A0A077ZAS9_TRITR Loading...

CAP GLY domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZAS9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 172 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M46.1Very low51.9Low184 Ų18483.2 Ų83.291%0.90643%0.428SS*.  0132.20-93.9178.4-99.400105.8V37 V39M1-V37 HydrophobicContact CG-CG1 4.21Å; M1-V37 HydrophobicContact SD-CG1 3.92Å; M1-V39 HydrophobicContact CG-CG2 4.23Å
2S46Very low51.4Low36 Ų3685 Ų8525%0.25245%0.446SS..EExtended strand (participates in β ladder)trans-106.8126170.5310000108.4L16 T38S2-L16 VanDerWaalsContact CB-CD1 3.48Å; S2-T38 WeakPolarHBondContact CB-OG1 3.49Å; S2-T38 PolarHBondContact N-O 3.02Å; S2-T38 PolarHBondContact O-N 2.59Å; S2-T38 PolarHBondContact O-OG1 3.42Å; S2-T38 PolarHBondContact OG-OG1 3.48Å
3L47.7Very low51.2Low56 Ų5691.7 Ų91.729%0.29346%0.462SS..EExtended strand (participates in β ladder)trans-92.7121.9172-73.5158.1000107.5L17 L35 V37L3-L17 HydrophobicContact CB-CB 4.21Å; L3-L17 HydrophobicContact CB-CD1 3.83Å; L3-L17 HydrophobicContact CB-CG 4.22Å; L3-L17 HydrophobicContact CD1-CD1 4.08Å; L3-L17 PolarHBondContact O-N 3.12Å; L3-L35 HydrophobicContact CB-CD1 4.24Å; L3-L35 HydrophobicContact CD2-CD1 3.8Å; L3-L35 HydrophobicContact CD2-CD2 3.67Å; L3-L35 HydrophobicContact CD2-CG 3.63Å; L3-V37 HydrophobicContact CD2-CG2 3.82Å
4E50.8Low51.2Low43 Ų4397.2 Ų97.220%0.20147%0.474CS..EExtended strand (participates in β ladder)trans-111.6128.6172.4-64.2-17716600109.2R6 H36E4-R6 IonicContact OE2-NH2 3.85Å; E4-H36 HydrophobicContact CB-CB 4.35Å; E4-H36 PolarHBondContact N-O 3.13Å; E4-H36 VanDerWaalsContact N-O 3.14Å; E4-H36 PolarHBondContact O-N 3.48Å
5I54Low51.3Low16 Ų1699.1 Ų99.18%0.08248%0.479CS..EExtended strand (participates in β ladder)trans-89125169.1-60166.2000107.5R13 L27 L29 M33 L35I5-R13 VanDerWaalsContact O-O 3.13Å; I5-L27 HydrophobicContact CD1-CD1 4.39Å; I5-L27 HydrophobicContact CD1-CD2 4.33Å; I5-L29 HydrophobicContact CD1-CD2 3.76Å; I5-L29 HydrophobicContact CG1-CD2 4.31Å; I5-L29 HydrophobicContact CG2-CD2 4.31Å; I5-M33 HydrophobicContact CG2-CB 3.98Å; I5-M33 HydrophobicContact CG2-CG 4.02Å; I5-M33 HydrophobicContact CG2-SD 3.54Å; I5-M33 VanDerWaalsContact CG2-SD 3.54Å; I5-L35 HydrophobicContact CG1-CD1 4.25Å
6R53.9Low51.5Low98 Ų9899.3 Ų99.337%0.3748%0.482SS..EExtended strand (participates in β ladder)trans-110.2131.9171.2-68.6-175.2-175.4167.15.6110E4 M33 V34E4-R6 IonicContact OE2-NH2 3.85Å; R6-M33 WeakPolarHBondContact O-CA 3.23Å; R6-V34 PolarHBondContact N-O 3.37Å; R6-V34 PolarHBondContact O-N 3.02Å
7Q56.4Low51.5Low58 Ų5895.6 Ų95.627%0.27147%0.466SS..EExtended strand (participates in β ladder)trans-80.1145.7169-69.9-172.5-50.800109.6D9 D10 M33Q7-D9 PolarHBondContact O-N 2.7Å; Q7-D10 PolarHBondContact O-N 2.97Å; Q7-M33 HydrophobicContact CG-CE 4.03Å; Q7-M33 HydrophobicContact CG-CG 4.43Å
8P52.1Low51.8Low83 Ų8397.1 Ų97.154%0.53948%0.481SS..THydrogen-bonded Turntrans-65.6-26.7-176.123-27.7000112.4G32P8-G32 VanDerWaalsContact CD-O 3.23Å; P8-G32 WeakPolarHBondContact CD-O 3.34Å; P8-G32 WeakPolarHBondContact CG-O 3.37Å
9D57Low51.9Low157 Ų15797.3 Ų97.384%0.8448%0.484SS*.THydrogen-bonded Turntrans-105.1-5.9-172.6-46.3-28.9000113.1Q7Q7-D9 PolarHBondContact O-N 2.7Å
10D53.5Low52Low56 Ų56101.3 Ų101.330%0.29951%0.507SS..EExtended strand (participates in β ladder)trans-152.4108.3-173.8-166.2-2.8000112.8Q7 T12Q7-D10 PolarHBondContact O-N 2.97Å; D10-T12 PolarHBondContact O-N 3.01Å; D10-T12 WeakPolarHBondContact OD1-CB 3.35Å; D10-T12 PolarHBondContact OD1-N 2.9Å; D10-T12 PolarHBondContact OD1-OG1 3.1Å; D10-T12 PolarHBondContact OD2-OG1 3.24Å
11I54Low51.8Low128 Ų128100.7 Ų100.766%0.65651%0.512SS*.EExtended strand (participates in β ladder)trans-70.2-10.9178.3-56.6168.5000111.4
12T45.5Very low52Low105 Ų10594 Ų9464%0.64449%0.487SS*.EExtended strand (participates in β ladder)trans-87-23.6-171.3640000115D10 R14D10-T12 PolarHBondContact O-N 3.01Å; D10-T12 WeakPolarHBondContact OD1-CB 3.35Å; D10-T12 PolarHBondContact OD1-N 2.9Å; D10-T12 PolarHBondContact OD1-OG1 3.1Å; D10-T12 PolarHBondContact OD2-OG1 3.24Å; T12-R14 PolarHBondContact O-N 3.14Å; T12-R14 VanDerWaalsContact O-N 3.13Å
13R49Very low52Low172 Ų17296.2 Ų96.265%0.64950%0.498SS*.EExtended strand (participates in β ladder)trans-87.287.5179.8-74.1-168.1175.9-166.51.3111.7I5I5-R13 VanDerWaalsContact O-O 3.13Å
14R50.8Low51.8Low169 Ų16999.6 Ų99.664%0.63852%0.516SS*.EExtended strand (participates in β ladder)trans-94.3124.2171.9-58177.4-168141.83.3109.4T12T12-R14 PolarHBondContact O-N 3.14Å; T12-R14 VanDerWaalsContact O-N 3.13Å
15K53.6Low51.5Low126 Ų126105 Ų10555%0.54855%0.546SS..EExtended strand (participates in β ladder)trans-114.4112.1167.8-162.1174.1-177.9-177.30108.5
16L53.8Low51.3Low101 Ų101108.9 Ų108.953%0.52957%0.571SS.*EExtended strand (participates in β ladder)trans-77.9118.7174.4-174.670.6000108.2S2 V18S2-L16 VanDerWaalsContact CB-CD1 3.48Å; L16-V18 HydrophobicContact CB-CG2 4.32Å; L16-V18 HydrophobicContact CD2-CG2 3.65Å; L16-V18 HydrophobicContact CG-CG2 3.8Å; L16-V18 PolarHBondContact O-N 3.24Å
17L51.3Low51.3Low38 Ų38105.3 Ų105.320%0.19956%0.559CS.*  trans-79.4102.3170-57.9178.8000108L3 L27L3-L17 HydrophobicContact CB-CB 4.21Å; L3-L17 HydrophobicContact CB-CD1 3.83Å; L3-L17 HydrophobicContact CB-CG 4.22Å; L3-L17 HydrophobicContact CD1-CD1 4.08Å; L3-L17 PolarHBondContact O-N 3.12Å; L17-L27 HydrophobicContact CD1-CD1 3.8Å; L17-L27 HydrophobicContact CD2-CD1 3.85Å; L17-L27 HydrophobicContact CD2-CD2 3.56Å; L17-L27 HydrophobicContact CD2-CG 4.33Å
18V56.5Low50.9Low122 Ų122108.1 Ų108.174%0.73959%0.585SS**  trans-91.9-13.5178.8-174.50000111.4L16L16-V18 HydrophobicContact CB-CG2 4.32Å; L16-V18 HydrophobicContact CD2-CG2 3.65Å; L16-V18 HydrophobicContact CG-CG2 3.8Å; L16-V18 PolarHBondContact O-N 3.24Å
19D54.1Low50.9Low101 Ų101107.6 Ų107.654%0.5458%0.578SS.*  trans-108.9116-174.2-166.8-16.8000110.9S21 A22D19-S21 PolarHBondContact O-N 3.35Å; D19-S21 WeakPolarHBondContact OD1-CB 3.04Å; D19-S21 PolarHBondContact OD1-N 2.65Å; D19-S21 PolarHBondContact OD1-OG 2.95Å; D19-S21 PolarHBondContact OD2-OG 3.43Å; D19-A22 PolarHBondContact O-N 3.24Å
20D53.5Low50.5Low177 Ų177103.9 Ų103.995%0.94756%0.561SS**THydrogen-bonded Turntrans-68.3-9.7178.5-66.1-26.1000112.8
21S49.2Very low50Low88 Ų88108.2 Ų108.262%0.61558%0.584SS**THydrogen-bonded Turntrans-94.3-3179.172.20000114.5D19 T23D19-S21 PolarHBondContact O-N 3.35Å; D19-S21 WeakPolarHBondContact OD1-CB 3.04Å; D19-S21 PolarHBondContact OD1-N 2.65Å; D19-S21 PolarHBondContact OD1-OG 2.95Å; D19-S21 PolarHBondContact OD2-OG 3.43Å; S21-T23 PolarHBondContact O-N 3.28Å
22A49.8Very low49.5Very low45 Ų45104.4 Ų104.437%0.37258%0.576SS.*  trans-66.2108.1-177.600000111.3D19D19-A22 PolarHBondContact O-N 3.24Å
23T44.9Very low49.7Very low81 Ų81101.7 Ų101.750%0.49756%0.556SS.*  trans-74.7146.5168.158.70000109.7S21 N25 T26S21-T23 PolarHBondContact O-N 3.28Å; T23-N25 PolarHBondContact O-N 3.3Å; T23-T26 WeakPolarHBondContact O-CB 3.36Å; T23-T26 PolarHBondContact O-N 2.93Å; T23-T26 PolarHBondContact O-OG1 3.02Å; T23-T26 VanDerWaalsContact O-OG1 3.12Å; T23-T26 PolarHBondContact OG1-OG1 2.86Å; T23-T26 VanDerWaalsContact OG1-OG1 3.1Å
24L44.4Very low49.8Very low127 Ų12797.8 Ų97.867%0.66555%0.552SS**G310 helixtrans-51.6-33.4-178.7-131.7102.1000112.3T26 L27 L29L24-T26 PolarHBondContact O-N 2.95Å; L24-T26 VanDerWaalsContact O-N 3.14Å; L24-L27 PolarHBondContact O-N 3.14Å; L24-L27 VanDerWaalsContact O-O 3.08Å; L24-L29 HydrophobicContact CD2-CD1 3.69Å; L24-L29 HydrophobicContact CG-CD1 3.75Å
25N43.7Very low49.8Very low156 Ų15694.2 Ų94.283%0.83455%0.545SS*.G310 helixtrans-61.2-22.1179.5-52.15.7000113.6T23 L27T23-N25 PolarHBondContact O-N 3.3Å; N25-L27 VanDerWaalsContact C-N 3.35Å
26T50.1Low49.6Very low98 Ų9891.4 Ų91.460%0.60153%0.534SS*.G310 helixtrans-85.8-15.1-179.7-37.30000111.6T23 L24T23-T26 WeakPolarHBondContact O-CB 3.36Å; T23-T26 PolarHBondContact O-N 2.93Å; T23-T26 PolarHBondContact O-OG1 3.02Å; T23-T26 VanDerWaalsContact O-OG1 3.12Å; T23-T26 PolarHBondContact OG1-OG1 2.86Å; T23-T26 VanDerWaalsContact OG1-OG1 3.1Å; L24-T26 PolarHBondContact O-N 2.95Å; L24-T26 VanDerWaalsContact O-N 3.14Å
