A0A5K4F6U9_SCHMA Loading...

Plexin domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F6U9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 398 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M51.3Low55.4Low126 Ų12687.6 Ų87.662%0.62144%0.439SS*.  0-56.50-164.6170.3-176.700110.6N3 K4 I5 F87 Y116M1-N3 PolarHBondContact O-N 2.94Å; M1-K4 WeakPolarHBondContact O-CA 3.27Å; M1-K4 WeakPolarHBondContact O-CB 3.41Å; M1-K4 PolarHBondContact O-N 3.3Å; M1-I5 HydrophobicContact CE-CD1 4.38Å; M1-I5 HydrophobicContact CG-CD1 3.93Å; M1-I5 WeakPolarHBondContact O-CG1 3.49Å; M1-I5 PolarHBondContact O-N 3.13Å; M1-F87 HydrophobicContact CE-CD1 3.33Å; M1-F87 HydrophobicContact CE-CE1 3.22Å; M1-F87 HydrophobicContact CE-CG 4.35Å; M1-F87 HydrophobicContact CE-CZ 4.16Å; M1-Y116 HydrophobicContact SD-CE1 4.14Å
2I58.5Low55.4Low15 Ų1596.8 Ų96.88%0.07748%0.479CS..Hα-helixtrans-52.1-48.4176.9-71.1167.1000112.9K4 I5 I6 I114 L177I2-K4 VanDerWaalsContact C-N 3.26Å; I2-K4 PolarHBondContact O-N 3.15Å; I2-I5 PolarHBondContact O-N 3.43Å; I2-I6 HydrophobicContact CG2-CD1 3.25Å; I2-I6 HydrophobicContact CG2-CG1 4.14Å; I2-I6 VanDerWaalsContact O-CG1 3.32Å; I2-I6 WeakPolarHBondContact O-CG1 3.49Å; I2-I6 PolarHBondContact O-N 2.85Å; I2-I114 HydrophobicContact CG1-CD1 3.96Å; I2-L177 HydrophobicContact CD1-CD1 3.75Å; I2-L177 HydrophobicContact CD1-CD2 3.54Å; I2-L177 HydrophobicContact CD1-CG 4.29Å; I2-L177 HydrophobicContact CG2-CD1 4.49Å
3N54.4Low56.1Low73 Ų7396.7 Ų96.739%0.3948%0.477SS..Hα-helixtrans-61.7-29.9174.9-66.6-5.6000113.8M1 N7 M373M1-N3 PolarHBondContact O-N 2.94Å; N3-N7 WeakPolarHBondContact O-CB 3.08Å; N3-N7 PolarHBondContact O-N 3.23Å; N3-N7 PolarHBondContact O-ND2 3.04Å; N3-M373 WeakPolarHBondContact OD1-CE 3.31Å
4K58.4Low56.7Low161 Ų16191.6 Ų91.670%0.745%0.45SS*.Hα-helixtrans-72.6-38173.8-73.4-170.1174.9-171.70111.1M1 I2 N8M1-K4 WeakPolarHBondContact O-CA 3.27Å; M1-K4 WeakPolarHBondContact O-CB 3.41Å; M1-K4 PolarHBondContact O-N 3.3Å; I2-K4 VanDerWaalsContact C-N 3.26Å; I2-K4 PolarHBondContact O-N 3.15Å; K4-N8 WeakPolarHBondContact O-CB 3.48Å; K4-N8 PolarHBondContact O-N 3.07Å
5I60.3Low57.8Low15 Ų1588.5 Ų88.58%0.07745%0.451CS..Hα-helixtrans-69.4-43.7178.7-69.1173.5000110.4M1 I2 Y14 F87 A89 I114M1-I5 HydrophobicContact CE-CD1 4.38Å; M1-I5 HydrophobicContact CG-CD1 3.93Å; M1-I5 WeakPolarHBondContact O-CG1 3.49Å; M1-I5 PolarHBondContact O-N 3.13Å; I2-I5 PolarHBondContact O-N 3.43Å; I5-Y14 WeakPolarHBondContact CG2-OH 2.89Å; I5-Y14 PolarHBondContact O-OH 3.09Å; I5-F87 HydrophobicContact CD1-CD2 4.3Å; I5-F87 HydrophobicContact CD1-CE1 4.42Å; I5-F87 HydrophobicContact CD1-CE2 3.8Å; I5-F87 HydrophobicContact CD1-CZ 3.86Å; I5-F87 HydrophobicContact CG1-CE2 4.45Å; I5-F87 HydrophobicContact CG1-CZ 4.35Å; I5-A89 HydrophobicContact CG2-CB 4.25Å; I5-I114 HydrophobicContact CD1-CD1 4.02Å; I5-I114 HydrophobicContact CG2-CD1 4.01Å
6I61.6Low59Low16 Ų1690 Ų908%0.08245%0.453CS..Hα-helixtrans-72.2-42179.5-63.8160.4000111.5I2 Y124I2-I6 HydrophobicContact CG2-CD1 3.25Å; I2-I6 HydrophobicContact CG2-CG1 4.14Å; I2-I6 VanDerWaalsContact O-CG1 3.32Å; I2-I6 WeakPolarHBondContact O-CG1 3.49Å; I2-I6 PolarHBondContact O-N 2.85Å; I6-Y124 HydrophobicContact CD1-CD1 3.23Å; I6-Y124 HydrophobicContact CD1-CD2 3.98Å; I6-Y124 HydrophobicContact CD1-CE1 3.44Å; I6-Y124 VanDerWaalsContact CD1-CE1 3.44Å; I6-Y124 HydrophobicContact CD1-CE2 4.16Å; I6-Y124 HydrophobicContact CD1-CG 3.51Å; I6-Y124 HydrophobicContact CG1-CD1 3.73Å; I6-Y124 HydrophobicContact CG1-CE1 4.03Å; I6-Y124 HydrophobicContact CG1-CG 4.34Å; I6-Y124 HydrophobicContact CG2-CD1 4.26Å; I6-Y124 HydrophobicContact CG2-CE1 3.78Å
7N56.7Low59.9Low113 Ų11387.7 Ų87.760%0.60444%0.442SS*.Hα-helixtrans-95.3-3.8-174.2-55.5-21.7000113.5N3 N9N3-N7 WeakPolarHBondContact O-CB 3.08Å; N3-N7 PolarHBondContact O-N 3.23Å; N3-N7 PolarHBondContact O-ND2 3.04Å; N7-N9 PolarHBondContact O-N 3.42Å
8N53.9Low60.5Low57 Ų5789.9 Ų89.931%0.30545%0.454SS..  trans-72.599.7167.6-108.30.6000107.8K4 N10 E13K4-N8 WeakPolarHBondContact O-CB 3.48Å; K4-N8 PolarHBondContact O-N 3.07Å; N8-N10 PolarHBondContact O-N 3.16Å; N8-E13 PolarHBondContact ND2-OE2 3.09Å
9N49.9Very low61.3Low140 Ų14085.6 Ų85.675%0.74943%0.432SS*.  trans-8013.5165.7-66.2-17.2000112N7 E11N7-N9 PolarHBondContact O-N 3.42Å; N9-E11 VanDerWaalsContact C-N 3.29Å; N9-E11 PolarHBondContact O-N 3.09Å
10N51Low61.3Low96 Ų9683 Ų8351%0.51343%0.427SS..  trans-73.690173.9-75.8-1.3000108.2N8 E12 E13N8-N10 PolarHBondContact O-N 3.16Å; N10-E12 PolarHBondContact O-N 2.95Å; N10-E13 PolarHBondContact O-N 3.48Å
11E53.1Low61.3Low152 Ų15284.6 Ų84.671%0.7144%0.436SS*.G310 helixtrans-51.9-25.4174-68.4-172.2156.300111.9N9 E13 Y14N9-E11 VanDerWaalsContact C-N 3.29Å; N9-E11 PolarHBondContact O-N 3.09Å; E11-E13 PolarHBondContact O-N 2.77Å; E11-Y14 PolarHBondContact O-N 2.76Å; E11-Y14 VanDerWaalsContact O-N 3.16Å
12E56Low61.7Low197 Ų19786 Ų8692%0.92145%0.447SS*.G310 helixtrans-60.3-28176.7-65.3-172.5171.200114.3N10N10-E12 PolarHBondContact O-N 2.95Å
13E63.8Low62.3Low96 Ų9689 Ų8945%0.44947%0.466SS..G310 helixtrans-86.4-19.1178.3-74.6-170.9161.400113.1N8 N10 E11 M82N8-E13 PolarHBondContact ND2-OE2 3.09Å; N10-E13 PolarHBondContact O-N 3.48Å; E11-E13 PolarHBondContact O-N 2.77Å; E13-M82 HydrophobicContact CB-CE 4.09Å; E13-M82 HydrophobicContact CG-CE 4.4Å
14Y65.4Low63.5Low26 Ų2689.3 Ų89.310%0.10246%0.462CS..SBendtrans-108.6124.6-176.3-77.5-89.7000111.7I5 E11 K16 E80 M82I5-Y14 WeakPolarHBondContact CG2-OH 2.89Å; I5-Y14 PolarHBondContact O-OH 3.09Å; E11-Y14 PolarHBondContact O-N 2.76Å; E11-Y14 VanDerWaalsContact O-N 3.16Å; Y14-K16 PolarHBondContact O-N 3.48Å; Y14-E80 HydrophobicContact CD1-CB 4.06Å; Y14-M82 HydrophobicContact CD1-CB 3.72Å; Y14-M82 HydrophobicContact CE1-CB 3.58Å; Y14-M82 HydrophobicContact CG-CB 4.41Å
15G72.8Confident64.6Low45 Ų4587.6 Ų87.646%0.46445%0.451SS..EExtended strand (participates in β ladder)trans-73.4121.6163.200000109.7I81G15-I81 PolarHBondContact N-O 3.35Å; G15-I81 PolarHBondContact O-N 2.89Å
16K76.9Confident65.8Low112 Ų11290.8 Ų90.849%0.48747%0.466SS..EExtended strand (participates in β ladder)trans-91.2126.6174.2-170171.9-175.9167.60110.8Y14 I18 E80Y14-K16 PolarHBondContact O-N 3.48Å; K16-I18 HydrophobicContact CG-CG1 4.41Å; K16-E80 HydrophobicContact CG-CG 4.29Å
17L73.9Confident67.1Low51 Ų5194.5 Ų94.527%0.26749%0.486SS..EExtended strand (participates in β ladder)trans-104.8136.9168-62.2-178.3000109.2Q26 G78 V79 I81L17-Q26 HydrophobicContact CD1-CB 4.21Å; L17-Q26 HydrophobicContact CD1-CG 3.91Å; L17-G78 WeakPolarHBondContact O-CA 3.27Å; L17-V79 WeakPolarHBondContact CA-O 3.16Å; L17-V79 HydrophobicContact CB-CB 4.4Å; L17-V79 WeakPolarHBondContact CB-O 3.44Å; L17-V79 PolarHBondContact N-O 2.72Å; L17-V79 PolarHBondContact O-N 3.49Å; L17-I81 HydrophobicContact CD1-CD1 3.35Å; L17-I81 HydrophobicContact CD1-CG1 4.31Å; L17-I81 HydrophobicContact CG-CD1 4.08Å
18I71.7Confident68.7Low128 Ų12890.9 Ų90.966%0.65647%0.466SS*.EExtended strand (participates in β ladder)trans-121.5122.4171.6-58.9176.9000105.9K16K16-I18 HydrophobicContact CG-CG1 4.41Å
19W74.4Confident70.6Confident7 Ų792.3 Ų92.33%0.02748%0.477CS..  trans-75.1135.3174.2-55.7111000109T23 Q26 I46 G77 V79W19-T23 WeakPolarHBondContact CB-O 3.11Å; W19-Q26 HydrophobicContact CH2-CB 3.37Å; W19-Q26 HydrophobicContact CZ2-CB 4.46Å; W19-Q26 HydrophobicContact CZ3-CB 3.66Å; W19-I46 VanDerWaalsContact CH2-O 3.29Å; W19-I46 WeakPolarHBondContact CH2-O 3.38Å; W19-I46 HydrophobicContact CZ2-CG2 4.31Å; W19-G77 PolarHBondContact N-O 3.12Å; W19-G77 VanDerWaalsContact N-O 3.14Å; W19-V79 HydrophobicContact CZ2-CG2 4.31Å
20G62.2Low72.6Confident33 Ų3386.1 Ų86.134%0.3444%0.444SS..  trans-106171.1168.500000110.4D22 T23 D76G20-D22 PolarHBondContact O-N 3.09Å; G20-T23 PolarHBondContact O-N 3.35Å; G20-D76 VanDerWaalsContact C-OD1 3.23Å
21N60.7Low74.7Confident117 Ų11786.4 Ų86.463%0.62645%0.445SS*.THydrogen-bonded Turntrans-43.6-26.7-175.1-76.7-16.6000116.6Y24 D76N21-Y24 PolarHBondContact O-OH 3.25Å; N21-D76 PolarHBondContact N-OD1 2.94Å; N21-D76 PolarHBondContact OD1-OD2 3.46Å
22D60.5Low76.7Confident157 Ų15779.8 Ų79.884%0.8441%0.414SS*.THydrogen-bonded Turntrans-113.5-0.3-175.4-62.4-43.1000114.7G20G20-D22 PolarHBondContact O-N 3.09Å
23T70.3Confident78.4Confident77 Ų7773.6 Ų73.647%0.47239%0.391SS..  trans-130.2100.4-178.760.80000111.3W19 G20W19-T23 WeakPolarHBondContact CB-O 3.11Å; G20-T23 PolarHBondContact O-N 3.35Å
24Y79.2Confident79.7Confident80 Ų8069.6 Ų69.631%0.31437%0.373SS..  trans-105.713.1173.9-55.1-60.9000113.1N21 L47 S48 D74N21-Y24 PolarHBondContact O-OH 3.25Å; Y24-L47 VanDerWaalsContact O-CA 3.25Å; Y24-L47 WeakPolarHBondContact O-CA 3.36Å; Y24-S48 PolarHBondContact O-N 3.08Å; Y24-D74 HydrophobicContact CD2-CB 4.36Å; Y24-D74 HydrophobicContact CG-CB 4.19Å
25R82.4Confident80.6Confident124 Ų12473.9 Ų73.947%0.46839%0.392SS..EExtended strand (participates in β ladder)trans-149.6135.7-174.2171.517946.5-163.5-15.5111.9I46R25-I46 CarbonylContact C-O 3.48Å; R25-I46 VanDerWaalsContact CA-O 3.26Å; R25-I46 WeakPolarHBondContact CA-O 3.46Å
26Q85.7Confident81Confident82 Ų8273.1 Ų73.138%0.38338%0.375SS..EExtended strand (participates in β ladder)trans-131.4134.7179.7-176.157.642.700109.8L17 W19 N45 I46L17-Q26 HydrophobicContact CD1-CB 4.21Å; L17-Q26 HydrophobicContact CD1-CG 3.91Å; W19-Q26 HydrophobicContact CH2-CB 3.37Å; W19-Q26 HydrophobicContact CZ2-CB 4.46Å; W19-Q26 HydrophobicContact CZ3-CB 3.66Å; Q26-N45 CarbonylContact O-C 3.38Å; Q26-N45 WeakPolarHBondContact O-CA 3.23Å; Q26-I46 PolarHBondContact N-O 3.07Å; Q26-I46 PolarHBondContact O-N 2.96Å
27N88.3Confident80.8Confident95 Ų9569.8 Ų69.851%0.50836%0.36SS..EExtended strand (participates in β ladder)trans-90.7131.7168.5-68.3-41.5000109.3V44 N45N27-V44 WeakPolarHBondContact CA-O 3.44Å; N27-N45 PolarHBondContact OD1-OD1 3.2Å
28L90.4Very high80.8Confident36 Ų3669 Ų6919%0.18836%0.364CS..EExtended strand (participates in β ladder)trans-126.7130.3176.6178.871.6000109.4T43 V44 I46 I81 L88L28-T43 CarbonylContact O-C 3.58Å; L28-T43 VanDerWaalsContact O-CA 3.3Å; L28-T43 WeakPolarHBondContact O-CA 3.33Å; L28-V44 HydrophobicContact CB-CG2 3.92Å; L28-V44 HydrophobicContact CD2-CG2 4.25Å; L28-V44 PolarHBondContact N-O 2.66Å; L28-V44 PolarHBondContact O-N 3.45Å; L28-I46 HydrophobicContact CB-CD1 4.37Å; L28-I46 HydrophobicContact CD2-CD1 4.13Å; L28-I81 HydrophobicContact CD2-CD1 4.42Å; L28-I81 HydrophobicContact CD2-CG2 3.8Å; L28-L88 HydrophobicContact CD2-CD1 3.42Å; L28-L88 VanDerWaalsContact CD2-CD1 3.42Å; L28-L88 HydrophobicContact CD2-CD2 4.12Å; L28-L88 HydrophobicContact CD2-CG 4.43Å
29T93.9Very high81.2Confident88 Ų8865 Ų6554%0.5434%0.344SS..EExtended strand (participates in β ladder)trans-84.6124.6168.5-55.50000109.2D42 N83T29-D42 CarbonylContact C-O 3.53Å; T29-D42 VanDerWaalsContact CA-O 3.26Å; T29-D42 WeakPolarHBondContact CA-O 3.43Å; T29-D42 WeakPolarHBondContact CG2-O 3.38Å; T29-N83 PolarHBondContact O-ND2 2.9Å
30T93.2Very high81.8Confident9 Ų971.4 Ų71.46%0.05537%0.372CS..EExtended strand (participates in β ladder)trans-82.1145.7-179.358.40000110.9F32 I34 D42 V44 L88T30-F32 WeakPolarHBondContact CB-O 3.27Å; T30-F32 PolarHBondContact O-N 3.34Å; T30-F32 PolarHBondContact OG1-O 3.49Å; T30-I34 HydrophobicContact CG2-CD1 4.04Å; T30-D42 PolarHBondContact N-O 3.02Å; T30-D42 PolarHBondContact OG1-O 3.41Å; T30-V44 HydrophobicContact CG2-CG1 4.07Å; T30-V44 HydrophobicContact CG2-CG2 4.26Å; T30-L88 HydrophobicContact CG2-CD2 3.89Å
31L94.8Very high83.2Confident102 Ų10271.8 Ų71.853%0.53436%0.363SS..EExtended strand (participates in β ladder)trans-75.5-7.5177.7-66.2-177.9000113.7N83L31-N83 VanDerWaalsContact CD1-O 3.26Å; L31-N83 WeakPolarHBondContact CD1-O 3.01Å; L31-N83 PolarHBondContact N-OD1 3.47Å; L31-N83 VanDerWaalsContact N-OD1 3.11Å
