CB-CB 4.49Å; F47-F71 PolarHBondContact N-O 3.37Å; F47-F71 PolarHBondContact O-N 2.79Å; N69-F71 WeakPolarHBondContact OD1-CE2 3.36Å; F71-E76 HydrophobicContact CB-CB 4.3Å; F71-E76 HydrophobicContact CB-CG 4.25Å; F71-E76 HydrophobicContact CD1-CG 3.93Å; F71-E76 HydrophobicContact CG-CG 4.48Å; F71-C77 HydrophobicContact CB-CB 3.84Å; F71-C77 HydrophobicContact CD2-CB 3.35Å; F71-C77 VanDerWaalsContact CD2-SG 3.58Å; F71-C77 HydrophobicContact CE2-CB 4.05Å; F71-C77 HydrophobicContact CG-CB 3.71Å; F71-V80 HydrophobicContact CE1-CB 3.84Å; F71-V80 HydrophobicContact CE1-CG1 3.88Å; F71-V80 HydrophobicContact CE1-CG2 3.96Å; F71-V80 HydrophobicContact CZ-CB 4.06Å; F71-V80 HydrophobicContact CZ-CG1 3.92Å
72R97.4Very high96.2Very high205 Ų20568.3 Ų68.377%0.77433%0.325SS*.SBendtrans-81.4-33.2-178.9-174177.8179.5176.1-0.7111.7E76R72-E76 PolarHBondContact N-OE2 3.22Å
73T98Very high95.4Very high64 Ų6466.9 Ų66.939%0.39333%0.332SS..SBendtrans-129158-179.964.10000110.8E76 C77T73-E76 PolarHBondContact O-N 3.22Å; T73-E76 VanDerWaalsContact OG1-CB 3.31Å; T73-E76 WeakPolarHBondContact OG1-CB 3.31Å; T73-E76 PolarHBondContact OG1-N 2.83Å; T73-C77 PolarHBondContact O-N 3.3Å
74E96.7Very high93.9Very high91 Ų9173.2 Ų73.243%0.42536%0.361SS..Hα-helixtrans-62.3-45.1174.7-170.5177.4-179.700111.4F47 C56 E76 C77 Q78F47-E74 HydrophobicContact CD1-CB 3.89Å; F47-E74 HydrophobicContact CD1-CG 4.2Å; F47-E74 HydrophobicContact CE1-CB 3.76Å; F47-E74 HydrophobicContact CE1-CG 4.21Å; F47-E74 HydrophobicContact CG-CB 4.32Å; F47-E74 HydrophobicContact CZ-CB 4.09Å; C56-E74 HydrophobicContact CB-CG 4.11Å; E74-E76 VanDerWaalsContact C-N 3.28Å; E74-E76 PolarHBondContact O-N 3.3Å; E74-C77 WeakPolarHBondContact O-CB 3.41Å; E74-C77 PolarHBondContact O-N 2.89Å; E74-C77 VanDerWaalsContact O-N 3.07Å; E74-Q78 HydrophobicContact CG-CG 4.37Å; E74-Q78 WeakPolarHBondContact O-CG 3.35Å; E74-Q78 PolarHBondContact O-N 3.3Å; E74-Q78 PolarHBondContact OE1-NE2 3.38Å
75D96.5Very high91.9Very high97 Ų9773.2 Ų73.252%0.51937%0.368SS..Hα-helixtrans-56.9-38.9176.3177.179.2000112.5Q78 R79D75-Q78 PolarHBondContact O-N 2.8Å; D75-R79 VanDerWaalsContact O-CB 3.23Å; D75-R79 WeakPolarHBondContact O-CB 3.35Å; D75-R79 PolarHBondContact O-N 2.7Å; D75-R79 IonicContact OD2-CZ 3.61Å; D75-R79 IonicContact OD2-NE 3.74Å; D75-R79 IonicContact OD2-NH2 2.7Å; D75-R79 PolarHBondContact OD2-NH2 2.82Å
76E96.4Very high89.8Confident67 Ų6778.3 Ų78.331%0.31339%0.386SS..Hα-helixtrans-64.3-44.7174.8-175.7-170.1-168.900112.2F71 R72 T73 E74 R79 V80F71-E76 HydrophobicContact CB-CB 4.3Å; F71-E76 HydrophobicContact CB-CG 4.25Å; F71-E76 HydrophobicContact CD1-CG 3.93Å; F71-E76 HydrophobicContact CG-CG 4.48Å; R72-E76 PolarHBondContact N-OE2 3.22Å; T73-E76 PolarHBondContact O-N 3.22Å; T73-E76 VanDerWaalsContact OG1-CB 3.31Å; T73-E76 WeakPolarHBondContact OG1-CB 3.31Å; T73-E76 PolarHBondContact OG1-N 2.83Å; E74-E76 VanDerWaalsContact C-N 3.28Å; E74-E76 PolarHBondContact O-N 3.3Å; E76-R79 VanDerWaalsContact CA-NH2 3.29Å; E76-R79 PolarHBondContact O-N 3.19Å; E76-V80 VanDerWaalsContact O-CG2 3.31Å; E76-V80 WeakPolarHBondContact O-CG2 3.44Å; E76-V80 PolarHBondContact O-N 2.91Å