27L54.1Low49.6Very low24 Ų2490.2 Ų90.213%0.12653%0.53CS..SBendtrans-99.2112.1177.7-61.5167.1000106.6I5 L17 L24 N25 L29I5-L27 HydrophobicContact CD1-CD1 4.39Å; I5-L27 HydrophobicContact CD1-CD2 4.33Å; L17-L27 HydrophobicContact CD1-CD1 3.8Å; L17-L27 HydrophobicContact CD2-CD1 3.85Å; L17-L27 HydrophobicContact CD2-CD2 3.56Å; L17-L27 HydrophobicContact CD2-CG 4.33Å; L24-L27 PolarHBondContact O-N 3.14Å; L24-L27 VanDerWaalsContact O-O 3.08Å; N25-L27 VanDerWaalsContact C-N 3.35Å; L27-L29 HydrophobicContact CB-CD1 4.14Å; L27-L29 HydrophobicContact CB-CD2 4.13Å; L27-L29 HydrophobicContact CB-CG 3.77Å; L27-L29 PolarHBondContact O-N 3.04Å
28S47.5Very low49.7Very low117 Ų11790 Ų9082%0.81853%0.53SS*.  trans-66.768172.5-490000110.2
29L53.4Low49.7Very low71 Ų7187.1 Ų87.137%0.37251%0.513SS..PPolyproline II helixtrans-74.8128.5-178.4-64.9169.2000108.2I5 L24 L27 M33I5-L29 HydrophobicContact CD1-CD2 3.76Å; I5-L29 HydrophobicContact CG1-CD2 4.31Å; I5-L29 HydrophobicContact CG2-CD2 4.31Å; L24-L29 HydrophobicContact CD2-CD1 3.69Å; L24-L29 HydrophobicContact CG-CD1 3.75Å; L27-L29 HydrophobicContact CB-CD1 4.14Å; L27-L29 HydrophobicContact CB-CD2 4.13Å; L27-L29 HydrophobicContact CB-CG 3.77Å; L27-L29 PolarHBondContact O-N 3.04Å; L29-M33 HydrophobicContact CB-SD 4.43Å; L29-M33 HydrophobicContact CD2-SD 3.79Å
30T47.8Very low49.8Very low79 Ų7988.5 Ų88.549%0.48552%0.52SS..PPolyproline II helixtrans-101.7148.4171.456.60000108.9G32 M33T30-G32 PolarHBondContact O-N 2.84Å; T30-M33 HydrophobicContact CG2-CE 4.32Å; T30-M33 WeakPolarHBondContact O-CG 3.38Å; T30-M33 PolarHBondContact O-N 2.64Å; T30-M33 WeakPolarHBondContact OG1-CE 3.35Å
31N41.9Very low49.8Very low148 Ų14885.7 Ų85.779%0.79150%0.504SS*.THydrogen-bonded Turntrans-51.9137.9173.5-70.6-1.7000110.5
32G45.2Very low50Low47 Ų4788 Ų8849%0.48551%0.507SS..THydrogen-bonded Turntrans94.6-2.6-176.500000115.8P8 T30P8-G32 VanDerWaalsContact CD-O 3.23Å; P8-G32 WeakPolarHBondContact CD-O 3.34Å; P8-G32 WeakPolarHBondContact CG-O 3.37Å; T30-G32 PolarHBondContact O-N 2.84Å
33M49.3Very low50.2Low48 Ų4891.2 Ų91.224%0.23652%0.517CS..  trans-75.5130.7173-71.7-175.8-178.600112I5 R6 Q7 L29 T30I5-M33 HydrophobicContact CG2-CB 3.98Å; I5-M33 HydrophobicContact CG2-CG 4.02Å; I5-M33 HydrophobicContact CG2-SD 3.54Å; I5-M33 VanDerWaalsContact CG2-SD 3.54Å; R6-M33 WeakPolarHBondContact O-CA 3.23Å; Q7-M33 HydrophobicContact CG-CE 4.03Å; Q7-M33 HydrophobicContact CG-CG 4.43Å; L29-M33 HydrophobicContact CB-SD 4.43Å; L29-M33 HydrophobicContact CD2-SD 3.79Å; T30-M33 HydrophobicContact CG2-CE 4.32Å; T30-M33 WeakPolarHBondContact O-CG 3.38Å; T30-M33 PolarHBondContact O-N 2.64Å; T30-M33 WeakPolarHBondContact OG1-CE 3.35Å
34V50.3Low50.7Low90 Ų9092.1 Ų92.155%0.54552%0.519SS..EExtended strand (participates in β ladder)trans-100.9128178.7-179.50000110.2R6R6-V34 PolarHBondContact N-O 3.37Å; R6-V34 PolarHBondContact O-N 3.02Å
35L51.7Low51.2Low95 Ų9588 Ų8850%0.49750%0.503SS..EExtended strand (participates in β ladder)trans-91.2111.3176.8-167.171000110.2L3 I5L3-L35 HydrophobicContact CB-CD1 4.24Å; L3-L35 HydrophobicContact CD2-CD1 3.8Å; L3-L35 HydrophobicContact CD2-CD2 3.67Å; L3-L35 HydrophobicContact CD2-CG 3.63Å; I5-L35 HydrophobicContact CG1-CD1 4.25Å
36H49.2Very low51.8Low67 Ų6785.6 Ų85.631%0.3149%0.489SS..EExtended strand (participates in β ladder)trans-98.4111.3180-163.5-93.6000110.2E4 T38E4-H36 HydrophobicContact CB-CB 4.35Å; E4-H36 PolarHBondContact N-O 3.13Å; E4-H36 VanDerWaalsContact N-O 3.14Å; E4-H36 PolarHBondContact O-N 3.48Å; H36-T38 PolarHBondContact O-N 3.22Å
37V54.1Low52Low76 Ų7688 Ų8846%0.46149%0.492SS..EExtended strand (participates in β ladder)trans-86.1104.5176.5-1750000109.3M1 L3 V39M1-V37 HydrophobicContact CG-CG1 4.21Å; M1-V37 HydrophobicContact SD-CG1 3.92Å; L3-V37 HydrophobicContact CD2-CG2 3.82Å; V37-V39 HydrophobicContact CG1-CG2 4.12Å; V37-V39 PolarHBondContact O-N 3.24Å
38T53.1Low52.1Low32 Ų3290.3 Ų90.320%0.19650%0.504CS..EExtended strand (participates in β ladder)trans-89.6108.2172.337.30000109.9S2 H36 L40S2-T38 WeakPolarHBondContact CB-OG1 3.49Å; S2-T38 PolarHBondContact N-O 3.02Å; S2-T38 PolarHBondContact O-N 2.59Å; S2-T38 PolarHBondContact O-OG1 3.42Å; S2-T38 PolarHBondContact OG-OG1 3.48Å; H36-T38 PolarHBondContact O-N 3.22Å; T38-L40 PolarHBondContact O-N 3.41Å
39V55.5Low52.3Low63 Ų6389.4 Ų89.438%0.38250%0.496SS..  trans-89.295.8170.6-172.70000108.3M1 V37 L41 M42M1-V39 HydrophobicContact CG-CG2 4.23Å; V37-V39 HydrophobicContact CG1-CG2 4.12Å; V37-V39 PolarHBondContact O-N 3.24Å; V39-L41 HydrophobicContact CG1-CB 3.92Å; V39-L41 PolarHBondContact O-N 3.18Å; V39-M42 PolarHBondContact O-N 3.03Å
40L56.2Low52.2Low129 Ų12994.6 Ų94.668%0.67552%0.516SS*.Hα-helixtrans-55-24.3177.1-162.671.8000112.5T38 M42 L44T38-L40 PolarHBondContact O-N 3.41Å; L40-M42 PolarHBondContact O-N 2.98Å; L40-L44 WeakPolarHBondContact O-CB 3.2Å; L40-L44 PolarHBondContact O-N 3.46Å
41L55.3Low52.3Low119 Ų11994.1 Ų94.162%0.62352%0.516SS*.Hα-helixtrans-66.7-32.7-179.5-119.883.6000114.1V39 A45V39-L41 HydrophobicContact CG1-CB 3.92Å; V39-L41 PolarHBondContact O-N 3.18Å; L41-A45 WeakPolarHBondContact O-CB 3.44Å; L41-A45 PolarHBondContact O-N 3.16Å
42M52.2Low52.1Low135 Ų13592.4 Ų92.467%0.66551%0.507SS*.Hα-helixtrans-80.5-36.4178.7-69.3-140.5-65.300112.1V39 L40 L44 A45 L46V39-M42 PolarHBondContact O-N 3.03Å; L40-M42 PolarHBondContact O-N 2.98Å; M42-L44 VanDerWaalsContact C-N 3.34Å; M42-A45 PolarHBondContact O-N 2.75Å; M42-L46 WeakPolarHBondContact O-CB 3.37Å; M42-L46 WeakPolarHBondContact O-CG 3.42Å; M42-L46 PolarHBondContact O-N 3.47Å
43L54.7Low51.9Low114 Ų114101.4 Ų101.460%0.59753%0.526SS*.Hα-helixtrans-63.6-40.8172.1-96.5149.6000111.1L46 F47L43-L46 PolarHBondContact O-N 3.43Å; L43-F47 WeakPolarHBondContact O-CB 3.48Å; L43-F47 PolarHBondContact O-N 3.48Å
44L56Low51.3Low100 Ų100105.8 Ų105.852%0.52455%0.549SS..Hα-helixtrans-65.8-41.6173.9-15393.4000111.6L40 M42 L46 F47 L48L40-L44 WeakPolarHBondContact O-CB 3.2Å; L40-L44 PolarHBondContact O-N 3.46Å; M42-L44 VanDerWaalsContact C-N 3.34Å; L44-L46 PolarHBondContact O-N 3.03Å; L44-F47 PolarHBondContact O-N 2.93Å; L44-L48 HydrophobicContact CD2-CD1 3.78Å; L44-L48 HydrophobicContact CG-CD1 4.03Å; L44-L48 HydrophobicContact CG-CG 4.3Å; L44-L48 VanDerWaalsContact O-CB 3.25Å; L44-L48 WeakPolarHBondContact O-CB 3.11Å; L44-L48 WeakPolarHBondContact O-CG 3.16Å; L44-L48 PolarHBondContact O-N 3.46Å
45A54.7Low50.3Low41 Ų41106 Ų10634%0.33956%0.561SS.*Hα-helixtrans-62.4-42.3176.700000112.1L41 M42 C49L41-A45 WeakPolarHBondContact O-CB 3.44Å; L41-A45 PolarHBondContact O-N 3.16Å; M42-A45 PolarHBondContact O-N 2.75Å; A45-C49 WeakPolarHBondContact O-CB 3.21Å; A45-C49 PolarHBondContact O-N 3.15Å
46L55.5Low49.4Very low104 Ų104110.1 Ų110.155%0.54558%0.58SS.*Hα-helixtrans-68.7-37.4175-71.4170000112.4M42 L43 L44 C49 K50M42-L46 WeakPolarHBondContact O-CB 3.37Å; M42-L46 WeakPolarHBondContact O-CG 3.42Å; M42-L46 PolarHBondContact O-N 3.47Å; L43-L46 PolarHBondContact O-N 3.43Å; L44-L46 PolarHBondContact O-N 3.03Å; L46-C49 PolarHBondContact O-N 2.85Å; L46-K50 WeakPolarHBondContact O-CB 3.26Å; L46-K50 PolarHBondContact O-N 3.3Å
47F55.5Low48.9Very low149 Ų149116 Ų11665%0.65460%0.604SS**Hα-helixtrans-68.6-44.4177-155.8-89.5000111.5L43 L44 K50 S51L43-F47 WeakPolarHBondContact O-CB 3.48Å; L43-F47 PolarHBondContact O-N 3.48Å; L44-F47 PolarHBondContact O-N 2.93Å; F47-K50 PolarHBondContact O-N 2.89Å; F47-S51 WeakPolarHBondContact O-CB 3.25Å; F47-S51 PolarHBondContact O-N 3.3Å
48L56.1Low48.1Very low73 Ų73121.4 Ų121.438%0.38263%0.625SS.*Hα-helixtrans-65-38.9174.1-69.2171.9000111.3L44 S51 N52L44-L48 HydrophobicContact CD2-CD1 3.78Å; L44-L48 HydrophobicContact CG-CD1 4.03Å; L44-L48 HydrophobicContact CG-CG 4.3Å; L44-L48 VanDerWaalsContact O-CB 3.25Å; L44-L48 WeakPolarHBondContact O-CB 3.11Å; L44-L48 WeakPolarHBondContact O-CG 3.16Å; L44-L48 PolarHBondContact O-N 3.46Å; L48-S51 PolarHBondContact O-N 3.04Å; L48-N52 VanDerWaalsContact O-CB 3.26Å; L48-N52 WeakPolarHBondContact O-CB 3.39Å; L48-N52 PolarHBondContact O-N 3.48Å; L48-N52 PolarHBondContact O-ND2 2.91Å