32F94.3Very high84.6Confident13 Ų1369.5 Ų69.56%0.05735%0.351CS..EExtended strand (participates in β ladder)trans-135.1151.3172.962-84.6000109.8T30 I34 T84 F87 L88 I115 S117T30-F32 WeakPolarHBondContact CB-O 3.27Å; T30-F32 PolarHBondContact O-N 3.34Å; T30-F32 PolarHBondContact OG1-O 3.49Å; F32-I34 HydrophobicContact CD2-CG1 4.45Å; F32-I34 HydrophobicContact CE2-CG1 3.85Å; F32-I34 PolarHBondContact O-N 3.07Å; F32-T84 VanDerWaalsContact CD1-O 3.26Å; F32-T84 WeakPolarHBondContact CD1-O 3.3Å; F32-F87 VanDerWaalsContact CE1-C 3.41Å; F32-L88 HydrophobicContact CE1-CB 4.18Å; F32-L88 HydrophobicContact CZ-CB 4.13Å; F32-I115 HydrophobicContact CE2-CG2 4.5Å; F32-I115 HydrophobicContact CZ-CG2 4.5Å; F32-I115 WeakPolarHBondContact CZ-O 3.16Å; F32-S117 VanDerWaalsContact CD2-CA 3.44Å
33P92.4Very high86.1Confident68 Ų6862.6 Ų62.644%0.44231%0.314SS..EExtended strand (participates in β ladder)trans-73.3126.4175.128.3-32.7000111.2K40 Y41P33-K40 HydrophobicContact CB-CB 4Å; P33-K40 HydrophobicContact CB-CD 4.26Å; P33-K40 HydrophobicContact CB-CG 4.25Å; P33-K40 HydrophobicContact CG-CD 4.44Å; P33-Y41 CarbonylContact C-O 3.49Å; P33-Y41 WeakPolarHBondContact CA-O 3.43Å
34I90.5Very high87.2Confident11 Ų1158.9 Ų58.96%0.05629%0.292CS..EExtended strand (participates in β ladder)trans-79.1120.1169-60.5171.7000108.2T30 F32 K40 Y41 V44 I54 I115T30-I34 HydrophobicContact CG2-CD1 4.04Å; F32-I34 HydrophobicContact CD2-CG1 4.45Å; F32-I34 HydrophobicContact CE2-CG1 3.85Å; F32-I34 PolarHBondContact O-N 3.07Å; I34-K40 WeakPolarHBondContact O-CA 3.02Å; I34-Y41 PolarHBondContact N-O 3.06Å; I34-Y41 PolarHBondContact O-N 3.07Å; I34-V44 HydrophobicContact CD1-CG1 3.51Å; I34-I54 HydrophobicContact CB-CG2 4.41Å; I34-I54 HydrophobicContact CG2-CD1 4.22Å; I34-I54 HydrophobicContact CG2-CG2 4.1Å; I34-I115 HydrophobicContact CD1-CD1 4.24Å; I34-I115 HydrophobicContact CD1-CG2 4.11Å; I34-I115 HydrophobicContact CG1-CG2 4.19Å
35K84.3Confident87.7Confident117 Ų11755.3 Ų55.351%0.50928%0.278SS..EExtended strand (participates in β ladder)trans-84.3129.3173.6-67.3-177.3-177.5-178.50110.3I39 K40K35-I39 CarbonylContact C-O 3.56Å; K35-I39 WeakPolarHBondContact CA-O 3.43Å; K35-K40 HydrophobicContact CG-CG 4.23Å
36Y80.1Confident88.1Confident29 Ų2949.4 Ų49.411%0.11426%0.256CS..EExtended strand (participates in β ladder)trans-139.4112.2177.2-168.5-86.9000109.1G38 I39 I54 K65 T142 D143Y36-G38 PolarHBondContact O-N 2.84Å; Y36-I39 PolarHBondContact N-O 2.91Å; Y36-I39 PolarHBondContact O-N 3.19Å; Y36-I54 HydrophobicContact CD2-CD1 3.77Å; Y36-I54 HydrophobicContact CE2-CD1 4.15Å; Y36-K65 HydrophobicContact CD1-CB 4.48Å; Y36-K65 HydrophobicContact CD1-CD 3.68Å; Y36-K65 HydrophobicContact CD1-CG 3.77Å; Y36-K65 HydrophobicContact CE1-CB 4.11Å; Y36-K65 HydrophobicContact CE1-CD 3.94Å; Y36-K65 HydrophobicContact CE1-CG 3.47Å; Y36-K65 VanDerWaalsContact CE1-CG 3.47Å; Y36-K65 HydrophobicContact CE2-CB 4.37Å; Y36-K65 HydrophobicContact CG-CD 4.18Å; Y36-K65 HydrophobicContact CG-CG 4.43Å; Y36-T142 PolarHBondContact OH-O 3.1Å; Y36-D143 HydrophobicContact CE1-CB 4.38Å; Y36-D143 WeakPolarHBondContact CE1-OD2 3.37Å; Y36-D143 WeakPolarHBondContact OH-CA 3.39Å; Y36-D143 WeakPolarHBondContact OH-CB 3.49Å; Y36-D143 PolarHBondContact OH-OD1 3.41Å
37Y74.6Confident88.2Confident41 Ų4146.7 Ų46.716%0.16124%0.244CC..THydrogen-bonded Turntrans45.741-170.7-66.6-69.3000114.4I39 D143 S163 S187 H216 D219 I220Y37-I39 VanDerWaalsContact C-N 3.28Å; Y37-I39 PolarHBondContact O-N 2.49Å; Y37-D143 WeakPolarHBondContact CD2-OD2 3.41Å; Y37-D143 HydrophobicContact CE2-CB 4.13Å; Y37-D143 WeakPolarHBondContact CE2-OD2 3.28Å; Y37-S163 PolarHBondContact OH-OG 3.41Å; Y37-S187 PolarHBondContact O-OG 3.4Å; Y37-H216 AromaticContact CE1-NE2 3.32Å; Y37-H216 VanDerWaalsContact CE1-NE2 3.32Å; Y37-H216 WeakPolarHBondContact CE1-NE2 3.18Å; Y37-D219 HydrophobicContact CD1-CB 3.56Å; Y37-D219 HydrophobicContact CE1-CB 3.91Å; Y37-D219 HydrophobicContact CG-CB 4.04Å; Y37-I220 HydrophobicContact CG-CG2 4.5Å
38G73.6Confident88.3Confident34 Ų3442.4 Ų42.435%0.35122%0.221SC..THydrogen-bonded Turntrans84.1-10179.700000115.1Y36Y36-G38 PolarHBondContact O-N 2.84Å
39I79.6Confident88.1Confident45 Ų4543.4 Ų43.423%0.23122%0.224CC..EExtended strand (participates in β ladder)trans-88.7136.2174.1-55.4179.1000109.2K35 Y36 Y37 Y41 I220K35-I39 CarbonylContact C-O 3.56Å; K35-I39 WeakPolarHBondContact CA-O 3.43Å; Y36-I39 PolarHBondContact N-O 2.91Å; Y36-I39 PolarHBondContact O-N 3.19Å; Y37-I39 VanDerWaalsContact C-N 3.28Å; Y37-I39 PolarHBondContact O-N 2.49Å; I39-Y41 HydrophobicContact CB-CE2 3.79Å; I39-Y41 HydrophobicContact CG2-CD2 4.32Å; I39-Y41 HydrophobicContact CG2-CE1 4.17Å; I39-Y41 HydrophobicContact CG2-CE2 3.64Å; I39-I220 HydrophobicContact CD1-CD1 4.09Å; I39-I220 HydrophobicContact CD1-CG2 3.87Å; I39-I220 HydrophobicContact CG1-CD1 4.14Å
40K87.6Confident88Confident142 Ų14239.2 Ų39.262%0.61720%0.198SC*.EExtended strand (participates in β ladder)trans-94.1128.4177.2-67.9179-176.9178.70110P33 I34 K35P33-K40 HydrophobicContact CB-CB 4Å; P33-K40 HydrophobicContact CB-CD 4.26Å; P33-K40 HydrophobicContact CB-CG 4.25Å; P33-K40 HydrophobicContact CG-CD 4.44Å; I34-K40 WeakPolarHBondContact O-CA 3.02Å; K35-K40 HydrophobicContact CG-CG 4.23Å
41Y90.2Very high87.9Confident40 Ų4039.4 Ų39.416%0.15720%0.199CC..EExtended strand (participates in β ladder)trans-116.2135.9174.6-64.5-81000109.8P33 I34 I39 I54 G55 K65P33-Y41 CarbonylContact C-O 3.49Å; P33-Y41 WeakPolarHBondContact CA-O 3.43Å; I34-Y41 PolarHBondContact N-O 3.06Å; I34-Y41 PolarHBondContact O-N 3.07Å; I39-Y41 HydrophobicContact CB-CE2 3.79Å; I39-Y41 HydrophobicContact CG2-CD2 4.32Å; I39-Y41 HydrophobicContact CG2-CE1 4.17Å; I39-Y41 HydrophobicContact CG2-CE2 3.64Å; Y41-I54 HydrophobicContact CD2-CG2 3.66Å; Y41-I54 HydrophobicContact CG-CG2 3.69Å; Y41-G55 VanDerWaalsContact CD1-CA 3.45Å; Y41-K65 HydrophobicContact CD2-CD 4.33Å; Y41-K65 HydrophobicContact CE1-CD 4.24Å; Y41-K65 HydrophobicContact CE2-CD 3.61Å; Y41-K65 WeakPolarHBondContact OH-CE 3.18Å; Y41-K65 PolarHBondContact OH-NZ 3.16Å
42D91.5Very high87.8Confident70 Ų7034.6 Ų34.637%0.37417%0.173SC..EExtended strand (participates in β ladder)trans-103.52.1179.564.2-12000112.5T29 T30 R56T29-D42 CarbonylContact C-O 3.53Å; T29-D42 VanDerWaalsContact CA-O 3.26Å; T29-D42 WeakPolarHBondContact CA-O 3.43Å; T29-D42 WeakPolarHBondContact CG2-O 3.38Å; T30-D42 PolarHBondContact N-O 3.02Å; T30-D42 PolarHBondContact OG1-O 3.41Å; D42-R56 IonicContact OD2-NH2 2.68Å; D42-R56 PolarHBondContact OD2-NH2 3.25Å
43T91.8Very high87.7Confident11 Ų1134 Ų347%0.06717%0.171CC..EExtended strand (participates in β ladder)trans-139.4144.4-167.837.90000110.6L28 G55 R56L28-T43 CarbonylContact O-C 3.58Å; L28-T43 VanDerWaalsContact O-CA 3.3Å; L28-T43 WeakPolarHBondContact O-CA 3.33Å; T43-G55 WeakPolarHBondContact O-CA 3.15Å; T43-G55 PolarHBondContact O-N 3.36Å; T43-R56 HydrophobicContact CG2-CG 4.16Å; T43-R56 WeakPolarHBondContact OG1-CG 3.41Å; T43-R56 PolarHBondContact OG1-N 2.99Å
44V92.2Very high87.6Confident0 Ų031.4 Ų31.40%015%0.153CC..EExtended strand (participates in β ladder)trans-130.3150.5169.7-61.20000110.9N27 L28 T30 I34 I46 I52 G53 L88N27-V44 WeakPolarHBondContact CA-O 3.44Å; L28-V44 HydrophobicContact CB-CG2 3.92Å; L28-V44 HydrophobicContact CD2-CG2 4.25Å; L28-V44 PolarHBondContact N-O 2.66Å; L28-V44 PolarHBondContact O-N 3.45Å; T30-V44 HydrophobicContact CG2-CG1 4.07Å; T30-V44 HydrophobicContact CG2-CG2 4.26Å; I34-V44 HydrophobicContact CD1-CG1 3.51Å; V44-I46 HydrophobicContact CG2-CD1 4.4Å; V44-I46 HydrophobicContact CG2-CG1 4.17Å; V44-I52 HydrophobicContact CB-CG2 4.02Å; V44-I52 HydrophobicContact CG1-CG2 4.28Å; V44-G53 CarbonylContact C-O 3.5Å; V44-G53 WeakPolarHBondContact CA-O 3.49Å; V44-G53 WeakPolarHBondContact CB-O 3.49Å; V44-L88 HydrophobicContact CG1-CD2 4.4Å; V44-L88 HydrophobicContact CG2-CD2 3.77Å
45N89.9Confident87.3Confident4 Ų431 Ų312%0.02115%0.152CC..EExtended strand (participates in β ladder)trans-105.8119.4170.2-62.6-119.6000107.5Q26 N27 I52 G53 G55 F58Q26-N45 CarbonylContact O-C 3.38Å; Q26-N45 WeakPolarHBondContact O-CA 3.23Å; N27-N45 PolarHBondContact OD1-OD1 3.2Å; N45-I52 CarbonylContact O-C 3.58Å; N45-I52 VanDerWaalsContact O-CA 3.3Å; N45-I52 WeakPolarHBondContact O-CA 3.41Å; N45-G53 PolarHBondContact N-O 3.2Å; N45-G53 PolarHBondContact O-N 2.83Å; N45-G55 PolarHBondContact ND2-O 2.91Å; N45-F58 HydrophobicContact CB-CD2 3.7Å; N45-F58 HydrophobicContact CB-CE2 3.92Å
46I90.6Very high86.6Confident0 Ų034.3 Ų34.30%016%0.161CC..EExtended strand (participates in β ladder)trans-102.3130177.4-55.8170.6000107.2W19 R25 Q26 L28 V44 V79 I81 I90 W92W19-I46 VanDerWaalsContact CH2-O 3.29Å; W19-I46 WeakPolarHBondContact CH2-O 3.38Å; W19-I46 HydrophobicContact CZ2-CG2 4.31Å; R25-I46 CarbonylContact C-O 3.48Å; R25-I46 VanDerWaalsContact CA-O 3.26Å; R25-I46 WeakPolarHBondContact CA-O 3.46Å; Q26-I46 PolarHBondContact N-O 3.07Å; Q26-I46 PolarHBondContact O-N 2.96Å; L28-I46 HydrophobicContact CB-CD1 4.37Å; L28-I46 HydrophobicContact CD2-CD1 4.13Å; V44-I46 HydrophobicContact CG2-CD1 4.4Å; V44-I46 HydrophobicContact CG2-CG1 4.17Å; I46-V79 HydrophobicContact CG2-CG1 4.33Å; I46-I81 HydrophobicContact CD1-CD1 3.41Å; I46-I81 VanDerWaalsContact CD1-CD1 3.41Å; I46-I81 HydrophobicContact CD1-CG1 4.29Å; I46-I90 HydrophobicContact CD1-CD1 3.62Å; I46-I90 HydrophobicContact CD1-CG1 3.86Å; I46-I90 HydrophobicContact CD1-CG2 4.32Å; I46-I90 HydrophobicContact CG1-CD1 3.83Å; I46-I90 HydrophobicContact CG2-CG2 3.95Å; I46-W92 HydrophobicContact CG2-CZ2 3.82Å
47L89.3Confident85.6Confident26 Ų2636.4 Ų36.414%0.13618%0.18CC..EExtended strand (participates in β ladder)trans-109.3146.3175.7-67.678.7000110.1Y24 K49 G50 I51 F58 W92Y24-L47 VanDerWaalsContact O-CA 3.25Å; Y24-L47 WeakPolarHBondContact O-CA 3.36Å; L47-K49 HydrophobicContact CB-CG 4.15Å; L47-K49 PolarHBondContact O-N 3.13Å; L47-G50 PolarHBondContact O-N 2.72Å; L47-I51 HydrophobicContact CB-CB 4.12Å; L47-I51 HydrophobicContact CD1-CB 4.1Å; L47-I51 HydrophobicContact CD1-CG2 4.04Å; L47-I51 WeakPolarHBondContact CD1-O 3.11Å; L47-I51 HydrophobicContact CD2-CB 4.39Å; L47-I51 HydrophobicContact CG-CB 4.43Å; L47-I51 PolarHBondContact N-O 2.83Å; L47-F58 HydrophobicContact CD1-CD2 4Å; L47-F58 HydrophobicContact CD1-CE2 3.63Å; L47-W92 PolarHBondContact O-NE1 2.66Å
48S88.8Confident84.8Confident5 Ų536.8 Ų36.84%0.03518%0.183CC..THydrogen-bonded Turntrans-58.9-31.8-179.862.50000112.9Y24 G50 K75 W92Y24-S48 PolarHBondContact O-N 3.08Å; S48-G50 VanDerWaalsContact C-N 3.26Å; S48-G50 PolarHBondContact O-N 2.79Å; S48-G50 VanDerWaalsContact O-N 3.16Å; S48-K75 WeakPolarHBondContact CB-O 3.32Å; S48-K75 PolarHBondContact OG-O 3Å; S48-W92 PolarHBondContact O-NE1 3.08Å
49K87.7Confident83.8Confident56 Ų5643.7 Ų43.724%0.24320%0.199CC..THydrogen-bonded Turntrans-77.515.5179.468.7171.1156.9-151.40117.5L47 I51 G72 M73 D74L47-K49 HydrophobicContact CB-CG 4.15Å; L47-K49 PolarHBondContact O-N 3.13Å; K49-I51 HydrophobicContact CD-CD1 3.92Å; K49-I51 HydrophobicContact CG-CD1 4.05Å; K49-I51 HydrophobicContact CG-CG1 4.12Å; K49-G72 WeakPolarHBondContact CB-O 3.47Å; K49-G72 WeakPolarHBondContact O-CA 3.39Å; K49-G72 PolarHBondContact O-N 2.95Å; K49-M73 WeakPolarHBondContact CB-O 3.34Å; K49-D74 WeakPolarHBondContact CB-OD1 3.46Å; K49-D74 WeakPolarHBondContact CD-OD1 3.42Å; K49-D74 WeakPolarHBondContact CE-OD1 3.43Å; K49-D74 WeakPolarHBondContact CE-OD2 3.17Å; K49-D74 WeakPolarHBondContact CG-OD1 3.26Å; K49-D74 IonicContact NZ-OD1 2.66Å; K49-D74 PolarHBondContact NZ-OD1 2.82Å; K49-D74 IonicContact NZ-OD2 3.28Å; K49-D74 PolarHBondContact NZ-OD2 3.17Å
50G91.3Very high82.6Confident0 Ų046.2 Ų46.20%021%0.209CC..THydrogen-bonded Turntrans83.134.2178.400000114.5L47 S48 E68 V69 L95L47-G50 PolarHBondContact O-N 2.72Å; S48-G50 VanDerWaalsContact C-N 3.26Å; S48-G50 PolarHBondContact O-N 2.79Å; S48-G50 VanDerWaalsContact O-N 3.16Å; G50-E68 WeakPolarHBondContact O-CA 3.09Å; G50-V69 WeakPolarHBondContact O-CG2 3.06Å; G50-V69 PolarHBondContact O-N 3.44Å; G50-L95 VanDerWaalsContact CA-CD1 3.42Å