77C97.6Very high87.2Confident0 Ų088.4 Ų88.40%043%0.434CS..Hα-helixtrans-60.7-46.1175.9176.70000111.4F47 C56 F71 T73 E74 V80 C81F47-C77 HydrophobicContact CB-CB 4.16Å; C56-C77 HydrophobicContact CB-CB 3.68Å; C56-C77 WeakPolarHBondContact CB-SG 3.38Å; C56-C77 WeakPolarHBondContact SG-CB 3.32Å; C56-C77 CovalentContact SG-SG 2.03Å; C56-C77 PolarHBondContact SG-SG 3.33Å; F71-C77 HydrophobicContact CB-CB 3.84Å; F71-C77 HydrophobicContact CD2-CB 3.35Å; F71-C77 VanDerWaalsContact CD2-SG 3.58Å; F71-C77 HydrophobicContact CE2-CB 4.05Å; F71-C77 HydrophobicContact CG-CB 3.71Å; T73-C77 PolarHBondContact O-N 3.3Å; E74-C77 WeakPolarHBondContact O-CB 3.41Å; E74-C77 PolarHBondContact O-N 2.89Å; E74-C77 VanDerWaalsContact O-N 3.07Å; C77-V80 PolarHBondContact O-N 3.38Å; C77-C81 WeakPolarHBondContact O-CB 3.45Å; C77-C81 PolarHBondContact O-N 2.87Å
78Q95.5Very high86.7Confident75 Ų7591.3 Ų91.335%0.3545%0.448SS..Hα-helixtrans-64.7-45.2179.3-68179-1100111C56 E74 D75 V80 M82 S83C56-Q78 HydrophobicContact CB-CG 4.26Å; C56-Q78 PolarHBondContact SG-N 3.07Å; C56-Q78 VanDerWaalsContact SG-N 3.38Å; E74-Q78 HydrophobicContact CG-CG 4.37Å; E74-Q78 WeakPolarHBondContact O-CG 3.35Å; E74-Q78 PolarHBondContact O-N 3.3Å; E74-Q78 PolarHBondContact OE1-NE2 3.38Å; D75-Q78 PolarHBondContact O-N 2.8Å; Q78-V80 VanDerWaalsContact C-N 3.27Å; Q78-V80 PolarHBondContact O-N 2.93Å; Q78-M82 HydrophobicContact CB-SD 4.05Å; Q78-M82 HydrophobicContact CG-CE 4.15Å; Q78-M82 HydrophobicContact CG-SD 3.74Å; Q78-M82 CarbonylContact O-C 3.52Å; Q78-M82 WeakPolarHBondContact O-CA 3.2Å; Q78-M82 WeakPolarHBondContact O-CB 3.29Å; Q78-M82 PolarHBondContact O-N 3.01Å; Q78-S83 PolarHBondContact O-N 3.36Å
79R95.2Very high86.2Confident126 Ų12689.6 Ų89.648%0.47544%0.443SS..Hα-helixtrans-64.4-30.4178.2-164.9-169.1-25.792.93.6113.1D75 E76 S83D75-R79 VanDerWaalsContact O-CB 3.23Å; D75-R79 WeakPolarHBondContact O-CB 3.35Å; D75-R79 PolarHBondContact O-N 2.7Å; D75-R79 IonicContact OD2-CZ 3.61Å; D75-R79 IonicContact OD2-NE 3.74Å; D75-R79 IonicContact OD2-NH2 2.7Å; D75-R79 PolarHBondContact OD2-NH2 2.82Å; E76-R79 VanDerWaalsContact CA-NH2 3.29Å; E76-R79 PolarHBondContact O-N 3.19Å; R79-S83 WeakPolarHBondContact O-CB 3.28Å; R79-S83 PolarHBondContact O-OG 2.97Å