49C49.9Very low47.3Very low97 Ų97126.6 Ų126.666%0.65565%0.651SS**Hα-helixtrans-68.1-35.8176.8-163.70000112.3A45 L46A45-C49 WeakPolarHBondContact O-CB 3.21Å; A45-C49 PolarHBondContact O-N 3.15Å; L46-C49 PolarHBondContact O-N 2.85Å
50K51.9Low46.5Very low180 Ų180134.5 Ų134.578%0.78367%0.674SS**Hα-helixtrans-75.1-35.4173.4-83.4179.5173.7177.20113.3L46 F47L46-K50 WeakPolarHBondContact O-CB 3.26Å; L46-K50 PolarHBondContact O-N 3.3Å; F47-K50 PolarHBondContact O-N 2.89Å
51S49.9Very low45.6Very low70 Ų70134.6 Ų134.649%0.4968%0.682SS.*Hα-helixtrans-83-28.7-175.2-157.80000113.5F47 L48 R53F47-S51 WeakPolarHBondContact O-CB 3.25Å; F47-S51 PolarHBondContact O-N 3.3Å; L48-S51 PolarHBondContact O-N 3.04Å; S51-R53 VanDerWaalsContact C-N 3.3Å; S51-R53 PolarHBondContact O-N 3.45Å
52N37.4Very low44.7Very low112 Ų112133.6 Ų133.660%0.59969%0.691SS**THydrogen-bonded Turntrans-91.224.6-176.4-66.5-31.8000114.3L48 L54L48-N52 VanDerWaalsContact O-CB 3.26Å; L48-N52 WeakPolarHBondContact O-CB 3.39Å; L48-N52 PolarHBondContact O-N 3.48Å; L48-N52 PolarHBondContact O-ND2 2.91Å; N52-L54 PolarHBondContact O-N 2.84Å; N52-L54 VanDerWaalsContact O-N 3.17Å
53R42Very low43.8Very low236 Ų236134.5 Ų134.589%0.89170%0.699SS**THydrogen-bonded Turntrans-702.6163.4-135.6-178-146.1-126.94.9112.9S51S51-R53 VanDerWaalsContact C-N 3.3Å; S51-R53 PolarHBondContact O-N 3.45Å
54L35.5Very low42.8Very low139 Ų139140.5 Ų140.573%0.72872%0.715SS**SBendtrans-97.9104.2168.9-63.7174.8000108.6N52 M56N52-L54 PolarHBondContact O-N 2.84Å; N52-L54 VanDerWaalsContact O-N 3.17Å; L54-M56 PolarHBondContact O-N 3.36Å
55A30.1Very low41.5Very low94 Ų94138.9 Ų138.978%0.77772%0.723SS**  trans-47.6122.9174.400000111.2
56M33.4Very low40.4Very low183 Ų183146.7 Ų146.790%0.90175%0.745SS**  trans-126.2122.3170.9-75.1-88.9100.100109.3L54L54-M56 PolarHBondContact O-N 3.36Å
57K37.9Very low39.5Very low189 Ų189148.2 Ų148.282%0.82275%0.754SS**  trans-63.9139.6-169.3-160172.2179.51800111.6D59K57-D59 PolarHBondContact O-N 3.24Å
58E37.1Very low38.6Very low191 Ų191149.3 Ų149.389%0.89376%0.763SS**  trans-67.3108.1173.6-172.9169.2-158.200109.6
59D36.7Very low38.1Very low140 Ų140151.7 Ų151.775%0.74978%0.781SS**  trans-146.4139.9165.6-97.5-41.4000111.2K57K57-D59 PolarHBondContact O-N 3.24Å
60R39.1Very low37.4Very low229 Ų229152 Ų15286%0.86478%0.775SS**PPolyproline II helixtrans-62.5152.7-156.8-68.9-177.3-77.3-156.4-4.3116.2
61P36.5Very low37Very low131 Ų131146.6 Ų146.685%0.85176%0.76SS**PPolyproline II helixtrans-85.8130.6-176.234.5-31.5000111.9
62A37.5Very low36.6Very low98 Ų98150.9 Ų150.981%0.8177%0.77SS**PPolyproline II helixtrans-104118.9164.700000109.5
63N33.2Very low37Very low154 Ų154147.7 Ų147.782%0.82476%0.764SS**  trans11.9107.5155.6-80.5-25.5000117.4
64Y32.5Very low37.3Very low240 Ų240143 Ų14394%0.94175%0.75SS**  trans-153.4122.2136.4-107.4-80.6000108.9
65G29.3Very low38.2Very low67 Ų67143.7 Ų143.769%0.69175%0.747SS**  trans-72.7135.2-172.700000112.4
66Y32.5Very low39.7Very low205 Ų205144 Ų14480%0.80474%0.735SS**  trans-146.6132.2151.2-109.3-86.3000109.3
67N36.3Very low40.8Very low136 Ų136140.1 Ų140.173%0.72772%0.717SS**  trans-63.4136.2-163.4-72.5-63.4000114.3T69N67-T69 VanDerWaalsContact C-N 3.27Å; N67-T69 PolarHBondContact O-N 2.98Å; N67-T69 PolarHBondContact O-OG1 2.78Å
68M36.3Very low41.7Very low172 Ų172139.5 Ų139.585%0.84771%0.71SS**SBendtrans50-22.4149.5-141.2172.7-68.700122.2
69T44.9Very low43.1Very low123 Ų123136.8 Ų136.876%0.75570%0.695SS**SBendtrans-93.1-22.9-174.6-80000113.6N67N67-T69 VanDerWaalsContact C-N 3.27Å; N67-T69 PolarHBondContact O-N 2.98Å; N67-T69 PolarHBondContact O-OG1 2.78Å
70L35.8Very low44Very low102 Ų102134.8 Ų134.853%0.53468%0.683SS.*Hα-helixtrans-78.2-24-176.8-83.3148.4000113.5F72 G73 F74L70-F72 VanDerWaalsContact C-N 3.32Å; L70-F72 PolarHBondContact O-N 3.17Å; L70-G73 PolarHBondContact O-N 3.48Å; L70-F74 HydrophobicContact CB-CD2 4.48Å; L70-F74 HydrophobicContact CD2-CE2 4.14Å; L70-F74 VanDerWaalsContact O-CD2 3.24Å; L70-F74 WeakPolarHBondContact O-CD2 3.13Å; L70-F74 PolarHBondContact O-N 3.35Å; L70-F74 VanDerWaalsContact O-N 3.09Å
71S43.7Very low45Very low67 Ų67133.6 Ų133.647%0.46968%0.679SS.*Hα-helixtrans-68-30.6-178.274.70000113.2K75S71-K75 WeakPolarHBondContact O-CG 3.45Å; S71-K75 PolarHBondContact O-N 3.28Å
72F40.3Very low46.2Very low161 Ų161132 Ų13271%0.70666%0.663SS**Hα-helixtrans-73.7-42175.1-97.3-90.4000112.1L70 F74 K75 L76L70-F72 VanDerWaalsContact C-N 3.32Å; L70-F72 PolarHBondContact O-N 3.17Å; F72-F74 PolarHBondContact O-N 2.94Å; F72-K75 PolarHBondContact O-N 3.33Å; F72-L76 PolarHBondContact O-N 3.09Å
73G45.7Very low47.4Very low44 Ų44130.8 Ų130.845%0.45464%0.643SS.*Hα-helixtrans-60.1-44.6176.100000112L70 L76 L77L70-G73 PolarHBondContact O-N 3.48Å; G73-L76 PolarHBondContact O-N 2.93Å; G73-L77 VanDerWaalsContact O-CB 3.31Å; G73-L77 WeakPolarHBondContact O-CB 3.31Å; G73-L77 PolarHBondContact O-N 3.43Å
74F49.6Very low48.7Very low139 Ų139125.4 Ų125.461%0.6162%0.619SS**Hα-helixtrans-66.1-37.6176.4-85-74.3000113.3L70 F72 R78L70-F74 HydrophobicContact CB-CD2 4.48Å; L70-F74 HydrophobicContact CD2-CE2 4.14Å; L70-F74 VanDerWaalsContact O-CD2 3.24Å; L70-F74 WeakPolarHBondContact O-CD2 3.13Å; L70-F74 PolarHBondContact O-N 3.35Å; L70-F74 VanDerWaalsContact O-N 3.09Å; F72-F74 PolarHBondContact O-N 2.94Å; F74-R78 VanDerWaalsContact O-CB 3.25Å; F74-R78 WeakPolarHBondContact O-CB 3.24Å; F74-R78 PolarHBondContact O-N 3.3Å
75K54.7Low49.7Very low152 Ų152117.2 Ų117.266%0.66160%0.601SS**Hα-helixtrans-67.1-41.8175.5-81.9-179.7179178.40112.4S71 F72 R78 F79S71-K75 WeakPolarHBondContact O-CG 3.45Å; S71-K75 PolarHBondContact O-N 3.28Å; F72-K75 PolarHBondContact O-N 3.33Å; K75-R78 PolarHBondContact O-N 3.43Å; K75-F79 WeakPolarHBondContact O-CB 3.24Å; K75-F79 PolarHBondContact O-N 3.38Å
76L59.8Low50.8Low101 Ų101118.4 Ų118.453%0.52960%0.599SS.*Hα-helixtrans-67-42.8177.4-159.976.5000110.8F72 G73 R78 F79 M80F72-L76 PolarHBondContact O-N 3.09Å; G73-L76 PolarHBondContact O-N 2.93Å; L76-R78 VanDerWaalsContact C-N 3.35Å; L76-R78 PolarHBondContact O-N 3.29Å; L76-F79 PolarHBondContact O-N 2.96Å; L76-M80 VanDerWaalsContact O-CG 3.24Å; L76-M80 WeakPolarHBondContact O-CG 3.29Å; L76-M80 PolarHBondContact O-N 3.45Å
77L57.4Low51.5Low101 Ų101116.1 Ų116.153%0.52959%0.594SS.*Hα-helixtrans-63.1-41.1176.3-152.881.2000111.8G73 M80 W81G73-L77 VanDerWaalsContact O-CB 3.31Å; G73-L77 WeakPolarHBondContact O-CB 3.31Å; G73-L77 PolarHBondContact O-N 3.43Å; L77-M80 PolarHBondContact O-N 3.5Å; L77-W81 PolarHBondContact O-N 3.15Å
78R57.1Low52Low176 Ų176112.5 Ų112.566%0.66458%0.577SS**Hα-helixtrans-67.5-41.2175.9-176.8152.9-180141.8-3.7112.3F74 K75 L76 M80 W81 D82F74-R78 VanDerWaalsContact O-CB 3.25Å; F74-R78 WeakPolarHBondContact O-CB 3.24Å; F74-R78 PolarHBondContact O-N 3.3Å; K75-R78 PolarHBondContact O-N 3.43Å; L76-R78 VanDerWaalsContact C-N 3.35Å; L76-R78 PolarHBondContact O-N 3.29Å; R78-M80 VanDerWaalsContact C-N 3.3Å; R78-M80 PolarHBondContact O-N 2.97Å; R78-W81 PolarHBondContact O-N 3.19Å; R78-D82 WeakPolarHBondContact CG-OD2 3.31Å; R78-D82 IonicContact NE-OD2 3.65Å; R78-D82 WeakPolarHBondContact O-CB 3.47Å; R78-D82 PolarHBondContact O-N 2.96Å
79F65.6Low52.3Low134 Ų134110.6 Ų110.659%0.58857%0.57SS**Hα-helixtrans-60-41.7172.3-177.5-93000111.6K75 L76 W81 N83K75-F79 WeakPolarHBondContact O-CB 3.24Å; K75-F79 PolarHBondContact O-N 3.38Å; L76-F79 PolarHBondContact O-N 2.96Å; F79-W81 VanDerWaalsContact C-N 3.33Å; F79-N83 WeakPolarHBondContact CD2-ND2 3.43Å; F79-N83 VanDerWaalsContact CE2-ND2 3.32Å; F79-N83 WeakPolarHBondContact CE2-ND2 3.44Å; F79-N83 VanDerWaalsContact CZ-ND2 3.34Å; F79-N83 WeakPolarHBondContact CZ-ND2 3.25Å; F79-N83 WeakPolarHBondContact O-CB 3.25Å; F79-N83 PolarHBondContact O-N 3.11Å; F79-N83 PolarHBondContact O-ND2 2.81Å