51I91.5Very high80.9Confident14 Ų1442.8 Ų42.87%0.07220%0.203CC..EExtended strand (participates in β ladder)trans-120.8135.4176.3-60.5178.7000110.4L47 K49 F58 K66 I67 E68L47-I51 HydrophobicContact CB-CB 4.12Å; L47-I51 HydrophobicContact CD1-CB 4.1Å; L47-I51 HydrophobicContact CD1-CG2 4.04Å; L47-I51 WeakPolarHBondContact CD1-O 3.11Å; L47-I51 HydrophobicContact CD2-CB 4.39Å; L47-I51 HydrophobicContact CG-CB 4.43Å; L47-I51 PolarHBondContact N-O 2.83Å; K49-I51 HydrophobicContact CD-CD1 3.92Å; K49-I51 HydrophobicContact CG-CD1 4.05Å; K49-I51 HydrophobicContact CG-CG1 4.12Å; I51-F58 HydrophobicContact CG2-CE2 4.33Å; I51-F58 HydrophobicContact CG2-CZ 3.97Å; I51-K66 HydrophobicContact CD1-CD 4.45Å; I51-K66 HydrophobicContact CG2-CD 3.8Å; I51-K66 HydrophobicContact CG2-CG 3.52Å; I51-I67 CarbonylContact C-O 3.51Å; I51-I67 WeakPolarHBondContact CA-O 3.37Å; I51-E68 HydrophobicContact CD1-CG 4.4Å; I51-E68 HydrophobicContact CG1-CB 4.16Å; I51-E68 HydrophobicContact CG1-CG 4.02Å
52I92.7Very high79.4Confident0 Ų042 Ų420%021%0.207CC..EExtended strand (participates in β ladder)trans-114.9130.9169.8-49166.5000108.2V44 N45 K66 I67 I90 W92 C113 I115V44-I52 HydrophobicContact CB-CG2 4.02Å; V44-I52 HydrophobicContact CG1-CG2 4.28Å; N45-I52 CarbonylContact O-C 3.58Å; N45-I52 VanDerWaalsContact O-CA 3.3Å; N45-I52 WeakPolarHBondContact O-CA 3.41Å; I52-K66 CarbonylContact O-C 3.57Å; I52-K66 WeakPolarHBondContact O-CA 3.38Å; I52-I67 HydrophobicContact CB-CB 4.22Å; I52-I67 PolarHBondContact N-O 2.68Å; I52-I67 PolarHBondContact O-N 3.14Å; I52-I90 HydrophobicContact CD1-CD1 3.63Å; I52-I90 HydrophobicContact CG1-CD1 3.96Å; I52-I90 HydrophobicContact CG2-CD1 4.45Å; I52-W92 HydrophobicContact CD1-CH2 3.88Å; I52-W92 HydrophobicContact CG1-CH2 3.63Å; I52-W92 HydrophobicContact CG1-CZ2 4.23Å; I52-C113 HydrophobicContact CD1-CB 3.95Å; I52-C113 VanDerWaalsContact CD1-SG 3.55Å; I52-I115 HydrophobicContact CD1-CD1 4.35Å; I52-I115 HydrophobicContact CG2-CD1 4.44Å
53G90.9Very high78.2Confident1 Ų141 Ų411%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-106.3139.8166.800000111.4V44 N45 K65V44-G53 CarbonylContact C-O 3.5Å; V44-G53 WeakPolarHBondContact CA-O 3.49Å; V44-G53 WeakPolarHBondContact CB-O 3.49Å; N45-G53 PolarHBondContact N-O 3.2Å; N45-G53 PolarHBondContact O-N 2.83Å; G53-K65 CarbonylContact C-O 3.56Å; G53-K65 WeakPolarHBondContact CA-O 3.42Å
54I90Very high77.2Confident13 Ų1341.1 Ų41.17%0.06721%0.208CC..EExtended strand (participates in β ladder)trans-98.8123.9176.1-56.5170.5000109.1I34 Y36 Y41 K65 I67I34-I54 HydrophobicContact CB-CG2 4.41Å; I34-I54 HydrophobicContact CG2-CD1 4.22Å; I34-I54 HydrophobicContact CG2-CG2 4.1Å; Y36-I54 HydrophobicContact CD2-CD1 3.77Å; Y36-I54 HydrophobicContact CE2-CD1 4.15Å; Y41-I54 HydrophobicContact CD2-CG2 3.66Å; Y41-I54 HydrophobicContact CG-CG2 3.69Å; I54-K65 HydrophobicContact CB-CB 3.89Å; I54-K65 HydrophobicContact CB-CD 4.4Å; I54-K65 PolarHBondContact N-O 3.33Å; I54-K65 WeakPolarHBondContact O-CD 3.37Å; I54-K65 VanDerWaalsContact O-CE 3.23Å; I54-K65 WeakPolarHBondContact O-CE 3.49Å; I54-I67 HydrophobicContact CD1-CD1 4.33Å
55G85.3Confident76.9Confident3 Ų342.2 Ų42.23%0.03121%0.213CC..SBendtrans99.4179.6-178.400000114.3Y41 T43 N45Y41-G55 VanDerWaalsContact CD1-CA 3.45Å; T43-G55 WeakPolarHBondContact O-CA 3.15Å; T43-G55 PolarHBondContact O-N 3.36Å; N45-G55 PolarHBondContact ND2-O 2.91Å
56R68.7Low76.9Confident186 Ų18643.5 Ų43.570%0.70222%0.218SC*.SBendtrans-79.5128.6178-60.8-173.9-173.3169.23.7110.3D42 T43D42-R56 IonicContact OD2-NH2 2.68Å; D42-R56 PolarHBondContact OD2-NH2 3.25Å; T43-R56 HydrophobicContact CG2-CG 4.16Å; T43-R56 WeakPolarHBondContact OG1-CG 3.41Å; T43-R56 PolarHBondContact OG1-N 2.99Å
57S60.7Low77Confident73 Ų7343.5 Ų43.551%0.5122%0.219SC..  trans67.4110.8172.5-590000117.7R59S57-R59 PolarHBondContact O-N 3.18Å; S57-R59 VanDerWaalsContact O-N 3.1Å
58F57Low77.1Confident50 Ų5042.9 Ų42.922%0.21922%0.215CC..  trans-75.652.1148.1-77.1-75.2000111N45 L47 I51 K66N45-F58 HydrophobicContact CB-CD2 3.7Å; N45-F58 HydrophobicContact CB-CE2 3.92Å; L47-F58 HydrophobicContact CD1-CD2 4Å; L47-F58 HydrophobicContact CD1-CE2 3.63Å; I51-F58 HydrophobicContact CG2-CE2 4.33Å; I51-F58 HydrophobicContact CG2-CZ 3.97Å; F58-K66 HydrophobicContact CE1-CB 4.18Å; F58-K66 HydrophobicContact CE1-CG 4.14Å; F58-K66 HydrophobicContact CZ-CB 4.32Å; F58-K66 HydrophobicContact CZ-CG 4Å
59R53.8Low77.4Confident179 Ų17942.6 Ų42.668%0.67521%0.213SC*.  trans-100141.1173.3-70.3-168.6179.2-1620108.2S57S57-R59 PolarHBondContact O-N 3.18Å; S57-R59 VanDerWaalsContact O-N 3.1Å
60H53.2Low77.4Confident98 Ų9840 Ų4045%0.45420%0.202SC..SBendtrans-44.6143.1-175-46.9-47.2000111.8D146 A148 I157H60-D146 IonicContact ND1-OD2 2.72Å; H60-A148 HydrophobicContact CB-CB 3.96Å; H60-I157 HydrophobicContact CB-CG1 4.37Å; H60-I157 WeakPolarHBondContact CE1-CD1 3.23Å; H60-I157 WeakPolarHBondContact ND1-CD1 3.47Å; H60-I157 WeakPolarHBondContact ND1-CG1 3.23Å
61S51.7Low77.1Confident69 Ų6944 Ų4448%0.48322%0.223SC..SBendtrans79.343.2-178.7-500000113.5D146 A148S61-D146 CarbonylContact C-O 3.53Å; S61-D146 WeakPolarHBondContact CA-O 3.27Å; S61-D146 PolarHBondContact N-O 2.82Å; S61-D146 PolarHBondContact N-OD1 2.99Å; S61-A148 PolarHBondContact OG-N 2.82Å
62G60Low76.8Confident23 Ų2343.8 Ų43.824%0.23722%0.224CC..SBendtrans-146.5167.318000000114.2M64 Y145 D146G62-M64 PolarHBondContact O-N 3.41Å; G62-Y145 CarbonylContact O-C 3.57Å; G62-Y145 VanDerWaalsContact O-CA 3.23Å; G62-Y145 WeakPolarHBondContact O-CA 3.32Å; G62-D146 PolarHBondContact N-O 2.93Å; G62-D146 PolarHBondContact N-OD1 2.76Å; G62-D146 PolarHBondContact O-N 2.95Å
63A65.4Low76.2Confident50 Ų5045.9 Ų45.941%0.41324%0.235SC..BIsolated β-bridgetrans-69.2120.8177.500000111.3K65 G144A63-K65 VanDerWaalsContact CB-NZ 3.3Å; A63-K65 PolarHBondContact O-N 3.22Å; A63-K65 VanDerWaalsContact O-N 3.15Å; A63-G144 CarbonylContact C-O 3.48Å; A63-G144 WeakPolarHBondContact CA-O 3.45Å
64M71.6Confident75.6Confident13 Ų1349 Ų496%0.06425%0.251CS..  trans-80.185.4-179.2-67.7-179.764.800111.2G62 K66 D143 G144 D146 K159G62-M64 PolarHBondContact O-N 3.41Å; M64-K66 PolarHBondContact O-N 3.27Å; M64-D143 CarbonylContact O-C 3.6Å; M64-D143 VanDerWaalsContact O-CA 3.23Å; M64-D143 WeakPolarHBondContact O-CA 3.44Å; M64-G144 PolarHBondContact N-O 3.15Å; M64-G144 PolarHBondContact O-N 2.99Å; M64-D146 HydrophobicContact CG-CB 4.12Å; M64-D146 HydrophobicContact SD-CB 3.96Å; M64-K159 HydrophobicContact CE-CB 4.11Å; M64-K159 HydrophobicContact CE-CD 3.87Å; M64-K159 HydrophobicContact CE-CG 4.01Å; M64-K159 HydrophobicContact SD-CB 3.7Å; M64-K159 HydrophobicContact SD-CD 4.31Å; M64-K159 HydrophobicContact SD-CG 3.76Å
65K85.8Confident75Confident24 Ų2452.3 Ų52.310%0.10427%0.265CS..  trans-93.785.2175.9-59.4172.2-105.3-77.40110.5Y36 Y41 G53 I54 A63Y36-K65 HydrophobicContact CD1-CB 4.48Å; Y36-K65 HydrophobicContact CD1-CD 3.68Å; Y36-K65 HydrophobicContact CD1-CG 3.77Å; Y36-K65 HydrophobicContact CE1-CB 4.11Å; Y36-K65 HydrophobicContact CE1-CD 3.94Å; Y36-K65 HydrophobicContact CE1-CG 3.47Å; Y36-K65 VanDerWaalsContact CE1-CG 3.47Å; Y36-K65 HydrophobicContact CE2-CB 4.37Å; Y36-K65 HydrophobicContact CG-CD 4.18Å; Y36-K65 HydrophobicContact CG-CG 4.43Å; Y41-K65 HydrophobicContact CD2-CD 4.33Å; Y41-K65 HydrophobicContact CE1-CD 4.24Å; Y41-K65 HydrophobicContact CE2-CD 3.61Å; Y41-K65 WeakPolarHBondContact OH-CE 3.18Å; Y41-K65 PolarHBondContact OH-NZ 3.16Å; G53-K65 CarbonylContact C-O 3.56Å; G53-K65 WeakPolarHBondContact CA-O 3.42Å; I54-K65 HydrophobicContact CB-CB 3.89Å; I54-K65 HydrophobicContact CB-CD 4.4Å; I54-K65 PolarHBondContact N-O 3.33Å; I54-K65 WeakPolarHBondContact O-CD 3.37Å; I54-K65 VanDerWaalsContact O-CE 3.23Å; I54-K65 WeakPolarHBondContact O-CE 3.49Å; A63-K65 VanDerWaalsContact CB-NZ 3.3Å; A63-K65 PolarHBondContact O-N 3.22Å; A63-K65 VanDerWaalsContact O-N 3.15Å
66K88.5Confident74.3Confident30 Ų3055.6 Ų55.613%0.1328%0.281CS..EExtended strand (participates in β ladder)trans-119.2134.6-163-167.1-176.372.2161.20112.5I51 I52 F58 M64 E68 I141 T142I51-K66 HydrophobicContact CD1-CD 4.45Å; I51-K66 HydrophobicContact CG2-CD 3.8Å; I51-K66 HydrophobicContact CG2-CG 3.52Å; I52-K66 CarbonylContact O-C 3.57Å; I52-K66 WeakPolarHBondContact O-CA 3.38Å; F58-K66 HydrophobicContact CE1-CB 4.18Å; F58-K66 HydrophobicContact CE1-CG 4.14Å; F58-K66 HydrophobicContact CZ-CB 4.32Å; F58-K66 HydrophobicContact CZ-CG 4Å; M64-K66 PolarHBondContact O-N 3.27Å; K66-E68 WeakPolarHBondContact CE-OE2 3.22Å; K66-E68 IonicContact NZ-OE2 3.71Å; K66-E68 PolarHBondContact NZ-OE2 3.4Å; K66-I141 CarbonylContact O-C 3.6Å; K66-I141 WeakPolarHBondContact O-CA 3.44Å; K66-T142 PolarHBondContact N-O 2.78Å; K66-T142 PolarHBondContact O-N 2.84Å
67I93Very high74.6Confident1 Ų147.1 Ų47.11%0.00525%0.252CS..EExtended strand (participates in β ladder)trans-113.3113.7162.5-53.9165000106.3I51 I52 I54 V69 I115 I121 I141I51-I67 CarbonylContact C-O 3.51Å; I51-I67 WeakPolarHBondContact CA-O 3.37Å; I52-I67 HydrophobicContact CB-CB 4.22Å; I52-I67 PolarHBondContact N-O 2.68Å; I52-I67 PolarHBondContact O-N 3.14Å; I54-I67 HydrophobicContact CD1-CD1 4.33Å; I67-V69 HydrophobicContact CG2-CG1 3.96Å; I67-I115 HydrophobicContact CD1-CD1 3.93Å; I67-I115 HydrophobicContact CD1-CG1 4.37Å; I67-I121 HydrophobicContact CD1-CD1 3.84Å; I67-I141 HydrophobicContact CG1-CG1 4.36Å; I67-I141 HydrophobicContact CG1-CG2 4.49Å; I67-I141 HydrophobicContact CG2-CG1 4.32Å
68E92.6Very high75.7Confident12 Ų1243.9 Ų43.96%0.05623%0.23CC..EExtended strand (participates in β ladder)trans-105.5107.9173.8177.5173.2-164.500106.1G50 I51 K66 K138 L139 T140G50-E68 WeakPolarHBondContact O-CA 3.09Å; I51-E68 HydrophobicContact CD1-CG 4.4Å; I51-E68 HydrophobicContact CG1-CB 4.16Å; I51-E68 HydrophobicContact CG1-CG 4.02Å; K66-E68 WeakPolarHBondContact CE-OE2 3.22Å; K66-E68 IonicContact NZ-OE2 3.71Å; K66-E68 PolarHBondContact NZ-OE2 3.4Å; E68-K138 IonicContact OE1-NZ 2.77Å; E68-K138 PolarHBondContact OE1-NZ 3.25Å; E68-K138 VanDerWaalsContact OE2-CE 3.3Å; E68-K138 WeakPolarHBondContact OE2-CE 3.08Å; E68-K138 IonicContact OE2-NZ 2.95Å; E68-K138 PolarHBondContact OE2-NZ 3.26Å; E68-L139 CarbonylContact O-C 3.58Å; E68-L139 VanDerWaalsContact O-CA 3.27Å; E68-L139 WeakPolarHBondContact O-CA 3.3Å; E68-T140 PolarHBondContact N-O 2.83Å; E68-T140 PolarHBondContact O-N 3.36Å; E68-T140 PolarHBondContact OE2-OG1 2.78Å
69V93.3Very high77.3Confident0 Ų041.5 Ų41.50%022%0.22CC..  trans-84.5-25-173.9-55.60000111.9G50 I67 W92 V111 C113 I123 K138G50-V69 WeakPolarHBondContact O-CG2 3.06Å; G50-V69 PolarHBondContact O-N 3.44Å; I67-V69 HydrophobicContact CG2-CG1 3.96Å; V69-W92 HydrophobicContact CG1-CH2 4.48Å; V69-W92 HydrophobicContact CG1-CZ3 4.25Å; V69-W92 HydrophobicContact CG2-CE3 3.91Å; V69-W92 HydrophobicContact CG2-CH2 4.16Å; V69-W92 HydrophobicContact CG2-CZ3 3.73Å; V69-V111 HydrophobicContact CB-CG1 4.01Å; V69-V111 HydrophobicContact CG2-CB 4.38Å; V69-V111 HydrophobicContact CG2-CG1 3.87Å; V69-C113 HydrophobicContact CG1-CB 3.8Å; V69-I123 HydrophobicContact CB-CG2 4.43Å; V69-I123 HydrophobicContact CG1-CG1 4.3Å; V69-K138 CarbonylContact C-O 3.45Å; V69-K138 VanDerWaalsContact C-O 3.25Å
70F89.2Confident79Confident0 Ų034.8 Ų34.80%020%0.196CC..SBendtrans-158.4159.8177.6-152-95.8000109.8G72 L95 I97 A109 V111 F125 I128 K138 I172F70-G72 VanDerWaalsContact C-N 3.29Å; F70-G72 PolarHBondContact O-N 2.94Å; F70-L95 HydrophobicContact CB-CD1 4.38Å; F70-L95 HydrophobicContact CB-CD2 3.63Å; F70-L95 HydrophobicContact CD1-CD2 3.25Å; F70-L95 HydrophobicContact CE1-CD2 4.14Å; F70-L95 HydrophobicContact CG-CD2 3.68Å; F70-I97 HydrophobicContact CD1-CD1 4.41Å; F70-I97 HydrophobicContact CD1-CG1 4.28Å; F70-I97 HydrophobicContact CE1-CD1 3.48Å; F70-I97 VanDerWaalsContact CE1-CD1 3.48Å; F70-I97 HydrophobicContact CE1-CG1 3.67Å; F70-I97 HydrophobicContact CE1-CG2 4.26Å; F70-I97 HydrophobicContact CZ-CD1 3.9Å; F70-A109 HydrophobicContact CE1-CB 4.46Å; F70-A109 HydrophobicContact CZ-CB 4.45Å; F70-V111 HydrophobicContact CB-CG2 4.42Å; F70-V111 HydrophobicContact CD2-CG2 4.27Å; F70-F125 HydrophobicContact CD2-CE1 4.27Å; F70-I128 HydrophobicContact CD2-CD1 4.21Å; F70-I128 HydrophobicContact CE2-CD1 3.73Å; F70-I128 HydrophobicContact CE2-CG2 4.12Å; F70-I128 HydrophobicContact CZ-CD1 4.45Å; F70-I128 HydrophobicContact CZ-CG2 4.18Å; F70-K138 CarbonylContact C-O 3.25Å; F70-K138 WeakPolarHBondContact CA-O 3.36Å; F70-K138 PolarHBondContact N-O 2.81Å; F70-K138 VanDerWaalsContact N-O 3.13Å; F70-I172 HydrophobicContact CD2-CG2 4.09Å; F70-I172 HydrophobicContact CE2-CG2 3.69Å