80V94.5Very high85.6Confident39 Ų3994.6 Ų94.624%0.23647%0.468CS..Hα-helixtrans-84.2-44178.8174.40000111.1P27 F71 E76 C77 Q78P27-V80 HydrophobicContact CB-CG1 4.15Å; P27-V80 WeakPolarHBondContact CB-O 3.14Å; F71-V80 HydrophobicContact CE1-CB 3.84Å; F71-V80 HydrophobicContact CE1-CG1 3.88Å; F71-V80 HydrophobicContact CE1-CG2 3.96Å; F71-V80 HydrophobicContact CZ-CB 4.06Å; F71-V80 HydrophobicContact CZ-CG1 3.92Å; E76-V80 VanDerWaalsContact O-CG2 3.31Å; E76-V80 WeakPolarHBondContact O-CG2 3.44Å; E76-V80 PolarHBondContact O-N 2.91Å; C77-V80 PolarHBondContact O-N 3.38Å; Q78-V80 VanDerWaalsContact C-N 3.27Å; Q78-V80 PolarHBondContact O-N 2.93Å
81C95.9Very high84.9Confident22 Ų2296.5 Ų96.515%0.14948%0.481CS..Hα-helixtrans-98.9-17.1-170.6-59.70000114.6C31 Y49 C77C31-C81 HydrophobicContact CB-CB 3.68Å; C31-C81 WeakPolarHBondContact CB-SG 3.29Å; C31-C81 WeakPolarHBondContact SG-CA 3.39Å; C31-C81 WeakPolarHBondContact SG-CB 3.34Å; C31-C81 CovalentContact SG-SG 2.02Å; C31-C81 PolarHBondContact SG-SG 2.93Å; Y49-C81 WeakPolarHBondContact CB-SG 3.46Å; Y49-C81 HydrophobicContact CD1-CB 3.92Å; Y49-C81 HydrophobicContact CD2-CB 3.42Å; Y49-C81 VanDerWaalsContact CD2-CB 3.42Å; Y49-C81 HydrophobicContact CE1-CB 4.34Å; Y49-C81 HydrophobicContact CE2-CB 3.92Å; Y49-C81 HydrophobicContact CG-CB 3.41Å; Y49-C81 VanDerWaalsContact CG-CB 3.41Å; C77-C81 WeakPolarHBondContact O-CB 3.45Å; C77-C81 PolarHBondContact O-N 2.87Å
82M90.3Very high84.1Confident57 Ų57101.7 Ų101.728%0.28151%0.508SS..SBendtrans-124.40.7-176.5-49.9176.6-175.300113.4Y49 N54 K55 C56 Q78 N84Y49-M82 HydrophobicContact CD2-CE 3.78Å; Y49-M82 HydrophobicContact CD2-CG 4.28Å; Y49-M82 HydrophobicContact CE2-CE 3.67Å; Y49-M82 HydrophobicContact CE2-CG 3.79Å; N54-M82 WeakPolarHBondContact O-CE 3.32Å; K55-M82 VanDerWaalsContact CA-CE 3.41Å; C56-M82 HydrophobicContact CB-CE 4.28Å; Q78-M82 HydrophobicContact CB-SD 4.05Å; Q78-M82 HydrophobicContact CG-CE 4.15Å; Q78-M82 HydrophobicContact CG-SD 3.74Å; Q78-M82 CarbonylContact O-C 3.52Å; Q78-M82 WeakPolarHBondContact O-CA 3.2Å; Q78-M82 WeakPolarHBondContact O-CB 3.29Å; Q78-M82 PolarHBondContact O-N 3.01Å; M82-N84 PolarHBondContact O-N 3.14Å
83S80.7Confident83.2Confident80 Ų8094.8 Ų94.856%0.55949%0.49SS*.SBendtrans-70.790.4164.671.90000107.8Q78 R79Q78-S83 PolarHBondContact O-N 3.36Å; R79-S83 WeakPolarHBondContact O-CB 3.28Å; R79-S83 PolarHBondContact O-OG 2.97Å
84N64.7Low82.1Confident152 Ų15297 Ų9781%0.81350%0.497SS*.  trans1.6127173.5-66.5-17.5000118.6M82M82-N84 PolarHBondContact O-N 3.14Å
85E55.9Low81Confident168 Ų16897.5 Ų97.579%0.78550%0.503SS*.  trans-12.8146.5147.1-55.5-175.8154.500118.4
86N49.6Very low79.7Confident149 Ų14997.5 Ų97.580%0.79750%0.501SS*.  trans8696.6157.7-50.7-52.3000118
87N40.4Very low78.2Confident235 Ų235100.3 Ų100.3100%1.25752%0.518SS*.  -156.60107.4-166.617.9000110.6

Retrieved 87 of 87 residues in 25.7 ms (Link to these results)

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