80M55.6Low52.2Low98 Ų98109.1 Ų109.148%0.48356%0.563SS.*Hα-helixtrans-65-36.9175.9-70.7175.372.400112.1L76 L77 R78 A84L76-M80 VanDerWaalsContact O-CG 3.24Å; L76-M80 WeakPolarHBondContact O-CG 3.29Å; L76-M80 PolarHBondContact O-N 3.45Å; L77-M80 PolarHBondContact O-N 3.5Å; R78-M80 VanDerWaalsContact C-N 3.3Å; R78-M80 PolarHBondContact O-N 2.97Å; M80-A84 WeakPolarHBondContact O-CB 3.41Å; M80-A84 PolarHBondContact O-N 2.9Å
81W60.2Low52.3Low205 Ų205108.8 Ų108.878%0.77756%0.555SS**Hα-helixtrans-71.4-45.7177.1-162.5-78.1000112.4L77 R78 F79 N83 A84L77-W81 PolarHBondContact O-N 3.15Å; R78-W81 PolarHBondContact O-N 3.19Å; F79-W81 VanDerWaalsContact C-N 3.33Å; W81-N83 PolarHBondContact O-N 3.05Å; W81-A84 VanDerWaalsContact O-CB 3.25Å; W81-A84 WeakPolarHBondContact O-CB 3.46Å; W81-A84 PolarHBondContact O-N 3.03Å
82D63.2Low52.1Low98 Ų98111.7 Ų111.752%0.52457%0.566SS.*Hα-helixtrans-66.8-27.6-179.3-66.1-18.4000111.2R78R78-D82 WeakPolarHBondContact CG-OD2 3.31Å; R78-D82 IonicContact NE-OD2 3.65Å; R78-D82 WeakPolarHBondContact O-CB 3.47Å; R78-D82 PolarHBondContact O-N 2.96Å
83N61Low52.2Low71 Ų71114 Ų11438%0.3858%0.575SS.*THydrogen-bonded Turntrans-96.2-0.7172.8-66.9-77.4000114.1F79 W81 A85 S86 F87F79-N83 WeakPolarHBondContact CD2-ND2 3.43Å; F79-N83 VanDerWaalsContact CE2-ND2 3.32Å; F79-N83 WeakPolarHBondContact CE2-ND2 3.44Å; F79-N83 VanDerWaalsContact CZ-ND2 3.34Å; F79-N83 WeakPolarHBondContact CZ-ND2 3.25Å; F79-N83 WeakPolarHBondContact O-CB 3.25Å; F79-N83 PolarHBondContact O-N 3.11Å; F79-N83 PolarHBondContact O-ND2 2.81Å; W81-N83 PolarHBondContact O-N 3.05Å; N83-A85 PolarHBondContact O-N 2.91Å; N83-S86 PolarHBondContact O-N 3.34Å; N83-F87 PolarHBondContact O-N 3.47Å
84A61.2Low52.2Low41 Ų41116.5 Ų116.534%0.33958%0.575SS.*Hα-helixtrans-65.4-29.2-179.500000112.2M80 W81 F87 T88M80-A84 WeakPolarHBondContact O-CB 3.41Å; M80-A84 PolarHBondContact O-N 2.9Å; W81-A84 VanDerWaalsContact O-CB 3.25Å; W81-A84 WeakPolarHBondContact O-CB 3.46Å; W81-A84 PolarHBondContact O-N 3.03Å; A84-F87 PolarHBondContact O-N 2.91Å; A84-T88 WeakPolarHBondContact O-CB 3.34Å; A84-T88 VanDerWaalsContact O-CG2 3.26Å; A84-T88 WeakPolarHBondContact O-CG2 3.29Å; A84-T88 PolarHBondContact O-N 2.89Å; A84-T88 PolarHBondContact O-OG1 3.27Å
85A54.3Low51.6Low68 Ų68114.9 Ų114.956%0.56257%0.573SS**Hα-helixtrans-67.5-44.4175.700000111.9N83 F87 T88 D89N83-A85 PolarHBondContact O-N 2.91Å; A85-F87 VanDerWaalsContact C-N 3.27Å; A85-F87 PolarHBondContact O-N 3.45Å; A85-T88 WeakPolarHBondContact CA-OG1 3.35Å; A85-T88 PolarHBondContact O-N 3.19Å; A85-T88 PolarHBondContact O-OG1 3.21Å; A85-D89 PolarHBondContact O-N 3.01Å; A85-D89 VanDerWaalsContact O-N 3.12Å
86S51.4Low50.7Low92 Ų92117 Ų11764%0.64359%0.585SS**Hα-helixtrans-69.5-25.3174.1-67.70000112.9N83N83-S86 PolarHBondContact O-N 3.34Å
87F47Very low49.7Very low158 Ų158117.2 Ų117.269%0.69358%0.583SS**Hα-helixtrans-77.8-23.6173-158.2-95.4000112.8N83 A84 A85N83-F87 PolarHBondContact O-N 3.47Å; A84-F87 PolarHBondContact O-N 2.91Å; A85-F87 VanDerWaalsContact C-N 3.27Å; A85-F87 PolarHBondContact O-N 3.45Å
88T46.7Very low48.6Very low60 Ų60118.5 Ų118.537%0.36859%0.587SS.*Hα-helixtrans-91.5-17.1179.647.10000113.6A84 A85 R91A84-T88 WeakPolarHBondContact O-CB 3.34Å; A84-T88 VanDerWaalsContact O-CG2 3.26Å; A84-T88 WeakPolarHBondContact O-CG2 3.29Å; A84-T88 PolarHBondContact O-N 2.89Å; A84-T88 PolarHBondContact O-OG1 3.27Å; A85-T88 WeakPolarHBondContact CA-OG1 3.35Å; A85-T88 PolarHBondContact O-N 3.19Å; A85-T88 PolarHBondContact O-OG1 3.21Å; T88-R91 WeakPolarHBondContact O-CA 3.25Å; T88-R91 WeakPolarHBondContact O-CB 3.4Å; T88-R91 PolarHBondContact O-N 3.35Å
89D43.9Very low47.2Very low132 Ų132115.6 Ų115.671%0.70659%0.593SS**Hα-helixtrans-73.2-26.7177.9-158.918000113A85 R91A85-D89 PolarHBondContact O-N 3.01Å; A85-D89 VanDerWaalsContact O-N 3.12Å; D89-R91 PolarHBondContact O-N 2.93Å
90C42.4Very low45.4Very low91 Ų91114.8 Ų114.862%0.61560%0.595SS**THydrogen-bonded Turntrans-72.2-14.1165.8-69.10000113.5Q94C90-Q94 PolarHBondContact O-OE1 3Å
91R37.9Very low44.3Very low95 Ų95116.3 Ų116.336%0.35860%0.604SS.*G310 helixtrans-82.7-21.3-165.7-155.5170.1-170.9144.34114.2T88 D89 K93 Q94T88-R91 WeakPolarHBondContact O-CA 3.25Å; T88-R91 WeakPolarHBondContact O-CB 3.4Å; T88-R91 PolarHBondContact O-N 3.35Å; D89-R91 PolarHBondContact O-N 2.93Å; R91-K93 VanDerWaalsContact C-N 3.29Å; R91-K93 PolarHBondContact O-N 3.47Å; R91-Q94 PolarHBondContact O-N 2.98Å
92N39.4Very low42.8Very low129 Ų129114.2 Ų114.269%0.6961%0.607SS**G310 helixtrans-79.8-7.8-176.3-73-24.4000114.5
93K43.1Very low41Very low209 Ų209115.2 Ų115.291%0.90962%0.616SS**G310 helixtrans-96.4-5.1169.6-68.8-177.3-179.9176.30113.6R91R91-K93 VanDerWaalsContact C-N 3.29Å; R91-K93 PolarHBondContact O-N 3.47Å
94Q44.4Very low39.6Very low96 Ų96114.9 Ų114.945%0.44962%0.624SS.*  trans-106.7-1-167.7-68.3178.4-42.800114.8C90 R91 Q96 E97C90-Q94 PolarHBondContact O-OE1 3Å; R91-Q94 PolarHBondContact O-N 2.98Å; Q94-Q96 PolarHBondContact O-N 3.5Å; Q94-E97 PolarHBondContact O-N 2.8Å
95N37.5Very low38.3Very low106 Ų106118.4 Ų118.457%0.56765%0.646SS**THydrogen-bonded Turntrans-71.57.4-171.8-76.2-21.4000116.2
96Q36.3Very low37.5Very low195 Ų195119.6 Ų119.691%0.91165%0.65SS**THydrogen-bonded Turntrans-109.3-4.3168.8-82.4178.6-19.700113.4Q94Q94-Q96 PolarHBondContact O-N 3.5Å
97E38.1Very low37.3Very low107 Ų107118.7 Ų118.750%0.564%0.644SS.*  trans-105.2-2.9-175.2-66.8-175.6158.100114.6Q94 S99 L100 L101Q94-E97 PolarHBondContact O-N 2.8Å; E97-S99 PolarHBondContact O-N 2.98Å; E97-L100 WeakPolarHBondContact O-CA 3.38Å; E97-L100 WeakPolarHBondContact O-CB 3.34Å; E97-L100 PolarHBondContact O-N 2.97Å; E97-L101 PolarHBondContact O-N 3.05Å
98E35Very low37.3Very low127 Ų127115.5 Ų115.559%0.59363%0.634SS**THydrogen-bonded Turntrans-62.5-13.3-178-70.4-163.8151.700114
99S26.2Very low37.5Very low115 Ų115116 Ų11680%0.80464%0.637SS**THydrogen-bonded Turntrans-88.1-14.9170.3-61.10000114.3E97E97-S99 PolarHBondContact O-N 2.98Å
100L29.6Very low37.8Very low118 Ų118112.7 Ų112.762%0.61862%0.624SS**THydrogen-bonded Turntrans-91.8-26.7174.8-93.9147.3000112.5E97 L102 V103E97-L100 WeakPolarHBondContact O-CA 3.38Å; E97-L100 WeakPolarHBondContact O-CB 3.34Å; E97-L100 PolarHBondContact O-N 2.97Å; L100-L102 PolarHBondContact O-N 2.97Å; L100-L102 VanDerWaalsContact O-N 3.15Å; L100-V103 WeakPolarHBondContact O-CB 3.32Å; L100-V103 PolarHBondContact O-N 3Å
101L32.1Very low38.4Very low129 Ų129111.2 Ų111.268%0.67561%0.609SS**THydrogen-bonded Turntrans-64.6-20.1-173.9-144.988.3000114.6E97 V103E97-L101 PolarHBondContact O-N 3.05Å; L101-V103 VanDerWaalsContact C-N 3.27Å; L101-V103 PolarHBondContact O-N 3.06Å
102L27.8Very low39.2Very low162 Ų162109 Ų10985%0.84861%0.606SS**THydrogen-bonded Turntrans-77-9.6173.5-97.8149.6000113.5L100L100-L102 PolarHBondContact O-N 2.97Å; L100-L102 VanDerWaalsContact O-N 3.15Å
103V26.8Very low39.6Very low118 Ų118110 Ų11072%0.71560%0.604SS**THydrogen-bonded Turntrans-101.5-14.5-179.5-177.80000112.3L100 L101 S105L100-V103 WeakPolarHBondContact O-CB 3.32Å; L100-V103 PolarHBondContact O-N 3Å; L101-V103 VanDerWaalsContact C-N 3.27Å; L101-V103 PolarHBondContact O-N 3.06Å; V103-S105 PolarHBondContact O-N 3.18Å
104A30.5Very low39.7Very low65 Ų65101.5 Ų101.554%0.53757%0.57SS.*  trans-89.38.1-170.500000116.2S106A104-S106 PolarHBondContact O-N 2.93Å; A104-S106 VanDerWaalsContact O-N 3.11Å
105S33.6Very low39.4Very low114 Ų114105.7 Ų105.780%0.79759%0.588SS**  trans-81.827-179.2-170.50000114.1V103V103-S105 PolarHBondContact O-N 3.18Å
106S37.3Very low39.5Very low93 Ų93104.8 Ų104.865%0.6559%0.588SS**  trans-13675.1173-169.90000108A104A104-S106 PolarHBondContact O-N 2.93Å; A104-S106 VanDerWaalsContact O-N 3.11Å
107S47.4Very low39.3Very low73 Ų73103 Ų10351%0.5158%0.582SS.*  trans-86.5113.7169.8440000108
108N46.9Very low39.1Very low91 Ų91102.1 Ų102.149%0.48759%0.594SS.*  trans-70144171.6-38.9-68.2000108D134N108-D134 WeakPolarHBondContact CA-OD2 3.25Å; N108-D134 WeakPolarHBondContact CB-OD2 3.48Å; N108-D134 PolarHBondContact N-OD2 3.2Å; N108-D134 PolarHBondContact ND2-OD2 3.42Å; N108-D134 VanDerWaalsContact O-CG 3.25Å