71N84.2Confident80.9Confident86 Ų8630.8 Ų30.846%0.4618%0.178SC..  trans-87.468.8172.1-172.626.7000109.9G136 K138N71-G136 WeakPolarHBondContact CB-O 3.18Å; N71-K138 HydrophobicContact CB-CB 4.03Å
72G84.6Confident82.8Confident8 Ų828.8 Ų28.88%0.08216%0.161CC..  trans-80.5170.2178.600000113.3K49 F70 S96K49-G72 WeakPolarHBondContact CB-O 3.47Å; K49-G72 WeakPolarHBondContact O-CA 3.39Å; K49-G72 PolarHBondContact O-N 2.95Å; F70-G72 VanDerWaalsContact C-N 3.29Å; F70-G72 PolarHBondContact O-N 2.94Å; G72-S96 CarbonylContact C-O 3.47Å; G72-S96 WeakPolarHBondContact CA-O 3.11Å
73M81.5Confident84.4Confident45 Ų4529.7 Ų29.722%0.22216%0.161CC..  trans-93.9150168.7-62.7-162.9-70.200111.7K49 K75 S96 I97 S98K49-M73 WeakPolarHBondContact CB-O 3.34Å; M73-K75 HydrophobicContact CB-CG 4.33Å; M73-K75 HydrophobicContact CE-CD 4Å; M73-K75 PolarHBondContact O-N 3.13Å; M73-S96 WeakPolarHBondContact CE-OG 3.25Å; M73-S96 PolarHBondContact N-O 2.96Å; M73-I97 WeakPolarHBondContact CE-O 3.26Å; M73-S98 VanDerWaalsContact CG-OG 3.27Å; M73-S98 WeakPolarHBondContact CG-OG 3.29Å; M73-S98 VanDerWaalsContact SD-CA 3.56Å; M73-S98 PolarHBondContact SD-OG 2.88Å
74D76.8Confident85.8Confident65 Ų6528.8 Ų28.835%0.34815%0.15SC..SBendtrans-75.973.6171.5-69-45.2000109.3Y24 K49Y24-D74 HydrophobicContact CD2-CB 4.36Å; Y24-D74 HydrophobicContact CG-CB 4.19Å; K49-D74 WeakPolarHBondContact CB-OD1 3.46Å; K49-D74 WeakPolarHBondContact CD-OD1 3.42Å; K49-D74 WeakPolarHBondContact CE-OD1 3.43Å; K49-D74 WeakPolarHBondContact CE-OD2 3.17Å; K49-D74 WeakPolarHBondContact CG-OD1 3.26Å; K49-D74 IonicContact NZ-OD1 2.66Å; K49-D74 PolarHBondContact NZ-OD1 2.82Å; K49-D74 IonicContact NZ-OD2 3.28Å; K49-D74 PolarHBondContact NZ-OD2 3.17Å
75K78.3Confident86.8Confident83 Ų8333.5 Ų33.536%0.36118%0.175SC..SBendtrans-123169.4175.4-77.5-172.2-179.31790111.1S48 M73 G77 E106S48-K75 WeakPolarHBondContact CB-O 3.32Å; S48-K75 PolarHBondContact OG-O 3Å; M73-K75 HydrophobicContact CB-CG 4.33Å; M73-K75 HydrophobicContact CE-CD 4Å; M73-K75 PolarHBondContact O-N 3.13Å; K75-G77 PolarHBondContact O-N 2.93Å; K75-E106 WeakPolarHBondContact CD-OE1 3.45Å; K75-E106 WeakPolarHBondContact CE-OE1 3.48Å; K75-E106 IonicContact NZ-OE1 2.83Å; K75-E106 PolarHBondContact NZ-OE1 2.87Å; K75-E106 IonicContact NZ-OE2 3.39Å; K75-E106 PolarHBondContact NZ-OE2 3.38Å
76D71.2Confident87.2Confident72 Ų7237.3 Ų37.339%0.38520%0.197SC..  trans-56.7125.9172.8-71.7-2.4000109.4G20 N21G20-D76 VanDerWaalsContact C-OD1 3.23Å; N21-D76 PolarHBondContact N-OD1 2.94Å; N21-D76 PolarHBondContact OD1-OD2 3.46Å
77G75.5Confident87.5Confident8 Ų836.5 Ų36.58%0.08219%0.193CC..  trans-150.9160.9-177.400000109.7W19 K75W19-G77 PolarHBondContact N-O 3.12Å; W19-G77 VanDerWaalsContact N-O 3.14Å; K75-G77 PolarHBondContact O-N 2.93Å
78G83.5Confident87.6Confident5 Ų536.4 Ų36.45%0.05219%0.193CC..EExtended strand (participates in β ladder)trans-93137.2168.500000110.2L17 I93L17-G78 WeakPolarHBondContact O-CA 3.27Å; G78-I93 VanDerWaalsContact O-CG1 3.26Å; G78-I93 WeakPolarHBondContact O-CG1 3.44Å; G78-I93 PolarHBondContact O-N 2.85Å
79V89.3Confident87.7Confident1 Ų136 Ų361%0.00619%0.192CC..EExtended strand (participates in β ladder)trans-126.1125.8168.2175.50000109.1L17 W19 I46 I81 I90 K91 W92L17-V79 WeakPolarHBondContact CA-O 3.16Å; L17-V79 HydrophobicContact CB-CB 4.4Å; L17-V79 WeakPolarHBondContact CB-O 3.44Å; L17-V79 PolarHBondContact N-O 2.72Å; L17-V79 PolarHBondContact O-N 3.49Å; W19-V79 HydrophobicContact CZ2-CG2 4.31Å; I46-V79 HydrophobicContact CG2-CG1 4.33Å; V79-I81 HydrophobicContact CG1-CD1 4.36Å; V79-I81 HydrophobicContact CG1-CG1 3.93Å; V79-I90 HydrophobicContact CG1-CG2 3.56Å; V79-K91 CarbonylContact C-O 3.6Å; V79-K91 VanDerWaalsContact CA-O 3.25Å; V79-K91 WeakPolarHBondContact CA-O 3.25Å; V79-W92 HydrophobicContact CG2-CG 3.97Å
80E91Very high87.8Confident37 Ų3736.1 Ų36.117%0.17319%0.192CC..EExtended strand (participates in β ladder)trans-101135.9173.4-68.1168.3-177.700109.5Y14 K16 I90 K91 I93Y14-E80 HydrophobicContact CD1-CB 4.06Å; K16-E80 HydrophobicContact CG-CG 4.29Å; E80-I90 CarbonylContact O-C 3.59Å; E80-I90 WeakPolarHBondContact O-CA 3.47Å; E80-K91 HydrophobicContact CB-CB 4.29Å; E80-K91 PolarHBondContact N-O 3.27Å; E80-K91 PolarHBondContact O-N 3.28Å; E80-I93 HydrophobicContact CG-CG2 4.15Å
81I91.5Very high88Confident15 Ų1537.4 Ų37.48%0.07720%0.198CC..EExtended strand (participates in β ladder)trans-128.6132.1-174.8-59.2-178.7000110G15 L17 L28 I46 V79 L88 A89G15-I81 PolarHBondContact N-O 3.35Å; G15-I81 PolarHBondContact O-N 2.89Å; L17-I81 HydrophobicContact CD1-CD1 3.35Å; L17-I81 HydrophobicContact CD1-CG1 4.31Å; L17-I81 HydrophobicContact CG-CD1 4.08Å; L28-I81 HydrophobicContact CD2-CD1 4.42Å; L28-I81 HydrophobicContact CD2-CG2 3.8Å; I46-I81 HydrophobicContact CD1-CD1 3.41Å; I46-I81 VanDerWaalsContact CD1-CD1 3.41Å; I46-I81 HydrophobicContact CD1-CG1 4.29Å; V79-I81 HydrophobicContact CG1-CD1 4.36Å; V79-I81 HydrophobicContact CG1-CG1 3.93Å; I81-L88 HydrophobicContact CG2-CD1 3.83Å; I81-A89 WeakPolarHBondContact CA-O 3.38Å
82M92.9Very high88.5Confident27 Ų2733.4 Ų33.413%0.13318%0.177CC..EExtended strand (participates in β ladder)trans-122.9114.8166.7-172.2-174.5-166.800108.7E13 Y14 T84 F87 L88 A89E13-M82 HydrophobicContact CB-CE 4.09Å; E13-M82 HydrophobicContact CG-CE 4.4Å; Y14-M82 HydrophobicContact CD1-CB 3.72Å; Y14-M82 HydrophobicContact CE1-CB 3.58Å; Y14-M82 HydrophobicContact CG-CB 4.41Å; M82-T84 HydrophobicContact CE-CG2 3.94Å; M82-T84 HydrophobicContact CG-CG2 3.96Å; M82-T84 HydrophobicContact SD-CG2 4.37Å; M82-F87 HydrophobicContact CB-CE2 4.48Å; M82-F87 HydrophobicContact CE-CZ 4.11Å; M82-F87 HydrophobicContact CG-CE2 4.17Å; M82-F87 HydrophobicContact CG-CZ 4.47Å; M82-F87 HydrophobicContact SD-CE2 3.65Å; M82-F87 HydrophobicContact SD-CZ 3.6Å; M82-F87 VanDerWaalsContact SD-CZ 3.6Å; M82-L88 CarbonylContact O-C 3.56Å; M82-L88 WeakPolarHBondContact O-CA 3.49Å; M82-A89 HydrophobicContact CB-CB 4.25Å; M82-A89 PolarHBondContact N-O 3.3Å; M82-A89 PolarHBondContact O-N 2.83Å
83N93.1Very high88.7Confident42 Ų4234.3 Ų34.323%0.22518%0.179CC..EExtended strand (participates in β ladder)trans-113.4110-178.3-174.211.5000108.9T29 L31 L88T29-N83 PolarHBondContact O-ND2 2.9Å; L31-N83 VanDerWaalsContact CD1-O 3.26Å; L31-N83 WeakPolarHBondContact CD1-O 3.01Å; L31-N83 PolarHBondContact N-OD1 3.47Å; L31-N83 VanDerWaalsContact N-OD1 3.11Å; N83-L88 HydrophobicContact CB-CD1 4.01Å
84T93.9Very high89Confident30 Ų3036 Ų3618%0.18419%0.189CC..  trans-122.9169.7-179.174.50000110F32 M82 N86 F87F32-T84 VanDerWaalsContact CD1-O 3.26Å; F32-T84 WeakPolarHBondContact CD1-O 3.3Å; M82-T84 HydrophobicContact CE-CG2 3.94Å; M82-T84 HydrophobicContact CG-CG2 3.96Å; M82-T84 HydrophobicContact SD-CG2 4.37Å; T84-N86 PolarHBondContact O-N 3.39Å; T84-N86 VanDerWaalsContact O-N 3.16Å; T84-N86 PolarHBondContact OG1-N 2.93Å; T84-F87 HydrophobicContact CG2-CE1 4.08Å; T84-F87 HydrophobicContact CG2-CE2 4.28Å; T84-F87 HydrophobicContact CG2-CZ 3.89Å; T84-F87 PolarHBondContact N-O 2.88Å; T84-F87 WeakPolarHBondContact OG1-CD1 3.49Å; T84-F87 PolarHBondContact OG1-N 3.13Å; T84-F87 PolarHBondContact OG1-O 3.18Å
85N93.9Very high89.6Confident112 Ų11233 Ų3360%0.59917%0.173SC*.SBendtrans-63.7-17.4173-66.2-30.3000113.6
86N93.3Very high89.9Confident104 Ų10429.2 Ų29.256%0.55616%0.157SC*.SBendtrans-105.5-27.9-173.1-66.5-29.5000113.2T84 S117T84-N86 PolarHBondContact O-N 3.39Å; T84-N86 VanDerWaalsContact O-N 3.16Å; T84-N86 PolarHBondContact OG1-N 2.93Å; N86-S117 WeakPolarHBondContact O-CB 2.97Å; N86-S117 PolarHBondContact O-N 2.79Å; N86-S117 PolarHBondContact O-OG 2.74Å
87F94.5Very high90.4Very high13 Ų1326 Ų266%0.05714%0.14CC..EExtended strand (participates in β ladder)trans-162.1155.6-17964.6-87.4000111.7M1 I5 F32 M82 T84 A89 I114 I115 Y116M1-F87 HydrophobicContact CE-CD1 3.33Å; M1-F87 HydrophobicContact CE-CE1 3.22Å; M1-F87 HydrophobicContact CE-CG 4.35Å; M1-F87 HydrophobicContact CE-CZ 4.16Å; I5-F87 HydrophobicContact CD1-CD2 4.3Å; I5-F87 HydrophobicContact CD1-CE1 4.42Å; I5-F87 HydrophobicContact CD1-CE2 3.8Å; I5-F87 HydrophobicContact CD1-CZ 3.86Å; I5-F87 HydrophobicContact CG1-CE2 4.45Å; I5-F87 HydrophobicContact CG1-CZ 4.35Å; F32-F87 VanDerWaalsContact CE1-C 3.41Å; M82-F87 HydrophobicContact CB-CE2 4.48Å; M82-F87 HydrophobicContact CE-CZ 4.11Å; M82-F87 HydrophobicContact CG-CE2 4.17Å; M82-F87 HydrophobicContact CG-CZ 4.47Å; M82-F87 HydrophobicContact SD-CE2 3.65Å; M82-F87 HydrophobicContact SD-CZ 3.6Å; M82-F87 VanDerWaalsContact SD-CZ 3.6Å; T84-F87 HydrophobicContact CG2-CE1 4.08Å; T84-F87 HydrophobicContact CG2-CE2 4.28Å; T84-F87 HydrophobicContact CG2-CZ 3.89Å; T84-F87 PolarHBondContact N-O 2.88Å; T84-F87 WeakPolarHBondContact OG1-CD1 3.49Å; T84-F87 PolarHBondContact OG1-N 3.13Å; T84-F87 PolarHBondContact OG1-O 3.18Å; F87-A89 HydrophobicContact CD2-CB 4.05Å; F87-A89 HydrophobicContact CE2-CB 4.05Å; F87-I114 HydrophobicContact CB-CG2 3.93Å; F87-I114 HydrophobicContact CD2-CG2 4.01Å; F87-I114 HydrophobicContact CG-CG2 4.23Å; F87-I115 CarbonylContact C-O 3.57Å; F87-I115 WeakPolarHBondContact CA-O 3.27Å; F87-I115 WeakPolarHBondContact CB-O 3.41Å; F87-Y116 HydrophobicContact CB-CD1 3.92Å; F87-Y116 HydrophobicContact CB-CE1 4.33Å; F87-Y116 HydrophobicContact CB-CG 4.49Å
88L95Very high90Very high0 Ų028.5 Ų28.50%016%0.156CC..EExtended strand (participates in β ladder)trans-110.9116.5166.3171.265000107.9L28 T30 F32 V44 I81 M82 N83 I90 I114 I115L28-L88 HydrophobicContact CD2-CD1 3.42Å; L28-L88 VanDerWaalsContact CD2-CD1 3.42Å; L28-L88 HydrophobicContact CD2-CD2 4.12Å; L28-L88 HydrophobicContact CD2-CG 4.43Å; T30-L88 HydrophobicContact CG2-CD2 3.89Å; F32-L88 HydrophobicContact CE1-CB 4.18Å; F32-L88 HydrophobicContact CZ-CB 4.13Å; V44-L88 HydrophobicContact CG1-CD2 4.4Å; V44-L88 HydrophobicContact CG2-CD2 3.77Å; I81-L88 HydrophobicContact CG2-CD1 3.83Å; M82-L88 CarbonylContact O-C 3.56Å; M82-L88 WeakPolarHBondContact O-CA 3.49Å; N83-L88 HydrophobicContact CB-CD1 4.01Å; L88-I90 HydrophobicContact CD1-CG1 4.27Å; L88-I90 HydrophobicContact CD2-CD1 3.92Å; L88-I90 HydrophobicContact CD2-CG1 4.38Å; L88-I90 HydrophobicContact CG-CD1 4.15Å; L88-I90 HydrophobicContact CG-CG1 4.09Å; L88-I114 CarbonylContact O-C 3.47Å; L88-I114 WeakPolarHBondContact O-CA 3.09Å; L88-I115 PolarHBondContact N-O 2.97Å; L88-I115 PolarHBondContact O-N 3.06Å
89A95.8Very high88.8Confident4 Ų429.8 Ų29.83%0.03317%0.167CC..EExtended strand (participates in β ladder)trans-104.6134.3171.800000110I5 I81 M82 F87 C113 I114I5-A89 HydrophobicContact CG2-CB 4.25Å; I81-A89 WeakPolarHBondContact CA-O 3.38Å; M82-A89 HydrophobicContact CB-CB 4.25Å; M82-A89 PolarHBondContact N-O 3.3Å; M82-A89 PolarHBondContact O-N 2.83Å; F87-A89 HydrophobicContact CD2-CB 4.05Å; F87-A89 HydrophobicContact CE2-CB 4.05Å; A89-C113 CarbonylContact C-O 3.4Å; A89-C113 WeakPolarHBondContact CA-O 3.32Å; A89-I114 HydrophobicContact CB-CG1 4.07Å