109V51.7Low39.5Very low72 Ų7297.7 Ų97.744%0.43658%0.582SS.*EExtended strand (participates in β ladder)trans-124.2111.1-177.9-1800000107.4I111 V131 F133V109-I111 PolarHBondContact O-N 3.33Å; V109-V131 HydrophobicContact CG1-CG1 3.26Å; V109-F133 HydrophobicContact CG1-CD1 4.41Å; V109-F133 HydrophobicContact CG1-CE1 4.46Å; V109-F133 HydrophobicContact CG2-CD1 4.33Å
110S50.7Low40.8Very low62 Ų6299.7 Ų99.743%0.43458%0.579SS.*EExtended strand (participates in β ladder)trans-84.3114.5176-65.10000109.3V112 H132S110-V112 PolarHBondContact O-N 3.13Å; S110-H132 PolarHBondContact N-O 2.81Å; S110-H132 PolarHBondContact O-N 3.07Å
111I54.8Low42.6Very low59 Ų5994.4 Ų94.430%0.30355%0.551SS.*EExtended strand (participates in β ladder)trans-79.4111173.4-61.6160.7000108.2V109 K113 V129 V165V109-I111 PolarHBondContact O-N 3.33Å; I111-K113 PolarHBondContact O-N 2.82Å; I111-V129 HydrophobicContact CG2-CG1 3.55Å; I111-V165 HydrophobicContact CD1-CG1 3.18Å; I111-V165 HydrophobicContact CG1-CG1 3.55Å; I111-V165 HydrophobicContact CG2-CG1 4.18Å
112V54.8Low44.9Very low48 Ų4892.1 Ų92.129%0.29154%0.537SS..EExtended strand (participates in β ladder)trans-94.1100.7173.4-170.40000107.4S110 P114 G130 H132 F150S110-V112 PolarHBondContact O-N 3.13Å; V112-P114 VanDerWaalsContact O-CD 3.25Å; V112-P114 WeakPolarHBondContact O-CD 3.35Å; V112-P114 VanDerWaalsContact O-N 3.14Å; V112-G130 CarbonylContact C-O 3.52Å; V112-G130 PolarHBondContact N-O 3.07Å; V112-G130 PolarHBondContact O-N 3.37Å; V112-H132 HydrophobicContact CG2-CB 4.04Å; V112-F150 HydrophobicContact CB-CB 4.2Å; V112-F150 HydrophobicContact CB-CG 4.36Å; V112-F150 HydrophobicContact CG1-CB 3.69Å; V112-F150 HydrophobicContact CG1-CG 4.38Å; V112-F150 HydrophobicContact CG2-CD2 4.47Å
113K47.7Very low47.5Very low150 Ų15087 Ų8765%0.65251%0.508SS*.PPolyproline II helixtrans-59.7117.6173.6-74.8-178.1178.2175.40107.9I111 F115 E167I111-K113 PolarHBondContact O-N 2.82Å; K113-F115 PolarHBondContact O-N 3.27Å; K113-F115 VanDerWaalsContact O-N 3.13Å; K113-E167 IonicContact NZ-OE1 3.73Å; K113-E167 PolarHBondContact NZ-OE1 2.92Å
114P44.3Very low50.2Low31 Ų3187 Ų8720%0.20150%0.499CS..PPolyproline II helixtrans-67.2119.5175.824.8-28.1000108.2V112 P116 W128V112-P114 VanDerWaalsContact O-CD 3.25Å; V112-P114 WeakPolarHBondContact O-CD 3.35Å; V112-P114 VanDerWaalsContact O-N 3.14Å; P114-P116 CarbonylContact O-C 3.54Å; P114-W128 VanDerWaalsContact CG-O 3.31Å; P114-W128 WeakPolarHBondContact CG-O 3.34Å
115F38.9Very low52.5Low184 Ų18488.6 Ų88.681%0.80750%0.504SS*.SBendtrans-66.2129.4157.1-127.9-97.9000106.7K113K113-F115 PolarHBondContact O-N 3.27Å; K113-F115 VanDerWaalsContact O-N 3.13Å
116P39.4Very low54.7Low88 Ų8884.7 Ų84.757%0.57148%0.481SS*.SBendcis-95.3146.18.834.6-25.9000113.1P114 A118 G119P114-P116 CarbonylContact O-C 3.54Å; P116-A118 PolarHBondContact O-N 2.87Å; P116-G119 PolarHBondContact O-N 2.84Å; P116-G119 VanDerWaalsContact O-N 3.07Å
117I32.6Very low56.5Low156 Ų15685.3 Ų85.380%0.848%0.476SS*.THydrogen-bonded Turntrans-33.9103.7169.3-59.4155.7000110.1
118A32.6Very low58.2Low89 Ų8983.6 Ų83.674%0.73646%0.458SS*.THydrogen-bonded Turntrans60.358.3-178.200000115.7P116P116-A118 PolarHBondContact O-N 2.87Å
119G44.9Very low59.7Low34 Ų3480.1 Ų80.135%0.35144%0.441SS..  trans-120.9133.4175.500000113.4P116P116-G119 PolarHBondContact O-N 2.84Å; P116-G119 VanDerWaalsContact O-N 3.07Å
120E53Low61.3Low157 Ų15776.7 Ų76.773%0.73442%0.42SS*.  trans-50.6139.5176.4-67.6176.7142.700112.7
121V67.5Low62.9Low7 Ų774 Ų744%0.04240%0.401CS..BIsolated β-bridgetrans-80141.5165.3-62.80000109.2F123 K124 W128 Y149V121-F123 HydrophobicContact CB-CD1 3.7Å; V121-F123 HydrophobicContact CB-CE1 3.38Å; V121-F123 HydrophobicContact CB-CG 4.42Å; V121-F123 HydrophobicContact CB-CZ 3.83Å; V121-F123 HydrophobicContact CG1-CE1 3.81Å; V121-F123 HydrophobicContact CG1-CZ 4.12Å; V121-F123 HydrophobicContact CG2-CD1 3.75Å; V121-F123 HydrophobicContact CG2-CD2 4Å; V121-F123 HydrophobicContact CG2-CE1 3.43Å; V121-F123 VanDerWaalsContact CG2-CE1 3.43Å; V121-F123 HydrophobicContact CG2-CE2 3.66Å; V121-F123 HydrophobicContact CG2-CG 4.03Å; V121-F123 HydrophobicContact CG2-CZ 3.37Å; V121-F123 PolarHBondContact O-N 2.81Å; V121-K124 HydrophobicContact CG2-CB 4.44Å; V121-K124 WeakPolarHBondContact CG2-O 3.36Å; V121-K124 PolarHBondContact O-N 2.94Å; V121-K124 VanDerWaalsContact O-O 3.07Å; V121-W128 HydrophobicContact CG1-CB 3.8Å; V121-W128 HydrophobicContact CG1-CG 4.15Å; V121-W128 HydrophobicContact CG2-CB 4.31Å; V121-W128 HydrophobicContact CG2-CD2 4.37Å; V121-W128 HydrophobicContact CG2-CG 3.72Å; V121-Y149 WeakPolarHBondContact CA-OH 2.96Å; V121-Y149 HydrophobicContact CB-CE1 4.3Å; V121-Y149 HydrophobicContact CG1-CE1 3.9Å
122H80.6Confident64.3Low81 Ų8173.7 Ų73.738%0.37540%0.398SS..THydrogen-bonded Turntrans-63.1-28.9-174.874.5-83.4000112.2V144 D145 H147 Y149H122-V144 PolarHBondContact CE1-O 2.97Å; H122-D145 IonicContact NE2-OD2 3.3Å; H122-H147 AromaticContact CD2-CD2 3.82Å; H122-H147 AromaticContact CE1-CD2 3.58Å; H122-H147 AromaticContact CE1-CG 3.88Å; H122-H147 AromaticContact CG-CD2 3.75Å; H122-H147 AromaticContact ND1-CD2 3.58Å; H122-H147 AromaticContact ND1-CG 3.7Å; H122-H147 AromaticContact NE2-CD2 3.76Å; H122-Y149 AromaticContact CE1-CE2 3.98Å; H122-Y149 PolarHBondContact N-OH 3.3Å; H122-Y149 AromaticContact ND1-CE2 3.81Å; H122-Y149 AromaticContact ND1-CZ 3.68Å; H122-Y149 PolarHBondContact ND1-OH 3.33Å
123F82.1Confident65.7Low55 Ų5573.4 Ų73.424%0.24139%0.393CS..THydrogen-bonded Turntrans-78.5-28.8-173.962.1-96.6000113.2V121 W128 V144 Y149 F159V121-F123 HydrophobicContact CB-CD1 3.7Å; V121-F123 HydrophobicContact CB-CE1 3.38Å; V121-F123 HydrophobicContact CB-CG 4.42Å; V121-F123 HydrophobicContact CB-CZ 3.83Å; V121-F123 HydrophobicContact CG1-CE1 3.81Å; V121-F123 HydrophobicContact CG1-CZ 4.12Å; V121-F123 HydrophobicContact CG2-CD1 3.75Å; V121-F123 HydrophobicContact CG2-CD2 4Å; V121-F123 HydrophobicContact CG2-CE1 3.43Å; V121-F123 VanDerWaalsContact CG2-CE1 3.43Å; V121-F123 HydrophobicContact CG2-CE2 3.66Å; V121-F123 HydrophobicContact CG2-CG 4.03Å; V121-F123 HydrophobicContact CG2-CZ 3.37Å; V121-F123 PolarHBondContact O-N 2.81Å; F123-W128 HydrophobicContact CE2-CD2 4.15Å; F123-W128 HydrophobicContact CE2-CE3 4.4Å; F123-W128 HydrophobicContact CE2-CH2 4.43Å; F123-W128 HydrophobicContact CE2-CZ2 4.19Å; F123-W128 HydrophobicContact CZ-CD2 4.17Å; F123-W128 HydrophobicContact CZ-CE3 4.41Å; F123-W128 HydrophobicContact CZ-CG 4.36Å; F123-V144 HydrophobicContact CB-CG1 3.85Å; F123-V144 HydrophobicContact CD1-CB 3.86Å; F123-V144 HydrophobicContact CD1-CG1 3.7Å; F123-V144 HydrophobicContact CD1-CG2 3.95Å; F123-V144 HydrophobicContact CE1-CB 4.31Å; F123-V144 HydrophobicContact CE1-CG1 4.46Å; F123-V144 HydrophobicContact CE1-CG2 3.9Å; F123-V144 HydrophobicContact CG-CG1 3.9Å; F123-Y149 HydrophobicContact CD1-CE2 4.47Å; F123-Y149 HydrophobicContact CE1-CE2 4.38Å; F123-F159 HydrophobicContact CE1-CD1 4.18Å; F123-F159 HydrophobicContact CE1-CD2 4.14Å; F123-F159 HydrophobicContact CE1-CE1 4.39Å; F123-F159 HydrophobicContact CE1-CE2 4.42Å; F123-F159 HydrophobicContact CE1-CG 4.05Å; F123-F159 HydrophobicContact CZ-CB 3.81Å; F123-F159 HydrophobicContact CZ-CD1 4.09Å; F123-F159 HydrophobicContact CZ-CD2 4.05Å; F123-F159 AromaticContact CZ-CG 3.7Å; F123-F159 HydrophobicContact CZ-CG 3.7Å
124K82.8Confident67.4Low118 Ų11869.6 Ų69.651%0.51338%0.379SS..BIsolated β-bridgetrans-153.6138.9-177.4-80-178.8-174.2-177.80112.1V121 W128V121-K124 HydrophobicContact CG2-CB 4.44Å; V121-K124 WeakPolarHBondContact CG2-O 3.36Å; V121-K124 PolarHBondContact O-N 2.94Å; V121-K124 VanDerWaalsContact O-O 3.07Å; K124-W128 HydrophobicContact CB-CZ2 3.79Å; K124-W128 HydrophobicContact CD-CH2 4.04Å; K124-W128 HydrophobicContact CD-CZ2 3.63Å; K124-W128 HydrophobicContact CG-CZ2 4.32Å; K124-W128 PolarHBondContact O-NE1 2.75Å
125P78.3Confident69.1Low99 Ų9971.8 Ų71.864%0.64339%0.39SS*.SBendtrans-64.1153.7175.828.1-35.2000112.3
126G80.4Confident71.5Confident32 Ų3266.6 Ų66.633%0.3338%0.375SS..SBendtrans101.7179.9177.600000114.3W128G126-W128 VanDerWaalsContact O-CD1 3.3Å
127I75.4Confident73.7Confident106 Ų10667.3 Ų67.354%0.54438%0.377SS..  trans-85.4130.4179.9-55.7175.8000109.3P162I127-P162 HydrophobicContact CB-CG 4.13Å; I127-P162 HydrophobicContact CG2-CG 3.61Å; I127-P162 VanDerWaalsContact O-CD 3.29Å; I127-P162 WeakPolarHBondContact O-CD 3.46Å
128W82.5Confident76.4Confident36 Ų3660.5 Ų60.514%0.13635%0.345CS..  trans-127.3152175.8-65.780.2000110.1P114 V121 F123 K124 G126 F159 V160P114-W128 VanDerWaalsContact CG-O 3.31Å; P114-W128 WeakPolarHBondContact CG-O 3.34Å; V121-W128 HydrophobicContact CG1-CB 3.8Å; V121-W128 HydrophobicContact CG1-CG 4.15Å; V121-W128 HydrophobicContact CG2-CB 4.31Å; V121-W128 HydrophobicContact CG2-CD2 4.37Å; V121-W128 HydrophobicContact CG2-CG 3.72Å; F123-W128 HydrophobicContact CE2-CD2 4.15Å; F123-W128 HydrophobicContact CE2-CE3 4.4Å; F123-W128 HydrophobicContact CE2-CH2 4.43Å; F123-W128 HydrophobicContact CE2-CZ2 4.19Å; F123-W128 HydrophobicContact CZ-CD2 4.17Å; F123-W128 HydrophobicContact CZ-CE3 4.41Å; F123-W128 HydrophobicContact CZ-CG 4.36Å; K124-W128 HydrophobicContact CB-CZ2 3.79Å; K124-W128 HydrophobicContact CD-CH2 4.04Å; K124-W128 HydrophobicContact CD-CZ2 3.63Å; K124-W128 HydrophobicContact CG-CZ2 4.32Å; K124-W128 PolarHBondContact O-NE1 2.75Å; G126-W128 VanDerWaalsContact O-CD1 3.3Å; W128-F159 HydrophobicContact CB-CD1 4.47Å; W128-F159 HydrophobicContact CD2-CB 4.48Å; W128-F159 HydrophobicContact CE3-CB 3.73Å; W128-F159 HydrophobicContact CZ3-CB 4.33Å; W128-V160 CarbonylContact C-O 3.48Å; W128-V160 WeakPolarHBondContact CA-O 3.49Å
129V78.9Confident79.1Confident19 Ų1964.5 Ų64.512%0.11535%0.346CS..EExtended strand (participates in β ladder)trans-118.1129.2177-177.80000107.9I111 F159 V160 P162 V165I111-V129 HydrophobicContact CG2-CG1 3.55Å; V129-F159 WeakPolarHBondContact O-CA 3.3Å; V129-V160 HydrophobicContact CB-CG2 4.3Å; V129-V160 PolarHBondContact N-O 3.26Å; V129-V160 PolarHBondContact O-N 3.22Å; V129-P162 HydrophobicContact CG2-CB 4.34Å; V129-P162 HydrophobicContact CG2-CG 3.94Å; V129-V165 HydrophobicContact CB-CG2 4.09Å; V129-V165 HydrophobicContact CG1-CG2 4.12Å; V129-V165 HydrophobicContact CG2-CG2 4.34Å
130G85.3Confident81.3Confident0 Ų064 Ų640%034%0.335CS..EExtended strand (participates in β ladder)trans-78.9129.6170.800000110.1V112 F150V112-G130 CarbonylContact C-O 3.52Å; V112-G130 PolarHBondContact N-O 3.07Å; V112-G130 PolarHBondContact O-N 3.37Å; G130-F150 VanDerWaalsContact CA-CE1 3.41Å
131V83.6Confident83.1Confident6 Ų659 Ų594%0.03631%0.313CS..EExtended strand (participates in β ladder)trans-118.9127.2-179.9178.50000108.7V109 F133 F150 G157 S158 V160V109-V131 HydrophobicContact CG1-CG1 3.26Å; V131-F133 HydrophobicContact CB-CZ 4.2Å; V131-F133 HydrophobicContact CG1-CD1 3.93Å; V131-F133 HydrophobicContact CG1-CE1 3.52Å; V131-F133 HydrophobicContact CG1-CE2 4.18Å; V131-F133 HydrophobicContact CG1-CG 4.42Å; V131-F133 HydrophobicContact CG1-CZ 3.65Å; V131-F150 WeakPolarHBondContact O-CZ 3.43Å; V131-G157 CarbonylContact O-C 3.59Å; V131-G157 VanDerWaalsContact O-CA 3.28Å; V131-G157 WeakPolarHBondContact O-CA 3.28Å; V131-S158 PolarHBondContact N-O 2.72Å; V131-S158 PolarHBondContact O-N 2.73Å; V131-V160 HydrophobicContact CG2-CG2 3.58Å
132H85.3Confident84Confident52 Ų5258.7 Ų58.724%0.24131%0.311CS..EExtended strand (participates in β ladder)trans-104.1114.9170.1-173.4-175000108.5S110 V112 F150 C152 Y156S110-H132 PolarHBondContact N-O 2.81Å; S110-H132 PolarHBondContact O-N 3.07Å; V112-H132 HydrophobicContact CG2-CB 4.04Å; H132-F150 HydrophobicContact CB-CE2 4.48Å; H132-C152 VanDerWaalsContact CD2-CB 3.43Å; H132-C152 WeakPolarHBondContact CD2-CB 3.13Å; H132-C152 VanDerWaalsContact NE2-CB 3.34Å; H132-C152 WeakPolarHBondContact NE2-CB 3.43Å; H132-Y156 WeakPolarHBondContact CA-O 3.32Å
133F82.9Confident84.4Confident42 Ų4256.1 Ų56.118%0.18430%0.303CS..EExtended strand (participates in β ladder)trans-87.2149176.1-56.5-72.7000110.7V109 V131 N135 V137 Y156V109-F133 HydrophobicContact CG1-CD1 4.41Å; V109-F133 HydrophobicContact CG1-CE1 4.46Å; V109-F133 HydrophobicContact CG2-CD1 4.33Å; V131-F133 HydrophobicContact CB-CZ 4.2Å; V131-F133 HydrophobicContact CG1-CD1 3.93Å; V131-F133 HydrophobicContact CG1-CE1 3.52Å; V131-F133 HydrophobicContact CG1-CE2 4.18Å; V131-F133 HydrophobicContact CG1-CG 4.42Å; V131-F133 HydrophobicContact CG1-CZ 3.65Å; F133-N135 VanDerWaalsContact CB-O 3.29Å; F133-N135 WeakPolarHBondContact CB-O 3.39Å; F133-N135 PolarHBondContact O-N 2.87Å; F133-V137 HydrophobicContact CB-CG2 3.78Å; F133-V137 HydrophobicContact CD1-CG2 3.85Å; F133-V137 HydrophobicContact CD2-CG2 3.94Å; F133-V137 HydrophobicContact CE1-CG2 4.44Å; F133-V137 HydrophobicContact CG-CG2 3.58Å; F133-Y156 VanDerWaalsContact CD2-O 3.24Å; F133-Y156 WeakPolarHBondContact CD2-O 3.32Å; F133-Y156 PolarHBondContact N-O 3.26Å; F133-Y156 WeakPolarHBondContact O-CD1 3.48Å
134D83.1Confident84.6Confident69 Ų6955 Ų5537%0.36930%0.3SS..SBendtrans-69.8-19.1171.2-70.3-13.1000113.4N108 Y156N108-D134 WeakPolarHBondContact CA-OD2 3.25Å; N108-D134 WeakPolarHBondContact CB-OD2 3.48Å; N108-D134 PolarHBondContact N-OD2 3.2Å; N108-D134 PolarHBondContact ND2-OD2 3.42Å; N108-D134 VanDerWaalsContact O-CG 3.25Å; D134-Y156 VanDerWaalsContact O-CE1 3.3Å; D134-Y156 WeakPolarHBondContact O-CE1 3.5Å
135N82Confident84.9Confident78 Ų7855.9 Ų55.942%0.41731%0.311SS..SBendtrans-122158.2-176.4-71.5-45.6000110.7F133 V137F133-N135 VanDerWaalsContact CB-O 3.29Å; F133-N135 WeakPolarHBondContact CB-O 3.39Å; F133-N135 PolarHBondContact O-N 2.87Å; N135-V137 HydrophobicContact CB-CG1 4.26Å; N135-V137 PolarHBondContact O-N 3.42Å
136P88.1Confident85.3Confident75 Ų7554.9 Ų54.949%0.48732%0.318SS..SBendtrans-74.652.2-177.831.7-36.5000113.5N155 Y156P136-N155 CarbonylContact C-O 3.39Å; P136-N155 WeakPolarHBondContact CA-O 3.28Å; P136-N155 HydrophobicContact CB-CB 4.27Å; P136-Y156 HydrophobicContact CB-CD2 4.09Å; P136-Y156 HydrophobicContact CB-CE2 3.56Å; P136-Y156 HydrophobicContact CG-CE2 4.35Å
137V86.8Confident85.5Confident103 Ų10358.4 Ų58.462%0.62433%0.326SS*.  trans-102.5-3.3-179.6-60.40000112.9F133 N135 N155F133-V137 HydrophobicContact CB-CG2 3.78Å; F133-V137 HydrophobicContact CD1-CG2 3.85Å; F133-V137 HydrophobicContact CD2-CG2 3.94Å; F133-V137 HydrophobicContact CE1-CG2 4.44Å; F133-V137 HydrophobicContact CG-CG2 3.58Å; N135-V137 HydrophobicContact CB-CG1 4.26Å; N135-V137 PolarHBondContact O-N 3.42Å; V137-N155 PolarHBondContact N-O 3.27Å
138G88.6Confident86.1Confident12 Ų1259.9 Ų59.912%0.12432%0.324CS..SBendtrans-74.5-179.5174.300000113.6N155 G157G138-N155 CarbonylContact C-O 3.51Å; G138-N155 WeakPolarHBondContact CA-O 3.34Å; G138-N155 PolarHBondContact N-O 3.31Å; G138-G157 CarbonylContact C-O 3.53Å; G138-G157 WeakPolarHBondContact CA-O 3.46Å
139K89.3Confident86.2Confident173 Ų17360.9 Ų60.975%0.75233%0.329SS*.SBendtrans-115.6-14.8-175.2-62.3-179.4179.9177.60113.5G157K139-G157 PolarHBondContact N-O 3.36Å
140N91.1Very high86.5Confident25 Ų2560.7 Ų60.713%0.13433%0.326CS..BIsolated β-bridgetrans-146-178.5-175.361.957.6000111G142 N155 Y156 G157 F159N140-G142 WeakPolarHBondContact OD1-CA 3.43Å; N140-G142 PolarHBondContact OD1-N 3.33Å; N140-N155 PolarHBondContact O-N 3.28Å; N140-Y156 PolarHBondContact O-N 3.29Å; N140-G157 PolarHBondContact N-O 2.76Å; N140-G157 WeakPolarHBondContact O-CA 3.22Å; N140-G157 PolarHBondContact O-N 2.84Å; N140-G157 VanDerWaalsContact OD1-CA 3.25Å; N140-G157 WeakPolarHBondContact OD1-CA 3.34Å; N140-G157 PolarHBondContact OD1-O 2.99Å; N140-F159 WeakPolarHBondContact ND2-CD2 3.24Å; N140-F159 VanDerWaalsContact ND2-CE2 3.28Å; N140-F159 WeakPolarHBondContact ND2-CE2 3.38Å