90I94.8Very high87.3Confident1 Ų136.6 Ų36.61%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-131117.9178.1-57.4159.8000107I46 I52 V79 E80 L88 W92 A112 C113I46-I90 HydrophobicContact CD1-CD1 3.62Å; I46-I90 HydrophobicContact CD1-CG1 3.86Å; I46-I90 HydrophobicContact CD1-CG2 4.32Å; I46-I90 HydrophobicContact CG1-CD1 3.83Å; I46-I90 HydrophobicContact CG2-CG2 3.95Å; I52-I90 HydrophobicContact CD1-CD1 3.63Å; I52-I90 HydrophobicContact CG1-CD1 3.96Å; I52-I90 HydrophobicContact CG2-CD1 4.45Å; V79-I90 HydrophobicContact CG1-CG2 3.56Å; E80-I90 CarbonylContact O-C 3.59Å; E80-I90 WeakPolarHBondContact O-CA 3.47Å; L88-I90 HydrophobicContact CD1-CG1 4.27Å; L88-I90 HydrophobicContact CD2-CD1 3.92Å; L88-I90 HydrophobicContact CD2-CG1 4.38Å; L88-I90 HydrophobicContact CG-CD1 4.15Å; L88-I90 HydrophobicContact CG-CG1 4.09Å; I90-W92 HydrophobicContact CB-CH2 4.11Å; I90-W92 HydrophobicContact CB-CZ3 4.06Å; I90-W92 HydrophobicContact CG2-CD2 4.31Å; I90-W92 HydrophobicContact CG2-CE3 4.04Å; I90-W92 HydrophobicContact CG2-CH2 3.47Å; I90-W92 VanDerWaalsContact CG2-CH2 3.47Å; I90-W92 HydrophobicContact CG2-CZ2 3.78Å; I90-W92 HydrophobicContact CG2-CZ3 3.61Å; I90-A112 CarbonylContact O-C 3.55Å; I90-A112 WeakPolarHBondContact O-CA 3.43Å; I90-C113 PolarHBondContact N-O 2.82Å; I90-C113 PolarHBondContact O-N 2.82Å
91K94.7Very high85.8Confident28 Ų2840.6 Ų40.612%0.12222%0.22CC..EExtended strand (participates in β ladder)trans-116118.1179.1-178.6-178.7-175175.70109.3V79 E80 I93 I110 V111 A112 E126V79-K91 CarbonylContact C-O 3.6Å; V79-K91 VanDerWaalsContact CA-O 3.25Å; V79-K91 WeakPolarHBondContact CA-O 3.25Å; E80-K91 HydrophobicContact CB-CB 4.29Å; E80-K91 PolarHBondContact N-O 3.27Å; E80-K91 PolarHBondContact O-N 3.28Å; K91-I93 HydrophobicContact CD-CG2 3.99Å; K91-I93 HydrophobicContact CG-CG2 3.98Å; K91-I110 VanDerWaalsContact CE-CG2 3.46Å; K91-I110 HydrophobicContact CG-CG2 4.46Å; K91-V111 CarbonylContact C-O 3.55Å; K91-V111 WeakPolarHBondContact CA-O 3.25Å; K91-A112 HydrophobicContact CB-CB 4.19Å; K91-A112 HydrophobicContact CG-CB 4.23Å; K91-E126 WeakPolarHBondContact CE-OE2 3.38Å; K91-E126 IonicContact NZ-OE1 3.97Å; K91-E126 PolarHBondContact NZ-OE1 3.04Å; K91-E126 IonicContact NZ-OE2 3.46Å; K91-E126 PolarHBondContact NZ-OE2 3.05Å
92W93.1Very high84.3Confident2 Ų248 Ų481%0.00826%0.26CS..EExtended strand (participates in β ladder)trans-84.3111.9167.7-67.2-101.5000107.8I46 L47 S48 I52 V69 V79 I90 L95 I110 V111 C113I46-W92 HydrophobicContact CG2-CZ2 3.82Å; L47-W92 PolarHBondContact O-NE1 2.66Å; S48-W92 PolarHBondContact O-NE1 3.08Å; I52-W92 HydrophobicContact CD1-CH2 3.88Å; I52-W92 HydrophobicContact CG1-CH2 3.63Å; I52-W92 HydrophobicContact CG1-CZ2 4.23Å; V69-W92 HydrophobicContact CG1-CH2 4.48Å; V69-W92 HydrophobicContact CG1-CZ3 4.25Å; V69-W92 HydrophobicContact CG2-CE3 3.91Å; V69-W92 HydrophobicContact CG2-CH2 4.16Å; V69-W92 HydrophobicContact CG2-CZ3 3.73Å; V79-W92 HydrophobicContact CG2-CG 3.97Å; I90-W92 HydrophobicContact CB-CH2 4.11Å; I90-W92 HydrophobicContact CB-CZ3 4.06Å; I90-W92 HydrophobicContact CG2-CD2 4.31Å; I90-W92 HydrophobicContact CG2-CE3 4.04Å; I90-W92 HydrophobicContact CG2-CH2 3.47Å; I90-W92 VanDerWaalsContact CG2-CH2 3.47Å; I90-W92 HydrophobicContact CG2-CZ2 3.78Å; I90-W92 HydrophobicContact CG2-CZ3 3.61Å; W92-L95 HydrophobicContact CB-CB 3.93Å; W92-L95 HydrophobicContact CB-CD1 3.96Å; W92-L95 HydrophobicContact CD2-CD1 4.43Å; W92-L95 HydrophobicContact CG-CD1 3.81Å; W92-I110 WeakPolarHBondContact O-CA 3.22Å; W92-V111 PolarHBondContact N-O 2.83Å; W92-V111 PolarHBondContact O-N 2.94Å; W92-C113 HydrophobicContact CZ3-CB 4.05Å
93I90.3Very high83.1Confident26 Ų2654.4 Ų54.413%0.13330%0.295CS..EExtended strand (participates in β ladder)trans-87.2-24.4-177.258.1165.7000112.7G78 E80 K91 I110G78-I93 VanDerWaalsContact O-CG1 3.26Å; G78-I93 WeakPolarHBondContact O-CG1 3.44Å; G78-I93 PolarHBondContact O-N 2.85Å; E80-I93 HydrophobicContact CG-CG2 4.15Å; K91-I93 HydrophobicContact CD-CG2 3.99Å; K91-I93 HydrophobicContact CG-CG2 3.98Å; I93-I110 WeakPolarHBondContact O-CG1 3.23Å
94N86.8Confident81.8Confident82 Ų8257.8 Ų57.844%0.43931%0.31SS..EExtended strand (participates in β ladder)trans-136.467.3175.8-71-19000108.8S96 Y108N94-S96 PolarHBondContact O-N 2.84Å; N94-Y108 HydrophobicContact CB-CD1 3.94Å; N94-Y108 HydrophobicContact CB-CE1 4.39Å
95L88.5Confident80.6Confident1 Ų160.9 Ų60.91%0.00533%0.33CS..EExtended strand (participates in β ladder)trans-78.3102.9175.3-172.4122.4000108.9G50 F70 W92 I97 Y108 A109G50-L95 VanDerWaalsContact CA-CD1 3.42Å; F70-L95 HydrophobicContact CB-CD1 4.38Å; F70-L95 HydrophobicContact CB-CD2 3.63Å; F70-L95 HydrophobicContact CD1-CD2 3.25Å; F70-L95 HydrophobicContact CE1-CD2 4.14Å; F70-L95 HydrophobicContact CG-CD2 3.68Å; W92-L95 HydrophobicContact CB-CB 3.93Å; W92-L95 HydrophobicContact CB-CD1 3.96Å; W92-L95 HydrophobicContact CD2-CD1 4.43Å; W92-L95 HydrophobicContact CG-CD1 3.81Å; L95-I97 HydrophobicContact CD2-CG1 4.32Å; L95-Y108 WeakPolarHBondContact O-CA 3.46Å; L95-A109 HydrophobicContact CB-CB 4.38Å; L95-A109 WeakPolarHBondContact CB-O 3.28Å; L95-A109 HydrophobicContact CD2-CB 4.17Å; L95-A109 PolarHBondContact N-O 3.3Å; L95-A109 PolarHBondContact O-N 2.89Å
96S85.3Confident79.6Confident4 Ų458.8 Ų58.83%0.02832%0.317CS..EExtended strand (participates in β ladder)trans-61.3136.6177.8167.10000111.4G72 M73 N94 E106G72-S96 CarbonylContact C-O 3.47Å; G72-S96 WeakPolarHBondContact CA-O 3.11Å; M73-S96 WeakPolarHBondContact CE-OG 3.25Å; M73-S96 PolarHBondContact N-O 2.96Å; N94-S96 PolarHBondContact O-N 2.84Å; S96-E106 VanDerWaalsContact CB-OE1 3.28Å; S96-E106 WeakPolarHBondContact CB-OE1 3.44Å; S96-E106 PolarHBondContact OG-OE1 2.8Å
97I81Confident79Confident3 Ų356.5 Ų56.52%0.01530%0.303CS..EExtended strand (participates in β ladder)trans-120.5137.3178-51.8171000107.5F70 M73 L95 A99 E107 A109 P129 F132F70-I97 HydrophobicContact CD1-CD1 4.41Å; F70-I97 HydrophobicContact CD1-CG1 4.28Å; F70-I97 HydrophobicContact CE1-CD1 3.48Å; F70-I97 VanDerWaalsContact CE1-CD1 3.48Å; F70-I97 HydrophobicContact CE1-CG1 3.67Å; F70-I97 HydrophobicContact CE1-CG2 4.26Å; F70-I97 HydrophobicContact CZ-CD1 3.9Å; M73-I97 WeakPolarHBondContact CE-O 3.26Å; L95-I97 HydrophobicContact CD2-CG1 4.32Å; I97-A99 PolarHBondContact O-N 3.29Å; I97-A99 VanDerWaalsContact O-N 3.09Å; I97-E107 PolarHBondContact N-O 3.27Å; I97-E107 VanDerWaalsContact N-O 3.07Å; I97-A109 HydrophobicContact CD1-CB 3.73Å; I97-A109 HydrophobicContact CG1-CB 4.44Å; I97-P129 HydrophobicContact CD1-CG 3.88Å; I97-F132 HydrophobicContact CB-CE2 4.44Å; I97-F132 HydrophobicContact CG2-CD1 4.02Å; I97-F132 HydrophobicContact CG2-CD2 3.93Å; I97-F132 HydrophobicContact CG2-CE1 3.66Å; I97-F132 HydrophobicContact CG2-CE2 3.56Å; I97-F132 HydrophobicContact CG2-CG 4.16Å; I97-F132 HydrophobicContact CG2-CZ 3.45Å; I97-F132 VanDerWaalsContact CG2-CZ 3.45Å
98S68.4Low78.7Confident61 Ų6160 Ų6043%0.42732%0.316SS..  trans-58.4117.6175-56.40000109.1M73 F132M73-S98 VanDerWaalsContact CG-OG 3.27Å; M73-S98 WeakPolarHBondContact CG-OG 3.29Å; M73-S98 VanDerWaalsContact SD-CA 3.56Å; M73-S98 PolarHBondContact SD-OG 2.88Å; S98-F132 WeakPolarHBondContact O-CZ 3.3Å
99A58.5Low78.4Confident33 Ų3360 Ų6027%0.27332%0.316SS..  trans-59.9140.4162.800000108.1I97 H101 E104I97-A99 PolarHBondContact O-N 3.29Å; I97-A99 VanDerWaalsContact O-N 3.09Å; A99-H101 VanDerWaalsContact CB-O 3.27Å; A99-H101 WeakPolarHBondContact CB-O 3.45Å; A99-H101 PolarHBondContact O-N 3.04Å; A99-H101 VanDerWaalsContact O-N 3.15Å; A99-E104 HydrophobicContact CB-CB 4.06Å
100L56.1Low78.3Confident144 Ų14461.5 Ų61.575%0.75432%0.323SS*.SBendtrans-61.7-20.5177-71.4170.6000111.8
101H59.7Low78.2Confident120 Ų12061.4 Ų61.456%0.55632%0.323SS*.SBendtrans-137.5140.2-178.4-58.8-52.1000110A99 D103 E104A99-H101 VanDerWaalsContact CB-O 3.27Å; A99-H101 WeakPolarHBondContact CB-O 3.45Å; A99-H101 PolarHBondContact O-N 3.04Å; A99-H101 VanDerWaalsContact O-N 3.15Å; H101-D103 PolarHBondContact O-N 2.86Å; H101-D103 VanDerWaalsContact O-N 3.13Å; H101-E104 HydrophobicContact CB-CG 4.21Å; H101-E104 PolarHBondContact O-N 2.73Å
102D61.6Low78.2Confident172 Ų17260.6 Ų60.692%0.9232%0.321SS*.THydrogen-bonded Turntrans-63.1-17.3-177.9-70-34.8000113.6
103D67.5Low78.3Confident160 Ų16060.5 Ų60.586%0.85632%0.321SS*.THydrogen-bonded Turntrans-89.7-10.7-177.9-61.7-40.1000113.9H101H101-D103 PolarHBondContact O-N 2.86Å; H101-D103 VanDerWaalsContact O-N 3.13Å
104E65Low78.6Confident114 Ų11459.5 Ų59.553%0.53332%0.315SS..SBendtrans-87145.7-178.2-69.7-64.9159.300111.3A99 H101 E106A99-E104 HydrophobicContact CB-CB 4.06Å; H101-E104 HydrophobicContact CB-CG 4.21Å; H101-E104 PolarHBondContact O-N 2.73Å; E104-E106 PolarHBondContact O-N 2.94Å
105P69.3Low79Confident95 Ų9555.7 Ų55.762%0.61730%0.295SS*.PPolyproline II helixtrans-60.5138.9179.327.1-32.9000110.2E107P105-E107 PolarHBondContact O-N 2.83Å; P105-E107 VanDerWaalsContact O-N 3.16Å
106E73.2Confident79.3Confident67 Ų6757.4 Ų57.431%0.31330%0.302SS..PPolyproline II helixtrans-61.2121178.4-175.9160.8-160.300110.8K75 S96 E104 Y108K75-E106 WeakPolarHBondContact CD-OE1 3.45Å; K75-E106 WeakPolarHBondContact CE-OE1 3.48Å; K75-E106 IonicContact NZ-OE1 2.83Å; K75-E106 PolarHBondContact NZ-OE1 2.87Å; K75-E106 IonicContact NZ-OE2 3.39Å; K75-E106 PolarHBondContact NZ-OE2 3.38Å; S96-E106 VanDerWaalsContact CB-OE1 3.28Å; S96-E106 WeakPolarHBondContact CB-OE1 3.44Å; S96-E106 PolarHBondContact OG-OE1 2.8Å; E104-E106 PolarHBondContact O-N 2.94Å; E106-Y108 HydrophobicContact CB-CE2 4.29Å; E106-Y108 HydrophobicContact CG-CE1 4.11Å; E106-Y108 HydrophobicContact CG-CE2 4.05Å; E106-Y108 VanDerWaalsContact O-CE2 3.31Å; E106-Y108 WeakPolarHBondContact O-CE2 3.49Å; E106-Y108 PolarHBondContact OE2-OH 3.26Å
107E80.6Confident79.7Confident56 Ų5660.1 Ų60.126%0.26232%0.321SS..EExtended strand (participates in β ladder)trans-94147.2177.2-61.8-162.3134.500111.4I97 P105 P129 F132I97-E107 PolarHBondContact N-O 3.27Å; I97-E107 VanDerWaalsContact N-O 3.07Å; P105-E107 PolarHBondContact O-N 2.83Å; P105-E107 VanDerWaalsContact O-N 3.16Å; E107-P129 HydrophobicContact CB-CB 4.31Å; E107-P129 HydrophobicContact CB-CG 3.81Å; E107-P129 VanDerWaalsContact CD-CB 3.49Å; E107-P129 HydrophobicContact CG-CG 4.5Å; E107-P129 WeakPolarHBondContact OE2-CB 3.33Å; E107-P129 WeakPolarHBondContact OE2-CG 3.05Å; E107-F132 WeakPolarHBondContact OE2-CD2 3.23Å
108Y87Confident80.2Confident87 Ų8765 Ų6534%0.34135%0.347SS..EExtended strand (participates in β ladder)trans-124.9136.5-179.3-57.1-87.8000110.8N94 L95 E106N94-Y108 HydrophobicContact CB-CD1 3.94Å; N94-Y108 HydrophobicContact CB-CE1 4.39Å; L95-Y108 WeakPolarHBondContact O-CA 3.46Å; E106-Y108 HydrophobicContact CB-CE2 4.29Å; E106-Y108 HydrophobicContact CG-CE1 4.11Å; E106-Y108 HydrophobicContact CG-CE2 4.05Å; E106-Y108 VanDerWaalsContact O-CE2 3.31Å; E106-Y108 WeakPolarHBondContact O-CE2 3.49Å; E106-Y108 PolarHBondContact OE2-OH 3.26Å
109A89.9Confident81.3Confident0 Ų063.2 Ų63.20%034%0.338CS..EExtended strand (participates in β ladder)trans-95.6152.8164.400000111.7F70 L95 I97 V111 K127 I128F70-A109 HydrophobicContact CE1-CB 4.46Å; F70-A109 HydrophobicContact CZ-CB 4.45Å; L95-A109 HydrophobicContact CB-CB 4.38Å; L95-A109 WeakPolarHBondContact CB-O 3.28Å; L95-A109 HydrophobicContact CD2-CB 4.17Å; L95-A109 PolarHBondContact N-O 3.3Å; L95-A109 PolarHBondContact O-N 2.89Å; I97-A109 HydrophobicContact CD1-CB 3.73Å; I97-A109 HydrophobicContact CG1-CB 4.44Å; A109-V111 HydrophobicContact CB-CG2 4.06Å; A109-K127 CarbonylContact C-O 3.53Å; A109-K127 VanDerWaalsContact CA-O 3.23Å; A109-K127 WeakPolarHBondContact CA-O 2.98Å; A109-K127 WeakPolarHBondContact CB-O 3.41Å; A109-I128 HydrophobicContact CB-CD1 3.9Å
110I92.1Very high82.9Confident35 Ų3564 Ų6418%0.17934%0.338CS..EExtended strand (participates in β ladder)trans-113.8114.2167.2-53.2178.1000107.4K91 W92 I93 E126 K127K91-I110 VanDerWaalsContact CE-CG2 3.46Å; K91-I110 HydrophobicContact CG-CG2 4.46Å; W92-I110 WeakPolarHBondContact O-CA 3.22Å; I93-I110 WeakPolarHBondContact O-CG1 3.23Å; I110-E126 HydrophobicContact CB-CB 3.97Å; I110-E126 HydrophobicContact CB-CG 4.41Å; I110-E126 HydrophobicContact CG2-CB 3.77Å; I110-E126 HydrophobicContact CG2-CG 4.1Å; I110-E126 PolarHBondContact O-N 2.81Å; I110-K127 HydrophobicContact CB-CB 4.04Å; I110-K127 HydrophobicContact CD1-CB 4.14Å; I110-K127 HydrophobicContact CD1-CD 4.36Å; I110-K127 HydrophobicContact CG1-CB 4.03Å; I110-K127 PolarHBondContact N-O 3.33Å; I110-K127 PolarHBondContact O-N 3.24Å