141N90.8Very high86.5Confident51 Ų5168.1 Ų68.127%0.27336%0.361SS..SBendtrans-110.329.1176.765.9-10.7000111.8S143 R148 C152N141-S143 VanDerWaalsContact C-N 3.31Å; N141-S143 PolarHBondContact O-N 2.98Å; N141-S143 PolarHBondContact OD1-N 3.12Å; N141-S143 PolarHBondContact OD1-OG 3.17Å; N141-R148 PolarHBondContact O-NH1 2.82Å; N141-C152 VanDerWaalsContact CA-SG 3.55Å
142G85.9Confident86.7Confident0 Ų068.5 Ų68.50%036%0.364CS..SBendtrans80.95.9-174.900000114.7N140 Y149 F150 C152N140-G142 WeakPolarHBondContact OD1-CA 3.43Å; N140-G142 PolarHBondContact OD1-N 3.33Å; G142-Y149 PolarHBondContact O-N 3.39Å; G142-F150 CarbonylContact C-O 3.52Å; G142-F150 VanDerWaalsContact CA-O 3.29Å; G142-F150 WeakPolarHBondContact CA-O 3.47Å; G142-F150 PolarHBondContact O-N 3.32Å; G142-F150 VanDerWaalsContact O-N 3.13Å; G142-C152 PolarHBondContact N-SG 3.13Å
143S88.5Confident86.9Confident28 Ų2869 Ų6920%0.19637%0.371CS..EExtended strand (participates in β ladder)trans-122.7153.3172.572.70000112.9N141 H147N141-S143 VanDerWaalsContact C-N 3.31Å; N141-S143 PolarHBondContact O-N 2.98Å; N141-S143 PolarHBondContact OD1-N 3.12Å; N141-S143 PolarHBondContact OD1-OG 3.17Å; S143-H147 CarbonylContact C-O 3.11Å; S143-H147 WeakPolarHBondContact CA-O 3.49Å; S143-H147 WeakPolarHBondContact CB-O 3.21Å
144V88.1Confident87.3Confident31 Ų3171.4 Ų71.419%0.18839%0.391CS..EExtended strand (participates in β ladder)trans-136.1131.6172.8-176.80000107.4H122 F123 G146 H147 Y149 F159H122-V144 PolarHBondContact CE1-O 2.97Å; F123-V144 HydrophobicContact CB-CG1 3.85Å; F123-V144 HydrophobicContact CD1-CB 3.86Å; F123-V144 HydrophobicContact CD1-CG1 3.7Å; F123-V144 HydrophobicContact CD1-CG2 3.95Å; F123-V144 HydrophobicContact CE1-CB 4.31Å; F123-V144 HydrophobicContact CE1-CG1 4.46Å; F123-V144 HydrophobicContact CE1-CG2 3.9Å; F123-V144 HydrophobicContact CG-CG1 3.9Å; V144-G146 PolarHBondContact O-N 3.07Å; V144-H147 PolarHBondContact N-O 2.99Å; V144-H147 WeakPolarHBondContact O-CA 3.14Å; V144-H147 WeakPolarHBondContact O-CB 3.39Å; V144-H147 PolarHBondContact O-N 3.4Å; V144-Y149 HydrophobicContact CB-CE2 4.49Å; V144-F159 HydrophobicContact CG2-CD2 3.79Å; V144-F159 HydrophobicContact CG2-CE2 3.31Å; V144-F159 HydrophobicContact CG2-CZ 4.06Å
145D87.3Confident87.6Confident137 Ų13772.3 Ų72.373%0.73340%0.396SS*.THydrogen-bonded Turntrans4538.9179.9-53.9-27.4000115.3H122 H147H122-D145 IonicContact NE2-OD2 3.3Å; D145-H147 VanDerWaalsContact C-N 3.28Å; D145-H147 PolarHBondContact O-N 3.38Å
146G87.7Confident88Confident77 Ų7771.7 Ų71.779%0.79439%0.389SS*.THydrogen-bonded Turntrans84.4-9.3-179.400000115V144V144-G146 PolarHBondContact O-N 3.07Å
147H85.1Confident87.9Confident106 Ų10668.1 Ų68.149%0.49137%0.365SS..EExtended strand (participates in β ladder)trans-88.2117.2172.5-64.6-83.6000110.8H122 S143 V144 D145 Y149H122-H147 AromaticContact CD2-CD2 3.82Å; H122-H147 AromaticContact CE1-CD2 3.58Å; H122-H147 AromaticContact CE1-CG 3.88Å; H122-H147 AromaticContact CG-CD2 3.75Å; H122-H147 AromaticContact ND1-CD2 3.58Å; H122-H147 AromaticContact ND1-CG 3.7Å; H122-H147 AromaticContact NE2-CD2 3.76Å; S143-H147 CarbonylContact C-O 3.11Å; S143-H147 WeakPolarHBondContact CA-O 3.49Å; S143-H147 WeakPolarHBondContact CB-O 3.21Å; V144-H147 PolarHBondContact N-O 2.99Å; V144-H147 WeakPolarHBondContact O-CA 3.14Å; V144-H147 WeakPolarHBondContact O-CB 3.39Å; V144-H147 PolarHBondContact O-N 3.4Å; D145-H147 VanDerWaalsContact C-N 3.28Å; D145-H147 PolarHBondContact O-N 3.38Å; H147-Y149 HydrophobicContact CB-CE2 4.12Å; H147-Y149 WeakPolarHBondContact O-CD2 3.04Å
148R86.7Confident88Confident138 Ų13863.8 Ų63.852%0.52134%0.339SS..EExtended strand (participates in β ladder)trans-87.8128.2175.5-177.5174.7-63.7-71.83.8110.8N141 F150N141-R148 PolarHBondContact O-NH1 2.82Å; R148-F150 WeakPolarHBondContact CG-O 3.26Å; R148-F150 PolarHBondContact NH1-O 3.27Å
149Y84.7Confident87.9Confident57 Ų5764.1 Ų64.122%0.22434%0.338CS..SBendtrans-107-35.5176.2-67.9-86.8000112.3V121 H122 F123 G142 V144 H147 F159V121-Y149 WeakPolarHBondContact CA-OH 2.96Å; V121-Y149 HydrophobicContact CB-CE1 4.3Å; V121-Y149 HydrophobicContact CG1-CE1 3.9Å; H122-Y149 AromaticContact CE1-CE2 3.98Å; H122-Y149 PolarHBondContact N-OH 3.3Å; H122-Y149 AromaticContact ND1-CE2 3.81Å; H122-Y149 AromaticContact ND1-CZ 3.68Å; H122-Y149 PolarHBondContact ND1-OH 3.33Å; F123-Y149 HydrophobicContact CD1-CE2 4.47Å; F123-Y149 HydrophobicContact CE1-CE2 4.38Å; G142-Y149 PolarHBondContact O-N 3.39Å; V144-Y149 HydrophobicContact CB-CE2 4.49Å; H147-Y149 HydrophobicContact CB-CE2 4.12Å; H147-Y149 WeakPolarHBondContact O-CD2 3.04Å; Y149-F159 HydrophobicContact CD1-CE1 4.31Å; Y149-F159 AromaticContact CD2-CE1 3.8Å; Y149-F159 HydrophobicContact CD2-CE1 3.8Å; Y149-F159 HydrophobicContact CD2-CE2 4.41Å; Y149-F159 AromaticContact CD2-CZ 3.4Å; Y149-F159 HydrophobicContact CD2-CZ 3.4Å; Y149-F159 VanDerWaalsContact CD2-CZ 3.4Å; Y149-F159 HydrophobicContact CE2-CE1 4.48Å; Y149-F159 HydrophobicContact CE2-CZ 4.22Å; Y149-F159 AromaticContact CG-CE1 3.69Å; Y149-F159 HydrophobicContact CG-CE1 3.69Å; Y149-F159 AromaticContact CG-CZ 3.68Å; Y149-F159 HydrophobicContact CG-CZ 3.68Å
150F84.9Confident87.7Confident14 Ų1457.6 Ų57.66%0.06131%0.312CS..SBendtrans-151.1173.1174.458.2-82.5000109.8V112 G130 V131 H132 G142 R148 C152 F159V112-F150 HydrophobicContact CB-CB 4.2Å; V112-F150 HydrophobicContact CB-CG 4.36Å; V112-F150 HydrophobicContact CG1-CB 3.69Å; V112-F150 HydrophobicContact CG1-CG 4.38Å; V112-F150 HydrophobicContact CG2-CD2 4.47Å; G130-F150 VanDerWaalsContact CA-CE1 3.41Å; V131-F150 WeakPolarHBondContact O-CZ 3.43Å; H132-F150 HydrophobicContact CB-CE2 4.48Å; G142-F150 CarbonylContact C-O 3.52Å; G142-F150 VanDerWaalsContact CA-O 3.29Å; G142-F150 WeakPolarHBondContact CA-O 3.47Å; G142-F150 PolarHBondContact O-N 3.32Å; G142-F150 VanDerWaalsContact O-N 3.13Å; R148-F150 WeakPolarHBondContact CG-O 3.26Å; R148-F150 PolarHBondContact NH1-O 3.27Å; F150-C152 HydrophobicContact CD2-CB 4.43Å; F150-C152 HydrophobicContact CE2-CB 4.39Å; F150-C152 VanDerWaalsContact CE2-SG 3.59Å; F150-F159 HydrophobicContact CD1-CE1 4.38Å; F150-F159 HydrophobicContact CD1-CZ 4.23Å; F150-F159 AromaticContact CE1-CE1 3.85Å; F150-F159 HydrophobicContact CE1-CE1 3.85Å; F150-F159 HydrophobicContact CE1-CE2 4.13Å; F150-F159 AromaticContact CE1-CZ 3.62Å; F150-F159 HydrophobicContact CE1-CZ 3.62Å
151E86Confident87.1Confident157 Ų15762 Ų6273%0.73433%0.327SS*.  trans-112125.9-179.9-168.1163.5-158.600110
152C87.5Confident86.3Confident14 Ų1462.3 Ų62.310%0.09533%0.332CS..  trans-157.4162.5170.963.10000110.7H132 N141 G142 F150 G157H132-C152 VanDerWaalsContact CD2-CB 3.43Å; H132-C152 WeakPolarHBondContact CD2-CB 3.13Å; H132-C152 VanDerWaalsContact NE2-CB 3.34Å; H132-C152 WeakPolarHBondContact NE2-CB 3.43Å; N141-C152 VanDerWaalsContact CA-SG 3.55Å; G142-C152 PolarHBondContact N-SG 3.13Å; F150-C152 HydrophobicContact CD2-CB 4.43Å; F150-C152 HydrophobicContact CE2-CB 4.39Å; F150-C152 VanDerWaalsContact CE2-SG 3.59Å; C152-G157 WeakPolarHBondContact SG-CA 3.17Å; C152-G157 PolarHBondContact SG-N 2.93Å
153P90.2Very high85.8Confident62 Ų6269 Ų6940%0.40336%0.363SS..  trans-61.6162.1173.7-20.231.8000112.8N155 Y156P153-N155 PolarHBondContact O-N 3.08Å; P153-Y156 HydrophobicContact CB-CD2 3.64Å; P153-Y156 HydrophobicContact CB-CE2 3.98Å; P153-Y156 HydrophobicContact CB-CG 4Å; P153-Y156 HydrophobicContact CG-CD1 4.33Å; P153-Y156 HydrophobicContact CG-CD2 4.23Å; P153-Y156 HydrophobicContact CG-CG 4.15Å; P153-Y156 WeakPolarHBondContact O-CB 3.29Å; P153-Y156 PolarHBondContact O-N 3.49Å; P153-Y156 VanDerWaalsContact O-N 3.08Å
154P90.5Very high85.1Confident93 Ų9374.7 Ų74.760%0.60438%0.384SS*.THydrogen-bonded Turntrans-56.1129.3175.6-23.633.9000112.3Y156P154-Y156 VanDerWaalsContact C-N 3.34Å; P154-Y156 VanDerWaalsContact O-CD2 3.32Å; P154-Y156 WeakPolarHBondContact O-CD2 3.5Å
155N90.5Very high84.1Confident88 Ų8874.9 Ų74.947%0.47139%0.386SS..THydrogen-bonded Turntrans71.417.9-176.3-47.8-47000115.1P136 V137 G138 N140 P153P136-N155 CarbonylContact C-O 3.39Å; P136-N155 WeakPolarHBondContact CA-O 3.28Å; P136-N155 HydrophobicContact CB-CB 4.27Å; V137-N155 PolarHBondContact N-O 3.27Å; G138-N155 CarbonylContact C-O 3.51Å; G138-N155 WeakPolarHBondContact CA-O 3.34Å; G138-N155 PolarHBondContact N-O 3.31Å; N140-N155 PolarHBondContact O-N 3.28Å; P153-N155 PolarHBondContact O-N 3.08Å