111V93.3Very high84.7Confident0 Ų058.1 Ų58.10%031%0.307CS..EExtended strand (participates in β ladder)trans-133133.3-176.6-171.50000109.2V69 F70 K91 W92 A109 I123 Y124 F125 I128V69-V111 HydrophobicContact CB-CG1 4.01Å; V69-V111 HydrophobicContact CG2-CB 4.38Å; V69-V111 HydrophobicContact CG2-CG1 3.87Å; F70-V111 HydrophobicContact CB-CG2 4.42Å; F70-V111 HydrophobicContact CD2-CG2 4.27Å; K91-V111 CarbonylContact C-O 3.55Å; K91-V111 WeakPolarHBondContact CA-O 3.25Å; W92-V111 PolarHBondContact N-O 2.83Å; W92-V111 PolarHBondContact O-N 2.94Å; A109-V111 HydrophobicContact CB-CG2 4.06Å; V111-I123 HydrophobicContact CG1-CG2 3.84Å; V111-Y124 WeakPolarHBondContact CA-O 3.41Å; V111-F125 HydrophobicContact CG1-CD1 3.94Å; V111-F125 HydrophobicContact CG1-CE1 4.02Å; V111-F125 HydrophobicContact CG2-CD1 4.03Å; V111-F125 HydrophobicContact CG2-CE1 4.5Å; V111-I128 HydrophobicContact CG2-CD1 3.99Å
112A95.1Very high86.4Confident10 Ų1052.5 Ų52.58%0.08328%0.281CS..EExtended strand (participates in β ladder)trans-115.6138.5173.800000110.7I90 K91 I123 Y124I90-A112 CarbonylContact O-C 3.55Å; I90-A112 WeakPolarHBondContact O-CA 3.43Å; K91-A112 HydrophobicContact CB-CB 4.19Å; K91-A112 HydrophobicContact CG-CB 4.23Å; A112-I123 CarbonylContact O-C 3.53Å; A112-I123 VanDerWaalsContact O-CA 3.27Å; A112-I123 WeakPolarHBondContact O-CA 3.37Å; A112-Y124 PolarHBondContact N-O 2.76Å; A112-Y124 PolarHBondContact O-N 2.81Å
113C96Very high88Confident0 Ų044.3 Ų44.30%024%0.238CC..EExtended strand (participates in β ladder)trans-122.3130.1171.8178.50000109.6I52 V69 A89 I90 W92 S122 I123I52-C113 HydrophobicContact CD1-CB 3.95Å; I52-C113 VanDerWaalsContact CD1-SG 3.55Å; V69-C113 HydrophobicContact CG1-CB 3.8Å; A89-C113 CarbonylContact C-O 3.4Å; A89-C113 WeakPolarHBondContact CA-O 3.32Å; I90-C113 PolarHBondContact N-O 2.82Å; I90-C113 PolarHBondContact O-N 2.82Å; W92-C113 HydrophobicContact CZ3-CB 4.05Å; C113-S122 CarbonylContact C-O 3.54Å; C113-S122 WeakPolarHBondContact CA-O 3.44Å; C113-I123 HydrophobicContact CB-CG1 4.44Å
114I96Very high89.3Confident5 Ų538.9 Ų38.93%0.02621%0.205CC..EExtended strand (participates in β ladder)trans-119.9119.7178.8-52.2167.4000107.9I2 I5 F87 L88 A89 Y116 I121 S122I2-I114 HydrophobicContact CG1-CD1 3.96Å; I5-I114 HydrophobicContact CD1-CD1 4.02Å; I5-I114 HydrophobicContact CG2-CD1 4.01Å; F87-I114 HydrophobicContact CB-CG2 3.93Å; F87-I114 HydrophobicContact CD2-CG2 4.01Å; F87-I114 HydrophobicContact CG-CG2 4.23Å; L88-I114 CarbonylContact O-C 3.47Å; L88-I114 WeakPolarHBondContact O-CA 3.09Å; A89-I114 HydrophobicContact CB-CG1 4.07Å; I114-Y116 HydrophobicContact CB-CE2 4.09Å; I114-Y116 HydrophobicContact CG2-CD1 4.36Å; I114-Y116 HydrophobicContact CG2-CD2 4.17Å; I114-Y116 HydrophobicContact CG2-CE1 3.9Å; I114-Y116 HydrophobicContact CG2-CE2 3.7Å; I114-Y116 HydrophobicContact CG2-CG 4.48Å; I114-I121 CarbonylContact O-C 3.51Å; I114-I121 VanDerWaalsContact O-CA 3.27Å; I114-I121 WeakPolarHBondContact O-CA 3.41Å; I114-S122 PolarHBondContact N-O 2.79Å; I114-S122 PolarHBondContact O-N 2.92Å
115I95.5Very high90.5Very high2 Ų233.5 Ų33.51%0.0118%0.18CC..EExtended strand (participates in β ladder)trans-102.5117.7172.3-57.2172.9000107.2F32 I34 I52 I67 F87 L88 I121F32-I115 HydrophobicContact CE2-CG2 4.5Å; F32-I115 HydrophobicContact CZ-CG2 4.5Å; F32-I115 WeakPolarHBondContact CZ-O 3.16Å; I34-I115 HydrophobicContact CD1-CD1 4.24Å; I34-I115 HydrophobicContact CD1-CG2 4.11Å; I34-I115 HydrophobicContact CG1-CG2 4.19Å; I52-I115 HydrophobicContact CD1-CD1 4.35Å; I52-I115 HydrophobicContact CG2-CD1 4.44Å; I67-I115 HydrophobicContact CD1-CD1 3.93Å; I67-I115 HydrophobicContact CD1-CG1 4.37Å; F87-I115 CarbonylContact C-O 3.57Å; F87-I115 WeakPolarHBondContact CA-O 3.27Å; F87-I115 WeakPolarHBondContact CB-O 3.41Å; L88-I115 PolarHBondContact N-O 2.97Å; L88-I115 PolarHBondContact O-N 3.06Å; I115-I121 HydrophobicContact CG1-CG2 4.3Å
116Y95.2Very high91.6Very high37 Ų3731.7 Ų31.715%0.14516%0.164CC..EExtended strand (participates in β ladder)trans-89.3152.4179.7-64.4-87.5000111.3M1 F87 I114 N118 G119 N120 S122M1-Y116 HydrophobicContact SD-CE1 4.14Å; F87-Y116 HydrophobicContact CB-CD1 3.92Å; F87-Y116 HydrophobicContact CB-CE1 4.33Å; F87-Y116 HydrophobicContact CB-CG 4.49Å; I114-Y116 HydrophobicContact CB-CE2 4.09Å; I114-Y116 HydrophobicContact CG2-CD1 4.36Å; I114-Y116 HydrophobicContact CG2-CD2 4.17Å; I114-Y116 HydrophobicContact CG2-CE1 3.9Å; I114-Y116 HydrophobicContact CG2-CE2 3.7Å; I114-Y116 HydrophobicContact CG2-CG 4.48Å; Y116-N118 WeakPolarHBondContact CB-OD1 3.36Å; Y116-N118 PolarHBondContact O-N 2.94Å; Y116-N118 VanDerWaalsContact O-N 3.15Å; Y116-G119 PolarHBondContact O-N 2.85Å; Y116-N120 HydrophobicContact CD2-CB 3.87Å; Y116-N120 WeakPolarHBondContact CD2-O 3.26Å; Y116-N120 HydrophobicContact CG-CB 4.38Å; Y116-N120 PolarHBondContact N-O 2.91Å; Y116-S122 WeakPolarHBondContact CE2-OG 3.39Å
117S93.6Very high92.4Very high61 Ų6134.2 Ų34.243%0.42717%0.173SC..THydrogen-bonded Turntrans-64.1-18.9178.9640000114.1F32 N86 G119F32-S117 VanDerWaalsContact CD2-CA 3.44Å; N86-S117 WeakPolarHBondContact O-CB 2.97Å; N86-S117 PolarHBondContact O-N 2.79Å; N86-S117 PolarHBondContact O-OG 2.74Å; S117-G119 VanDerWaalsContact C-N 3.32Å
118N91.2Very high92.8Very high106 Ų10632 Ų3257%0.56716%0.163SC*.THydrogen-bonded Turntrans-83-3.7172.470.1-6.6000113.8Y116 N120Y116-N118 WeakPolarHBondContact CB-OD1 3.36Å; Y116-N118 PolarHBondContact O-N 2.94Å; Y116-N118 VanDerWaalsContact O-N 3.15Å; N118-N120 WeakPolarHBondContact OD1-CB 3.1Å; N118-N120 PolarHBondContact OD1-N 3.32Å
119G90.5Very high92.5Very high24 Ų2428.4 Ų28.425%0.24715%0.151CC..SBendtrans93.9-4.3-179.900000115.3Y116 S117Y116-G119 PolarHBondContact O-N 2.85Å; S117-G119 VanDerWaalsContact C-N 3.32Å
120N92.5Very high91.4Very high48 Ų4834.8 Ų34.826%0.25719%0.19SC..  trans-66.1151.3171-70.95.2000110.4Y116 N118 F180 P182Y116-N120 HydrophobicContact CD2-CB 3.87Å; Y116-N120 WeakPolarHBondContact CD2-O 3.26Å; Y116-N120 HydrophobicContact CG-CB 4.38Å; Y116-N120 PolarHBondContact N-O 2.91Å; N118-N120 WeakPolarHBondContact OD1-CB 3.1Å; N118-N120 PolarHBondContact OD1-N 3.32Å; N120-F180 WeakPolarHBondContact CA-O 3.34Å; N120-P182 VanDerWaalsContact OD1-CD 3.22Å; N120-P182 WeakPolarHBondContact OD1-CD 3.36Å
121I94.3Very high89.9Confident21 Ų2140.9 Ų40.911%0.10822%0.218CC..EExtended strand (participates in β ladder)trans-132.1131.6175.4-47.6173.3000108.5I67 I114 I115 I123 I141 E179 F180I67-I121 HydrophobicContact CD1-CD1 3.84Å; I114-I121 CarbonylContact O-C 3.51Å; I114-I121 VanDerWaalsContact O-CA 3.27Å; I114-I121 WeakPolarHBondContact O-CA 3.41Å; I115-I121 HydrophobicContact CG1-CG2 4.3Å; I121-I123 HydrophobicContact CG2-CD1 3.71Å; I121-I141 HydrophobicContact CD1-CD1 3.99Å; I121-E179 CarbonylContact O-C 3.43Å; I121-E179 WeakPolarHBondContact O-CA 3.39Å; I121-F180 HydrophobicContact CB-CB 4.19Å; I121-F180 HydrophobicContact CB-CD2 4.35Å; I121-F180 PolarHBondContact N-O 2.72Å; I121-F180 PolarHBondContact O-N 3.25Å
122S95Very high88.5Confident3 Ų342.3 Ų42.32%0.02122%0.224CC..EExtended strand (participates in β ladder)trans-122.2128.6176.7-67.20000110.2C113 I114 Y116 V178C113-S122 CarbonylContact C-O 3.54Å; C113-S122 WeakPolarHBondContact CA-O 3.44Å; I114-S122 PolarHBondContact N-O 2.79Å; I114-S122 PolarHBondContact O-N 2.92Å; Y116-S122 WeakPolarHBondContact CE2-OG 3.39Å; S122-V178 CarbonylContact C-O 3.54Å; S122-V178 WeakPolarHBondContact CA-O 3.19Å
123I94.8Very high86.3Confident0 Ų043.1 Ų43.10%023%0.233CC..EExtended strand (participates in β ladder)trans-116.1121.6177-62.372.5000108.1V69 V111 A112 C113 I121 F125 L139 L177 V178 F180V69-I123 HydrophobicContact CB-CG2 4.43Å; V69-I123 HydrophobicContact CG1-CG1 4.3Å; V111-I123 HydrophobicContact CG1-CG2 3.84Å; A112-I123 CarbonylContact O-C 3.53Å; A112-I123 VanDerWaalsContact O-CA 3.27Å; A112-I123 WeakPolarHBondContact O-CA 3.37Å; C113-I123 HydrophobicContact CB-CG1 4.44Å; I121-I123 HydrophobicContact CG2-CD1 3.71Å; I123-F125 HydrophobicContact CG2-CE1 3.99Å; I123-F125 HydrophobicContact CG2-CE2 4.07Å; I123-F125 HydrophobicContact CG2-CZ 3.75Å; I123-L139 HydrophobicContact CB-CD1 4.48Å; I123-L139 HydrophobicContact CB-CD2 4.1Å; I123-L139 HydrophobicContact CD1-CD1 4.21Å; I123-L139 HydrophobicContact CG1-CD1 3.82Å; I123-L139 HydrophobicContact CG1-CD2 4.22Å; I123-L139 HydrophobicContact CG2-CD1 4.47Å; I123-L139 HydrophobicContact CG2-CD2 4.23Å; I123-L177 CarbonylContact O-C 3.55Å; I123-L177 WeakPolarHBondContact O-CA 3.48Å; I123-V178 PolarHBondContact N-O 2.95Å; I123-V178 PolarHBondContact O-N 3.34Å; I123-F180 HydrophobicContact CD1-CD2 3.6Å; I123-F180 HydrophobicContact CD1-CE2 3.42Å; I123-F180 VanDerWaalsContact CD1-CE2 3.42Å
124Y94.2Very high84.2Confident46 Ų4647.8 Ų47.818%0.1826%0.258CS..EExtended strand (participates in β ladder)trans-110.8123.2176.3179.7-113.6000110.4I6 V111 A112 E126 T176 L177I6-Y124 HydrophobicContact CD1-CD1 3.23Å; I6-Y124 HydrophobicContact CD1-CD2 3.98Å; I6-Y124 HydrophobicContact CD1-CE1 3.44Å; I6-Y124 VanDerWaalsContact CD1-CE1 3.44Å; I6-Y124 HydrophobicContact CD1-CE2 4.16Å; I6-Y124 HydrophobicContact CD1-CG 3.51Å; I6-Y124 HydrophobicContact CG1-CD1 3.73Å; I6-Y124 HydrophobicContact CG1-CE1 4.03Å; I6-Y124 HydrophobicContact CG1-CG 4.34Å; I6-Y124 HydrophobicContact CG2-CD1 4.26Å; I6-Y124 HydrophobicContact CG2-CE1 3.78Å; V111-Y124 WeakPolarHBondContact CA-O 3.41Å; A112-Y124 PolarHBondContact N-O 2.76Å; A112-Y124 PolarHBondContact O-N 2.81Å; Y124-E126 HydrophobicContact CD1-CB 3.83Å; Y124-E126 VanDerWaalsContact CE1-CA 3.44Å; Y124-E126 HydrophobicContact CE1-CB 3.45Å; Y124-E126 VanDerWaalsContact CE1-CB 3.45Å; Y124-E126 HydrophobicContact CE1-CG 3.83Å; Y124-E126 PolarHBondContact O-N 2.83Å; Y124-T176 WeakPolarHBondContact CD2-O 3.07Å; Y124-L177 HydrophobicContact CD2-CB 4.38Å
125F92Very high82.4Confident0 Ų054.9 Ų54.90%029%0.294CS..EExtended strand (participates in β ladder)trans-92.692.2174.3-61.7-71000108.3F70 V111 I123 I128 L139 I172 R173 S174 G175 T176 V178F70-F125 HydrophobicContact CD2-CE1 4.27Å; V111-F125 HydrophobicContact CG1-CD1 3.94Å; V111-F125 HydrophobicContact CG1-CE1 4.02Å; V111-F125 HydrophobicContact CG2-CD1 4.03Å; V111-F125 HydrophobicContact CG2-CE1 4.5Å; I123-F125 HydrophobicContact CG2-CE1 3.99Å; I123-F125 HydrophobicContact CG2-CE2 4.07Å; I123-F125 HydrophobicContact CG2-CZ 3.75Å; F125-I128 HydrophobicContact CB-CD1 3.95Å; F125-I128 HydrophobicContact CB-CG1 3.78Å; F125-I128 HydrophobicContact CD1-CD1 3.65Å; F125-I128 HydrophobicContact CD1-CG1 4.22Å; F125-I128 HydrophobicContact CG-CD1 4.21Å; F125-I128 HydrophobicContact CG-CG1 4.32Å; F125-L139 HydrophobicContact CE2-CD2 4.09Å; F125-L139 HydrophobicContact CZ-CB 4.09Å; F125-L139 HydrophobicContact CZ-CD2 3.78Å; F125-I172 HydrophobicContact CD1-CG2 3.93Å; F125-I172 HydrophobicContact CE1-CB 4.49Å; F125-I172 HydrophobicContact CE1-CG1 4.49Å; F125-I172 HydrophobicContact CE1-CG2 3.6Å; F125-I172 HydrophobicContact CE2-CB 4.45Å; F125-I172 HydrophobicContact CE2-CG1 4.16Å; F125-I172 HydrophobicContact CE2-CG2 4.36Å; F125-I172 HydrophobicContact CG-CG2 4.44Å; F125-I172 HydrophobicContact CZ-CB 4.24Å; F125-I172 HydrophobicContact CZ-CG1 3.86Å; F125-I172 HydrophobicContact CZ-CG2 3.83Å; F125-R173 WeakPolarHBondContact CB-O 2.86Å; F125-S174 CarbonylContact O-C 3.54Å; F125-S174 WeakPolarHBondContact O-CA 3.22Å; F125-G175 PolarHBondContact O-N 3.25Å; F125-T176 PolarHBondContact N-O 2.81Å; F125-V178 HydrophobicContact CE2-CG2 3.84Å
126E91.4Very high80.8Confident58 Ų5855.3 Ų55.327%0.27130%0.3SS..EExtended strand (participates in β ladder)trans-71.9-49.4-176.5-176.2172.8151.300111.1K91 I110 Y124K91-E126 WeakPolarHBondContact CE-OE2 3.38Å; K91-E126 IonicContact NZ-OE1 3.97Å; K91-E126 PolarHBondContact NZ-OE1 3.04Å; K91-E126 IonicContact NZ-OE2 3.46Å; K91-E126 PolarHBondContact NZ-OE2 3.05Å; I110-E126 HydrophobicContact CB-CB 3.97Å; I110-E126 HydrophobicContact CB-CG 4.41Å; I110-E126 HydrophobicContact CG2-CB 3.77Å; I110-E126 HydrophobicContact CG2-CG 4.1Å; I110-E126 PolarHBondContact O-N 2.81Å; Y124-E126 HydrophobicContact CD1-CB 3.83Å; Y124-E126 VanDerWaalsContact CE1-CA 3.44Å; Y124-E126 HydrophobicContact CE1-CB 3.45Å; Y124-E126 VanDerWaalsContact CE1-CB 3.45Å; Y124-E126 HydrophobicContact CE1-CG 3.83Å; Y124-E126 PolarHBondContact O-N 2.83Å
127K90.4Very high79.6Confident119 Ų11953.9 Ų53.952%0.51730%0.296SS..EExtended strand (participates in β ladder)trans-139.2121.7177.1-176-175.2176.4-171.70109.4A109 I110A109-K127 CarbonylContact C-O 3.53Å; A109-K127 VanDerWaalsContact CA-O 3.23Å; A109-K127 WeakPolarHBondContact CA-O 2.98Å; A109-K127 WeakPolarHBondContact CB-O 3.41Å; I110-K127 HydrophobicContact CB-CB 4.04Å; I110-K127 HydrophobicContact CD1-CB 4.14Å; I110-K127 HydrophobicContact CD1-CD 4.36Å; I110-K127 HydrophobicContact CG1-CB 4.03Å; I110-K127 PolarHBondContact N-O 3.33Å; I110-K127 PolarHBondContact O-N 3.24Å
128I87.9Confident79.1Confident10 Ų1054.2 Ų54.25%0.05129%0.29CS..  trans-125.3126.5172.6-50.6-60.8000106.7F70 A109 V111 F125 T130 S174F70-I128 HydrophobicContact CD2-CD1 4.21Å; F70-I128 HydrophobicContact CE2-CD1 3.73Å; F70-I128 HydrophobicContact CE2-CG2 4.12Å; F70-I128 HydrophobicContact CZ-CD1 4.45Å; F70-I128 HydrophobicContact CZ-CG2 4.18Å; A109-I128 HydrophobicContact CB-CD1 3.9Å; V111-I128 HydrophobicContact CG2-CD1 3.99Å; F125-I128 HydrophobicContact CB-CD1 3.95Å; F125-I128 HydrophobicContact CB-CG1 3.78Å; F125-I128 HydrophobicContact CD1-CD1 3.65Å; F125-I128 HydrophobicContact CD1-CG1 4.22Å; F125-I128 HydrophobicContact CG-CD1 4.21Å; F125-I128 HydrophobicContact CG-CG1 4.32Å; I128-T130 PolarHBondContact O-N 2.77Å; I128-S174 PolarHBondContact N-OG 2.84Å; I128-S174 PolarHBondContact O-OG 2.81Å; I128-S174 VanDerWaalsContact O-OG 3.07Å
129P81.3Confident79.1Confident12 Ų1249.2 Ų49.28%0.07826%0.263CS..  trans-58.3138.8176.4-22.532.3000112I97 E107 E131 F132I97-P129 HydrophobicContact CD1-CG 3.88Å; E107-P129 HydrophobicContact CB-CB 4.31Å; E107-P129 HydrophobicContact CB-CG 3.81Å; E107-P129 VanDerWaalsContact CD-CB 3.49Å; E107-P129 HydrophobicContact CG-CG 4.5Å; E107-P129 WeakPolarHBondContact OE2-CB 3.33Å; E107-P129 WeakPolarHBondContact OE2-CG 3.05Å; P129-E131 VanDerWaalsContact C-N 3.28Å; P129-E131 PolarHBondContact O-N 2.8Å; P129-F132 HydrophobicContact CB-CD2 4.44Å; P129-F132 PolarHBondContact O-N 3.42Å
130T66.1Low79.1Confident134 Ų13448.1 Ų48.182%0.82225%0.251SS*.G310 helixtrans-65.9-31.7-170.2-25.30000112.4I128 F132 G133I128-T130 PolarHBondContact O-N 2.77Å; T130-F132 VanDerWaalsContact C-N 3.3Å; T130-F132 PolarHBondContact O-N 2.8Å; T130-G133 WeakPolarHBondContact O-CA 3.49Å; T130-G133 PolarHBondContact O-N 2.85Å; T130-G133 VanDerWaalsContact O-N 3.09Å
131E62.1Low79Confident163 Ų16346.8 Ų46.876%0.76224%0.244SC*.G310 helixtrans-71.8-26.7-179-58.5-167.6175.200112.3P129 G133P129-E131 VanDerWaalsContact C-N 3.28Å; P129-E131 PolarHBondContact O-N 2.8Å; E131-G133 PolarHBondContact O-N 3.16Å
132F62.4Low78.6Confident30 Ų3045.9 Ų45.913%0.13224%0.239CC..G310 helixtrans-77.4-5.4171.4-90-77.8000114.2I97 S98 E107 P129 T130 N134 I135I97-F132 HydrophobicContact CB-CE2 4.44Å; I97-F132 HydrophobicContact CG2-CD1 4.02Å; I97-F132 HydrophobicContact CG2-CD2 3.93Å; I97-F132 HydrophobicContact CG2-CE1 3.66Å; I97-F132 HydrophobicContact CG2-CE2 3.56Å; I97-F132 HydrophobicContact CG2-CG 4.16Å; I97-F132 HydrophobicContact CG2-CZ 3.45Å; I97-F132 VanDerWaalsContact CG2-CZ 3.45Å; S98-F132 WeakPolarHBondContact O-CZ 3.3Å; E107-F132 WeakPolarHBondContact OE2-CD2 3.23Å; P129-F132 HydrophobicContact CB-CD2 4.44Å; P129-F132 PolarHBondContact O-N 3.42Å; T130-F132 VanDerWaalsContact C-N 3.3Å; T130-F132 PolarHBondContact O-N 2.8Å; F132-N134 PolarHBondContact O-N 3.37Å; F132-I135 PolarHBondContact O-N 2.94Å; F132-I135 VanDerWaalsContact O-N 3.09Å
133G49.6Very low77.9Confident26 Ų2645.9 Ų45.927%0.26824%0.239SC..THydrogen-bonded Turntrans-59.31.8-161.600000118T130 E131T130-G133 WeakPolarHBondContact O-CA 3.49Å; T130-G133 PolarHBondContact O-N 2.85Å; T130-G133 VanDerWaalsContact O-N 3.09Å; E131-G133 PolarHBondContact O-N 3.16Å
134N52.3Low77Confident99 Ų9945.9 Ų45.953%0.52924%0.239SC..THydrogen-bonded Turntrans-147.5-4.9166.9-77.9-44.8000115.7F132F132-N134 PolarHBondContact O-N 3.37Å
135I57.5Low76.1Confident153 Ų15348.6 Ų48.679%0.78525%0.25SC*.THydrogen-bonded Turntrans-127.1-16.1-162.7-51.5178.4000114.7F132F132-I135 PolarHBondContact O-N 2.94Å; F132-I135 VanDerWaalsContact O-N 3.09Å
136G61.5Low75.2Confident12 Ų1249.2 Ų49.212%0.12425%0.253CS..THydrogen-bonded Turntrans-123.1-11.7-179.100000116.7N71 K138N71-G136 WeakPolarHBondContact CB-O 3.18Å; G136-K138 PolarHBondContact O-N 2.95Å
137G70.8Confident74.3Confident6 Ų648.2 Ų48.26%0.06225%0.247CC..  trans-67.4125.4175.800000111.3I172G137-I172 WeakPolarHBondContact O-CD1 3.1Å
138K83.9Confident73.6Confident69 Ų6944.1 Ų44.130%0.324%0.235SC..  trans-129.8109.7173.3-172.1178.3173.9-156.20110.9E68 V69 F70 N71 G136 T140E68-K138 IonicContact OE1-NZ 2.77Å; E68-K138 PolarHBondContact OE1-NZ 3.25Å; E68-K138 VanDerWaalsContact OE2-CE 3.3Å; E68-K138 WeakPolarHBondContact OE2-CE 3.08Å; E68-K138 IonicContact OE2-NZ 2.95Å; E68-K138 PolarHBondContact OE2-NZ 3.26Å; V69-K138 CarbonylContact C-O 3.45Å; V69-K138 VanDerWaalsContact C-O 3.25Å; F70-K138 CarbonylContact C-O 3.25Å; F70-K138 WeakPolarHBondContact CA-O 3.36Å; F70-K138 PolarHBondContact N-O 2.81Å; F70-K138 VanDerWaalsContact N-O 3.13Å; N71-K138 HydrophobicContact CB-CB 4.03Å; G136-K138 PolarHBondContact O-N 2.95Å; K138-T140 HydrophobicContact CD-CG2 4.42Å; K138-T140 HydrophobicContact CG-CG2 3.86Å
139L90.7Very high73.2Confident1 Ų144.2 Ų44.21%0.00524%0.236CC..  trans-109.9105.6168.2171.758000109.3E68 I123 F125 T167 I172 V178 F180E68-L139 CarbonylContact O-C 3.58Å; E68-L139 VanDerWaalsContact O-CA 3.27Å; E68-L139 WeakPolarHBondContact O-CA 3.3Å; I123-L139 HydrophobicContact CB-CD1 4.48Å; I123-L139 HydrophobicContact CB-CD2 4.1Å; I123-L139 HydrophobicContact CD1-CD1 4.21Å; I123-L139 HydrophobicContact CG1-CD1 3.82Å; I123-L139 HydrophobicContact CG1-CD2 4.22Å; I123-L139 HydrophobicContact CG2-CD1 4.47Å; I123-L139 HydrophobicContact CG2-CD2 4.23Å; F125-L139 HydrophobicContact CE2-CD2 4.09Å; F125-L139 HydrophobicContact CZ-CB 4.09Å; F125-L139 HydrophobicContact CZ-CD2 3.78Å; L139-T167 HydrophobicContact CD2-CG2 4.17Å; L139-T167 VanDerWaalsContact CD2-OG1 3.23Å; L139-T167 WeakPolarHBondContact CD2-OG1 3.3Å; L139-T167 VanDerWaalsContact CG-OG1 3.25Å; L139-T167 WeakPolarHBondContact CG-OG1 3.3Å; L139-T167 PolarHBondContact O-N 3.43Å; L139-I172 HydrophobicContact CB-CD1 3.96Å; L139-I172 HydrophobicContact CB-CG1 4.47Å; L139-V178 HydrophobicContact CD2-CB 3.91Å; L139-V178 HydrophobicContact CD2-CG1 3.86Å; L139-V178 HydrophobicContact CD2-CG2 4.09Å; L139-F180 HydrophobicContact CD1-CE2 4.32Å; L139-F180 HydrophobicContact CD1-CZ 4.45Å; L139-F180 HydrophobicContact CD2-CE2 3.99Å; L139-F180 HydrophobicContact CD2-CZ 4.05Å; L139-F180 HydrophobicContact CG-CE2 4.34Å; L139-F180 HydrophobicContact CG-CZ 4.14Å
140T91Very high73.1Confident1 Ų149.7 Ų49.71%0.00626%0.256CS..EExtended strand (participates in β ladder)trans-130.8134.8177.857.30000112.9E68 K138 M164 I165 K166E68-T140 PolarHBondContact N-O 2.83Å; E68-T140 PolarHBondContact O-N 3.36Å; E68-T140 PolarHBondContact OE2-OG1 2.78Å; K138-T140 HydrophobicContact CD-CG2 4.42Å; K138-T140 HydrophobicContact CG-CG2 3.86Å; T140-M164 HydrophobicContact CG2-CG 4.45Å; T140-M164 HydrophobicContact CG2-SD 4.17Å; T140-I165 CarbonylContact C-O 3.54Å; T140-I165 WeakPolarHBondContact CA-O 3.3Å; T140-K166 HydrophobicContact CG2-CB 4.08Å; T140-K166 HydrophobicContact CG2-CG 3.96Å
141I90Very high73.8Confident20 Ų2046.5 Ų46.510%0.10323%0.234CC..EExtended strand (participates in β ladder)trans-104.2119.1163.3-57.7175.9000106.2K66 I67 I121 M164 I165 F180K66-I141 CarbonylContact O-C 3.6Å; K66-I141 WeakPolarHBondContact O-CA 3.44Å; I67-I141 HydrophobicContact CG1-CG1 4.36Å; I67-I141 HydrophobicContact CG1-CG2 4.49Å; I67-I141 HydrophobicContact CG2-CG1 4.32Å; I121-I141 HydrophobicContact CD1-CD1 3.99Å; I141-M164 CarbonylContact O-C 3.55Å; I141-M164 WeakPolarHBondContact O-CA 3.46Å; I141-I165 HydrophobicContact CB-CB 4.22Å; I141-I165 HydrophobicContact CB-CG1 4.22Å; I141-I165 PolarHBondContact N-O 2.89Å; I141-I165 PolarHBondContact O-N 3.4Å; I141-F180 HydrophobicContact CD1-CB 4.23Å; I141-F180 HydrophobicContact CD1-CD1 3.63Å; I141-F180 HydrophobicContact CD1-CD2 3.78Å; I141-F180 HydrophobicContact CD1-CE1 3.82Å; I141-F180 HydrophobicContact CD1-CE2 3.97Å; I141-F180 HydrophobicContact CD1-CG 3.61Å; I141-F180 HydrophobicContact CD1-CZ 3.99Å; I141-F180 HydrophobicContact CG1-CE1 4.46Å; I141-F180 HydrophobicContact CG1-CZ 4.42Å
142T85.6Confident74.6Confident2 Ų245 Ų451%0.01224%0.242CC..EExtended strand (participates in β ladder)trans-124.3136.7-173.1-50.50000110Y36 K66 S161 S163 M164Y36-T142 PolarHBondContact OH-O 3.1Å; K66-T142 PolarHBondContact N-O 2.78Å; K66-T142 PolarHBondContact O-N 2.84Å; T142-S161 VanDerWaalsContact CG2-OG 3.26Å; T142-S161 WeakPolarHBondContact CG2-OG 3.5Å; T142-S163 CarbonylContact C-O 3.57Å; T142-S163 WeakPolarHBondContact CA-O 3.16Å; T142-M164 HydrophobicContact CG2-CE 3.89Å
143D80.2Confident75.4Confident2 Ų249.5 Ų49.51%0.01127%0.272CS..EExtended strand (participates in β ladder)trans-113.2147.2159.6-152.53.4000110.3Y36 Y37 M64 S161 Y162 S163Y36-D143 HydrophobicContact CE1-CB 4.38Å; Y36-D143 WeakPolarHBondContact CE1-OD2 3.37Å; Y36-D143 WeakPolarHBondContact OH-CA 3.39Å; Y36-D143 WeakPolarHBondContact OH-CB 3.49Å; Y36-D143 PolarHBondContact OH-OD1 3.41Å; Y37-D143 WeakPolarHBondContact CD2-OD2 3.41Å; Y37-D143 HydrophobicContact CE2-CB 4.13Å; Y37-D143 WeakPolarHBondContact CE2-OD2 3.28Å; M64-D143 CarbonylContact O-C 3.6Å; M64-D143 VanDerWaalsContact O-CA 3.23Å; M64-D143 WeakPolarHBondContact O-CA 3.44Å; D143-S161 WeakPolarHBondContact O-CA 3.45Å; D143-Y162 HydrophobicContact CB-CD2 4.37Å; D143-Y162 HydrophobicContact CB-CE2 3.72Å; D143-Y162 VanDerWaalsContact CG-CZ 3.44Å; D143-Y162 PolarHBondContact O-N 3.24Å; D143-Y162 PolarHBondContact OD1-OH 3.5Å; D143-Y162 WeakPolarHBondContact OD2-CE2 3.08Å; D143-Y162 PolarHBondContact OD2-OH 3Å; D143-S163 PolarHBondContact N-O 3.25Å; D143-S163 PolarHBondContact O-N 3.27Å; D143-S163 VanDerWaalsContact O-N 3.16Å; D143-S163 VanDerWaalsContact O-O 3.11Å
144G77.2Confident76.9Confident0 Ų049.7 Ų49.70%027%0.274CS..EExtended strand (participates in β ladder)trans-178.5-166.7-176.800000112A63 M64 T160A63-G144 CarbonylContact C-O 3.48Å; A63-G144 WeakPolarHBondContact CA-O 3.45Å; M64-G144 PolarHBondContact N-O 3.15Å; M64-G144 PolarHBondContact O-N 2.99Å; G144-T160 CarbonylContact C-O 3.54Å; G144-T160 WeakPolarHBondContact CA-O 3.23Å
145Y74.1Confident78.1Confident104 Ų10449.3 Ų49.341%0.40827%0.272SS..EExtended strand (participates in β ladder)trans-137.2144.2164.161.4-82.7000108.3G62 Y147 T160 Y162G62-Y145 CarbonylContact O-C 3.57Å; G62-Y145 VanDerWaalsContact O-CA 3.23Å; G62-Y145 WeakPolarHBondContact O-CA 3.32Å; Y145-Y147 AromaticContact CD2-CD1 3.91Å; Y145-Y147 HydrophobicContact CD2-CD1 3.91Å; Y145-Y147 AromaticContact CE2-CD1 3.62Å; Y145-Y147 HydrophobicContact CE2-CD1 3.62Å; Y145-Y147 AromaticContact CE2-CE1 3.86Å; Y145-Y147 HydrophobicContact CE2-CE1 3.86Å; Y145-T160 HydrophobicContact CD1-CG2 4.33Å; Y145-T160 HydrophobicContact CE1-CG2 3.52Å; Y145-T160 VanDerWaalsContact CZ-CB 3.48Å; Y145-T160 PolarHBondContact N-O 2.83Å; Y145-T160 PolarHBondContact O-N 2.92Å; Y145-Y162 HydrophobicContact CD1-CD1 4.2Å; Y145-Y162 HydrophobicContact CD1-CE1 4.36Å