156Y89.8Confident82.9Confident65 Ų6572.9 Ų72.926%0.25538%0.382SS..SBendtrans-104.6-11.1175.1-76.3-118.4000112.3H132 F133 D134 P136 N140 P153 P154H132-Y156 WeakPolarHBondContact CA-O 3.32Å; F133-Y156 VanDerWaalsContact CD2-O 3.24Å; F133-Y156 WeakPolarHBondContact CD2-O 3.32Å; F133-Y156 PolarHBondContact N-O 3.26Å; F133-Y156 WeakPolarHBondContact O-CD1 3.48Å; D134-Y156 VanDerWaalsContact O-CE1 3.3Å; D134-Y156 WeakPolarHBondContact O-CE1 3.5Å; P136-Y156 HydrophobicContact CB-CD2 4.09Å; P136-Y156 HydrophobicContact CB-CE2 3.56Å; P136-Y156 HydrophobicContact CG-CE2 4.35Å; N140-Y156 PolarHBondContact O-N 3.29Å; P153-Y156 HydrophobicContact CB-CD2 3.64Å; P153-Y156 HydrophobicContact CB-CE2 3.98Å; P153-Y156 HydrophobicContact CB-CG 4Å; P153-Y156 HydrophobicContact CG-CD1 4.33Å; P153-Y156 HydrophobicContact CG-CD2 4.23Å; P153-Y156 HydrophobicContact CG-CG 4.15Å; P153-Y156 WeakPolarHBondContact O-CB 3.29Å; P153-Y156 PolarHBondContact O-N 3.49Å; P153-Y156 VanDerWaalsContact O-N 3.08Å; P154-Y156 VanDerWaalsContact C-N 3.34Å; P154-Y156 VanDerWaalsContact O-CD2 3.32Å; P154-Y156 WeakPolarHBondContact O-CD2 3.5Å
157G87.1Confident81.4Confident0 Ų076.1 Ų76.10%038%0.377CS..EExtended strand (participates in β ladder)trans-104145.7-178.900000113.2V131 G138 K139 N140 C152V131-G157 CarbonylContact O-C 3.59Å; V131-G157 VanDerWaalsContact O-CA 3.28Å; V131-G157 WeakPolarHBondContact O-CA 3.28Å; G138-G157 CarbonylContact C-O 3.53Å; G138-G157 WeakPolarHBondContact CA-O 3.46Å; K139-G157 PolarHBondContact N-O 3.36Å; N140-G157 PolarHBondContact N-O 2.76Å; N140-G157 WeakPolarHBondContact O-CA 3.22Å; N140-G157 PolarHBondContact O-N 2.84Å; N140-G157 VanDerWaalsContact OD1-CA 3.25Å; N140-G157 WeakPolarHBondContact OD1-CA 3.34Å; N140-G157 PolarHBondContact OD1-O 2.99Å; C152-G157 WeakPolarHBondContact SG-CA 3.17Å; C152-G157 PolarHBondContact SG-N 2.93Å
158S88.9Confident79.9Confident11 Ų1179.2 Ų79.28%0.07739%0.391CS..EExtended strand (participates in β ladder)trans-146.4158.8164.5-1750000111.3V131V131-S158 PolarHBondContact N-O 2.72Å; V131-S158 PolarHBondContact O-N 2.73Å
159F86Confident77.9Confident20 Ų2076.5 Ų76.59%0.08840%0.399CS..EExtended strand (participates in β ladder)trans-108.1126.8169.9-64.7-90.3000109.3F123 W128 V129 N140 V144 Y149 F150F123-F159 HydrophobicContact CE1-CD1 4.18Å; F123-F159 HydrophobicContact CE1-CD2 4.14Å; F123-F159 HydrophobicContact CE1-CE1 4.39Å; F123-F159 HydrophobicContact CE1-CE2 4.42Å; F123-F159 HydrophobicContact CE1-CG 4.05Å; F123-F159 HydrophobicContact CZ-CB 3.81Å; F123-F159 HydrophobicContact CZ-CD1 4.09Å; F123-F159 HydrophobicContact CZ-CD2 4.05Å; F123-F159 AromaticContact CZ-CG 3.7Å; F123-F159 HydrophobicContact CZ-CG 3.7Å; W128-F159 HydrophobicContact CB-CD1 4.47Å; W128-F159 HydrophobicContact CD2-CB 4.48Å; W128-F159 HydrophobicContact CE3-CB 3.73Å; W128-F159 HydrophobicContact CZ3-CB 4.33Å; V129-F159 WeakPolarHBondContact O-CA 3.3Å; N140-F159 WeakPolarHBondContact ND2-CD2 3.24Å; N140-F159 VanDerWaalsContact ND2-CE2 3.28Å; N140-F159 WeakPolarHBondContact ND2-CE2 3.38Å; V144-F159 HydrophobicContact CG2-CD2 3.79Å; V144-F159 HydrophobicContact CG2-CE2 3.31Å; V144-F159 HydrophobicContact CG2-CZ 4.06Å; Y149-F159 HydrophobicContact CD1-CE1 4.31Å; Y149-F159 AromaticContact CD2-CE1 3.8Å; Y149-F159 HydrophobicContact CD2-CE1 3.8Å; Y149-F159 HydrophobicContact CD2-CE2 4.41Å; Y149-F159 AromaticContact CD2-CZ 3.4Å; Y149-F159 HydrophobicContact CD2-CZ 3.4Å; Y149-F159 VanDerWaalsContact CD2-CZ 3.4Å; Y149-F159 HydrophobicContact CE2-CE1 4.48Å; Y149-F159 HydrophobicContact CE2-CZ 4.22Å; Y149-F159 AromaticContact CG-CE1 3.69Å; Y149-F159 HydrophobicContact CG-CE1 3.69Å; Y149-F159 AromaticContact CG-CZ 3.68Å; Y149-F159 HydrophobicContact CG-CZ 3.68Å; F150-F159 HydrophobicContact CD1-CE1 4.38Å; F150-F159 HydrophobicContact CD1-CZ 4.23Å; F150-F159 AromaticContact CE1-CE1 3.85Å; F150-F159 HydrophobicContact CE1-CE1 3.85Å; F150-F159 HydrophobicContact CE1-CE2 4.13Å; F150-F159 AromaticContact CE1-CZ 3.62Å; F150-F159 HydrophobicContact CE1-CZ 3.62Å
160V84.9Confident75.8Confident35 Ų3582.4 Ų82.421%0.21243%0.428CS..EExtended strand (participates in β ladder)trans-128160.1177.9-62.50000110.2W128 V129 V131 F164 V165W128-V160 CarbonylContact C-O 3.48Å; W128-V160 WeakPolarHBondContact CA-O 3.49Å; V129-V160 HydrophobicContact CB-CG2 4.3Å; V129-V160 PolarHBondContact N-O 3.26Å; V129-V160 PolarHBondContact O-N 3.22Å; V131-V160 HydrophobicContact CG2-CG2 3.58Å; V160-F164 HydrophobicContact CB-CB 4.45Å; V160-V165 HydrophobicContact CG2-CG2 3.28Å
161R77.8Confident73.4Confident118 Ų11889.9 Ų89.945%0.44546%0.463SS..  trans-76.2148171.5-72.2-168.6171.5-157.2-3.6110Q163 F164R161-Q163 HydrophobicContact CB-CG 3.93Å; R161-Q163 PolarHBondContact O-N 3.18Å; R161-F164 HydrophobicContact CB-CD2 4Å; R161-F164 HydrophobicContact CB-CE2 4.28Å; R161-F164 PolarHBondContact O-N 3.38Å
162P74.8Confident71Confident58 Ų5893.9 Ų93.938%0.37749%0.487SS..G310 helixtrans-50.1-33.7178.3-27.832.3000114.2I127 V129 F164 V165I127-P162 HydrophobicContact CB-CG 4.13Å; I127-P162 HydrophobicContact CG2-CG 3.61Å; I127-P162 VanDerWaalsContact O-CD 3.29Å; I127-P162 WeakPolarHBondContact O-CD 3.46Å; V129-P162 HydrophobicContact CG2-CB 4.34Å; V129-P162 HydrophobicContact CG2-CG 3.94Å; P162-F164 PolarHBondContact O-N 3.19Å; P162-V165 PolarHBondContact O-N 2.67Å
163Q75.3Confident70.2Confident140 Ų14097.9 Ų97.965%0.65451%0.507SS*.G310 helixtrans-59.5-17.3176.871.1-171.57.900115R161R161-Q163 HydrophobicContact CB-CG 3.93Å; R161-Q163 PolarHBondContact O-N 3.18Å
164F73.6Confident69.1Low147 Ų14799.7 Ų99.765%0.64551%0.512SS*.G310 helixtrans-102.94.6177.8-60-62.5000112.7V160 R161 P162V160-F164 HydrophobicContact CB-CB 4.45Å; R161-F164 HydrophobicContact CB-CD2 4Å; R161-F164 HydrophobicContact CB-CE2 4.28Å; R161-F164 PolarHBondContact O-N 3.38Å; P162-F164 PolarHBondContact O-N 3.19Å
165V66.6Low67.9Low36 Ų36100.1 Ų100.122%0.21851%0.507CS..  trans-115.8109-179.3-176.50000107.5I111 V129 V160 P162I111-V165 HydrophobicContact CD1-CG1 3.18Å; I111-V165 HydrophobicContact CG1-CG1 3.55Å; I111-V165 HydrophobicContact CG2-CG1 4.18Å; V129-V165 HydrophobicContact CB-CG2 4.09Å; V129-V165 HydrophobicContact CG1-CG2 4.12Å; V129-V165 HydrophobicContact CG2-CG2 4.34Å; V160-V165 HydrophobicContact CG2-CG2 3.28Å; P162-V165 PolarHBondContact O-N 2.67Å
166S62.1Low66.6Low94 Ų94100.8 Ų100.866%0.65751%0.509SS*.  trans-87.8130.9165.247.90000108.5E168S166-E168 PolarHBondContact O-N 3.39Å
167E57.5Low65.1Low145 Ų145103.1 Ų103.168%0.67853%0.525SS*.  trans-70.298.5171.2-68.6-174.1151.300108.4K113 A169K113-E167 IonicContact NZ-OE1 3.73Å; K113-E167 PolarHBondContact NZ-OE1 2.92Å; E167-A169 VanDerWaalsContact C-N 3.34Å; E167-A169 PolarHBondContact O-N 2.84Å
168E53Low63.7Low172 Ų172109.9 Ų109.980%0.80456%0.56SS**  trans-84.987.9152.8-74.3-177.9172.300105.8S166 E170S166-E168 PolarHBondContact O-N 3.39Å; E168-E170 PolarHBondContact O-N 3.04Å
169A44.7Very low61.9Low81 Ų81117 Ų11767%0.66960%0.595SS**  trans-82.7109171.500000108E167 E171E167-A169 VanDerWaalsContact C-N 3.34Å; E167-A169 PolarHBondContact O-N 2.84Å; A169-E171 PolarHBondContact O-N 3.06Å; A169-E171 VanDerWaalsContact O-N 3.15Å
170E41.3Very low60Low181 Ų181124.5 Ų124.585%0.84663%0.633SS**  trans-65.9103.2160.2-69.3-176.3160.400107.9E168E168-E170 PolarHBondContact O-N 3.04Å
171E34.1Very low57.9Low170 Ų170131.9 Ų131.979%0.79467%0.669SS**  trans-80.1124.6159.7-82.8-173.6158.200108.4A169A169-E171 PolarHBondContact O-N 3.06Å; A169-E171 VanDerWaalsContact O-N 3.15Å
172I34.7Very low56.1Low241 Ų241133.2 Ų133.2100%1.23669%0.689SS**  trans-58.20171.9-61.6171.7000110.7

Retrieved 172 of 172 residues in 80.5 ms (Link to these results)

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