146D74.3Confident79.1Confident13 Ų1346.2 Ų46.27%0.0725%0.251CS..EExtended strand (participates in β ladder)trans-100155.4161.865.73.6000109.4H60 S61 G62 M64 I157 I158 K159H60-D146 IonicContact ND1-OD2 2.72Å; S61-D146 CarbonylContact C-O 3.53Å; S61-D146 WeakPolarHBondContact CA-O 3.27Å; S61-D146 PolarHBondContact N-O 2.82Å; S61-D146 PolarHBondContact N-OD1 2.99Å; G62-D146 PolarHBondContact N-O 2.93Å; G62-D146 PolarHBondContact N-OD1 2.76Å; G62-D146 PolarHBondContact O-N 2.95Å; M64-D146 HydrophobicContact CG-CB 4.12Å; M64-D146 HydrophobicContact SD-CB 3.96Å; D146-I157 HydrophobicContact CB-CG2 3.74Å; D146-I158 CarbonylContact C-O 3.54Å; D146-I158 WeakPolarHBondContact CA-O 3.18Å; D146-K159 HydrophobicContact CB-CG 4.11Å
147Y71.4Confident79.6Confident37 Ų3748.5 Ų48.515%0.14526%0.259CS..EExtended strand (participates in β ladder)trans-145.1141.1165.265.6-83.1000109.4Y145 T149 I157 I158Y145-Y147 AromaticContact CD2-CD1 3.91Å; Y145-Y147 HydrophobicContact CD2-CD1 3.91Å; Y145-Y147 AromaticContact CE2-CD1 3.62Å; Y145-Y147 HydrophobicContact CE2-CD1 3.62Å; Y145-Y147 AromaticContact CE2-CE1 3.86Å; Y145-Y147 HydrophobicContact CE2-CE1 3.86Å; Y147-T149 HydrophobicContact CD2-CG2 4.27Å; Y147-T149 HydrophobicContact CE2-CG2 4.02Å; Y147-I157 WeakPolarHBondContact O-CA 3.04Å; Y147-I158 HydrophobicContact CD1-CB 4.08Å; Y147-I158 HydrophobicContact CD1-CG2 4.31Å; Y147-I158 HydrophobicContact CE1-CB 3.61Å; Y147-I158 HydrophobicContact CE1-CD1 4.29Å; Y147-I158 HydrophobicContact CE1-CG2 3.53Å; Y147-I158 HydrophobicContact CE2-CB 4.19Å; Y147-I158 HydrophobicContact CE2-CD1 3.77Å; Y147-I158 HydrophobicContact CE2-CG1 4.39Å; Y147-I158 VanDerWaalsContact CZ-CD1 3.48Å; Y147-I158 PolarHBondContact N-O 2.82Å; Y147-I158 PolarHBondContact O-N 2.79Å; Y147-I158 WeakPolarHBondContact OH-CD1 3.37Å
148A76.2Confident79.8Confident32 Ų3250.1 Ų50.126%0.26427%0.266SS..EExtended strand (participates in β ladder)trans-84.9135.2176.900000109.7H60 S61 L155H60-A148 HydrophobicContact CB-CB 3.96Å; S61-A148 PolarHBondContact OG-N 2.82Å; A148-L155 HydrophobicContact CB-CD1 3.65Å; A148-L155 HydrophobicContact CB-CD2 4.45Å; A148-L155 HydrophobicContact CB-CG 4.26Å
149T78.2Confident79.4Confident13 Ų1353.5 Ų53.58%0.0828%0.281CS..EExtended strand (participates in β ladder)trans-142.7164.2179.5171.60000108.8Y147 Y156 I158Y147-T149 HydrophobicContact CD2-CG2 4.27Å; Y147-T149 HydrophobicContact CE2-CG2 4.02Å; T149-Y156 HydrophobicContact CG2-CD1 3.82Å; T149-Y156 HydrophobicContact CG2-CD2 3.75Å; T149-Y156 HydrophobicContact CG2-CE1 3.36Å; T149-Y156 HydrophobicContact CG2-CE2 3.32Å; T149-Y156 HydrophobicContact CG2-CG 3.99Å; T149-Y156 WeakPolarHBondContact CG2-O 3.35Å; T149-Y156 WeakPolarHBondContact CG2-OH 3.41Å; T149-Y156 PolarHBondContact N-O 3.16Å; T149-Y156 WeakPolarHBondContact O-CD1 3.44Å; T149-Y156 PolarHBondContact O-N 2.87Å; T149-Y156 PolarHBondContact OG1-OH 3.23Å; T149-I158 HydrophobicContact CG2-CD1 3.67Å; T149-I158 HydrophobicContact CG2-CG1 3.82Å
150Y79.2Confident78.6Confident126 Ų12655.5 Ų55.549%0.49429%0.293SS..EExtended strand (participates in β ladder)trans-112130.5-175.4-68.5-88.2000110.6G154 L155 Y156 N308Y150-G154 WeakPolarHBondContact CA-O 2.94Å; Y150-L155 HydrophobicContact CD1-CB 4.41Å; Y150-L155 HydrophobicContact CD1-CD1 4.25Å; Y150-L155 HydrophobicContact CD2-CD1 4.44Å; Y150-L155 HydrophobicContact CE1-CB 4.14Å; Y150-L155 HydrophobicContact CE1-CD1 3.83Å; Y150-L155 HydrophobicContact CE2-CD1 4.04Å; Y150-Y156 WeakPolarHBondContact O-CE1 3.33Å; Y150-N308 WeakPolarHBondContact CE2-OD1 3.21Å
151N81.1Confident77.8Confident68 Ų6858 Ų5836%0.36431%0.311SS..EExtended strand (participates in β ladder)trans-112.7-177.916766.412000108.8T153 G154 Y156N151-T153 VanDerWaalsContact CG-OG1 3.25Å; N151-T153 PolarHBondContact ND2-OG1 2.97Å; N151-T153 PolarHBondContact O-N 2.81Å; N151-T153 VanDerWaalsContact O-N 3.08Å; N151-T153 WeakPolarHBondContact OD1-CA 3.34Å; N151-T153 PolarHBondContact OD1-N 2.9Å; N151-T153 PolarHBondContact OD1-OG1 2.79Å; N151-G154 PolarHBondContact N-O 3.23Å; N151-G154 PolarHBondContact O-N 2.79Å; N151-G154 VanDerWaalsContact O-N 3.13Å; N151-G154 PolarHBondContact OD1-N 3.34Å; N151-G154 VanDerWaalsContact OD1-N 3.08Å; N151-G154 PolarHBondContact OD1-O 3.04Å; N151-G154 VanDerWaalsContact OD1-O 3.07Å; N151-Y156 HydrophobicContact CB-CD1 3.58Å; N151-Y156 HydrophobicContact CB-CE1 3.56Å; N151-Y156 VanDerWaalsContact N-CD1 3.33Å
152S78.9Confident76.9Confident131 Ų13158.8 Ų58.892%0.91631%0.313SS*.THydrogen-bonded Turntrans-58.2-20.4178.150.30000114.1
153T79.1Confident76.5Confident124 Ų12459.5 Ų59.576%0.76132%0.318SS*.THydrogen-bonded Turntrans-98.4-3.9-17957.80000114.2N151N151-T153 VanDerWaalsContact CG-OG1 3.25Å; N151-T153 PolarHBondContact ND2-OG1 2.97Å; N151-T153 PolarHBondContact O-N 2.81Å; N151-T153 VanDerWaalsContact O-N 3.08Å; N151-T153 WeakPolarHBondContact OD1-CA 3.34Å; N151-T153 PolarHBondContact OD1-N 2.9Å; N151-T153 PolarHBondContact OD1-OG1 2.79Å
154G82.4Confident76.6Confident31 Ų3163.8 Ų63.832%0.3234%0.339SS..EExtended strand (participates in β ladder)trans124.6-154.3178.400000114Y150 N151 Y156Y150-G154 WeakPolarHBondContact CA-O 2.94Å; N151-G154 PolarHBondContact N-O 3.23Å; N151-G154 PolarHBondContact O-N 2.79Å; N151-G154 VanDerWaalsContact O-N 3.13Å; N151-G154 PolarHBondContact OD1-N 3.34Å; N151-G154 VanDerWaalsContact OD1-N 3.08Å; N151-G154 PolarHBondContact OD1-O 3.04Å; N151-G154 VanDerWaalsContact OD1-O 3.07Å; G154-Y156 PolarHBondContact O-N 2.89Å
155L77.4Confident77.1Confident91 Ų9165.4 Ų65.448%0.47635%0.347SS..EExtended strand (participates in β ladder)trans-71.9122179.2-17271.4000110A148 Y150A148-L155 HydrophobicContact CB-CD1 3.65Å; A148-L155 HydrophobicContact CB-CD2 4.45Å; A148-L155 HydrophobicContact CB-CG 4.26Å; Y150-L155 HydrophobicContact CD1-CB 4.41Å; Y150-L155 HydrophobicContact CD1-CD1 4.25Å; Y150-L155 HydrophobicContact CD2-CD1 4.44Å; Y150-L155 HydrophobicContact CE1-CB 4.14Å; Y150-L155 HydrophobicContact CE1-CD1 3.83Å; Y150-L155 HydrophobicContact CE2-CD1 4.04Å
156Y78.2Confident77.8Confident87 Ų8765.6 Ų65.634%0.34135%0.35SS..EExtended strand (participates in β ladder)trans-122.3148.2170.576.3-77.9000110.5T149 Y150 N151 G154 I158T149-Y156 HydrophobicContact CG2-CD1 3.82Å; T149-Y156 HydrophobicContact CG2-CD2 3.75Å; T149-Y156 HydrophobicContact CG2-CE1 3.36Å; T149-Y156 HydrophobicContact CG2-CE2 3.32Å; T149-Y156 HydrophobicContact CG2-CG 3.99Å; T149-Y156 WeakPolarHBondContact CG2-O 3.35Å; T149-Y156 WeakPolarHBondContact CG2-OH 3.41Å; T149-Y156 PolarHBondContact N-O 3.16Å; T149-Y156 WeakPolarHBondContact O-CD1 3.44Å; T149-Y156 PolarHBondContact O-N 2.87Å; T149-Y156 PolarHBondContact OG1-OH 3.23Å; Y150-Y156 WeakPolarHBondContact O-CE1 3.33Å; N151-Y156 HydrophobicContact CB-CD1 3.58Å; N151-Y156 HydrophobicContact CB-CE1 3.56Å; N151-Y156 VanDerWaalsContact N-CD1 3.33Å; G154-Y156 PolarHBondContact O-N 2.89Å; Y156-I158 HydrophobicContact CD2-CG1 3.96Å; Y156-I158 HydrophobicContact CE2-CD1 3.6Å; Y156-I158 HydrophobicContact CE2-CG1 3.51Å
157I72.3Confident78.5Confident60 Ų6065 Ų6531%0.30835%0.347SS..EExtended strand (participates in β ladder)trans-111.4116.7-175.1-59.9136.8000108.4H60 D146 Y147 K159H60-I157 HydrophobicContact CB-CG1 4.37Å; H60-I157 WeakPolarHBondContact CE1-CD1 3.23Å; H60-I157 WeakPolarHBondContact ND1-CD1 3.47Å; H60-I157 WeakPolarHBondContact ND1-CG1 3.23Å; D146-I157 HydrophobicContact CB-CG2 3.74Å; Y147-I157 WeakPolarHBondContact O-CA 3.04Å; I157-K159 HydrophobicContact CG2-CG 4.31Å
158I75Confident79.2Confident40 Ų4065.9 Ų65.921%0.20536%0.357CS..EExtended strand (participates in β ladder)trans-85.6125.7171.8-65174.4000107.7D146 Y147 T149 Y156D146-I158 CarbonylContact C-O 3.54Å; D146-I158 WeakPolarHBondContact CA-O 3.18Å; Y147-I158 HydrophobicContact CD1-CB 4.08Å; Y147-I158 HydrophobicContact CD1-CG2 4.31Å; Y147-I158 HydrophobicContact CE1-CB 3.61Å; Y147-I158 HydrophobicContact CE1-CD1 4.29Å; Y147-I158 HydrophobicContact CE1-CG2 3.53Å; Y147-I158 HydrophobicContact CE2-CB 4.19Å; Y147-I158 HydrophobicContact CE2-CD1 3.77Å; Y147-I158 HydrophobicContact CE2-CG1 4.39Å; Y147-I158 VanDerWaalsContact CZ-CD1 3.48Å; Y147-I158 PolarHBondContact N-O 2.82Å; Y147-I158 PolarHBondContact O-N 2.79Å; Y147-I158 WeakPolarHBondContact OH-CD1 3.37Å; T149-I158 HydrophobicContact CG2-CD1 3.67Å; T149-I158 HydrophobicContact CG2-CG1 3.82Å; Y156-I158 HydrophobicContact CD2-CG1 3.96Å; Y156-I158 HydrophobicContact CE2-CD1 3.6Å; Y156-I158 HydrophobicContact CE2-CG1 3.51Å
159K75.6Confident79.5Confident140 Ų14067.8 Ų67.861%0.60936%0.361SS*.EExtended strand (participates in β ladder)trans-106.9107.8175.8-67.1174.7179.5173.30108.6M64 D146 I157M64-K159 HydrophobicContact CE-CB 4.11Å; M64-K159 HydrophobicContact CE-CD 3.87Å; M64-K159 HydrophobicContact CE-CG 4.01Å; M64-K159 HydrophobicContact SD-CB 3.7Å; M64-K159 HydrophobicContact SD-CD 4.31Å; M64-K159 HydrophobicContact SD-CG 3.76Å; D146-K159 HydrophobicContact CB-CG 4.11Å; I157-K159 HydrophobicContact CG2-CG 4.31Å
160T73.3Confident79.6Confident44 Ų4472.1 Ų72.127%0.2738%0.382SS..EExtended strand (participates in β ladder)trans-100.6110.5175.7-59.60000108.9G144 Y145G144-T160 CarbonylContact C-O 3.54Å; G144-T160 WeakPolarHBondContact CA-O 3.23Å; Y145-T160 HydrophobicContact CD1-CG2 4.33Å; Y145-T160 HydrophobicContact CE1-CG2 3.52Å; Y145-T160 VanDerWaalsContact CZ-CB 3.48Å; Y145-T160 PolarHBondContact N-O 2.83Å; Y145-T160 PolarHBondContact O-N 2.92Å
161S74.7Confident79.8Confident54 Ų5468.9 Ų68.938%0.37837%0.372SS..EExtended strand (participates in β ladder)trans-90.5125.4171.5-55.10000109.1T142 D143T142-S161 VanDerWaalsContact CG2-OG 3.26Å; T142-S161 WeakPolarHBondContact CG2-OG 3.5Å; D143-S161 WeakPolarHBondContact O-CA 3.45Å
162Y71Confident80.1Confident36 Ų3665.9 Ų65.914%0.14136%0.356CS..EExtended strand (participates in β ladder)trans-106.6-18.3174.159.4-108.4000112.1D143 Y145 F218 R222D143-Y162 HydrophobicContact CB-CD2 4.37Å; D143-Y162 HydrophobicContact CB-CE2 3.72Å; D143-Y162 VanDerWaalsContact CG-CZ 3.44Å; D143-Y162 PolarHBondContact O-N 3.24Å; D143-Y162 PolarHBondContact OD1-OH 3.5Å; D143-Y162 WeakPolarHBondContact OD2-CE2 3.08Å; D143-Y162 PolarHBondContact OD2-OH 3Å; Y145-Y162 HydrophobicContact CD1-CD1 4.2Å; Y145-Y162 HydrophobicContact CD1-CE1 4.36Å; Y162-F218 HydrophobicContact CD2-CB 4.22Å; Y162-F218 VanDerWaalsContact CD2-O 3.3Å; Y162-F218 WeakPolarHBondContact CD2-O 3.5Å; Y162-F218 WeakPolarHBondContact CE2-O 3.33Å; Y162-F218 WeakPolarHBondContact O-CD1 3.32Å; Y162-R222 HydrophobicContact CG-CG 4.49Å
163S76.7Confident80.5Confident17 Ų1765.9 Ų65.912%0.11934%0.336CS..EExtended strand (participates in β ladder)trans-133.9132.9172-176.50000109.5Y37 T142 D143Y37-S163 PolarHBondContact OH-OG 3.41Å; T142-S163 CarbonylContact C-O 3.57Å; T142-S163 WeakPolarHBondContact CA-O 3.16Å; D143-S163 PolarHBondContact N-O 3.25Å; D143-S163 PolarHBondContact O-N 3.27Å; D143-S163 VanDerWaalsContact O-N 3.16Å; D143-S163 VanDerWaalsContact O-O 3.11Å
164M82.9Confident81Confident92 Ų9262.9 Ų62.945%0.45332%0.32SS..EExtended strand (participates in β ladder)trans-146.9130.9177.1-172.4179.6-62.900110.6T140 I141 T142T140-M164 HydrophobicContact CG2-CG 4.45Å; T140-M164 HydrophobicContact CG2-SD 4.17Å; I141-M164 CarbonylContact O-C 3.55Å; I141-M164 WeakPolarHBondContact O-CA 3.46Å; T142-M164 HydrophobicContact CG2-CE 3.89Å
165I86.6Confident81.3Confident33 Ų3362.7 Ų62.717%0.16932%0.318CS..EExtended strand (participates in β ladder)trans-105.3115.7166.7-38.9-165.3000106.3T140 I141 F180 N366 F368T140-I165 CarbonylContact C-O 3.54Å; T140-I165 WeakPolarHBondContact CA-O 3.3Å; I141-I165 HydrophobicContact CB-CB 4.22Å; I141-I165 HydrophobicContact CB-CG1 4.22Å; I141-I165 PolarHBondContact N-O 2.89Å; I141-I165 PolarHBondContact O-N 3.4Å; I165-F180 HydrophobicContact CB-CE1 4.35Å; I165-F180 HydrophobicContact CD1-CD1 4.49Å; I165-F180 HydrophobicContact CG2-CD1 4.25Å; I165-F180 HydrophobicContact CG2-CE1 3.69Å; I165-N366 HydrophobicContact CD1-CB 4.23Å; I165-N366 WeakPolarHBondContact CD1-ND2 3.36Å; I165-N366 VanDerWaalsContact CG1-ND2 3.32Å; I165-N366 WeakPolarHBondContact CG1-ND2 3.01Å; I165-N366 HydrophobicContact CG2-CB 4.26Å; I165-F368 HydrophobicContact CG2-CE1 3.59Å; I165-F368 HydrophobicContact CG2-CE2 4.31Å; I165-F368 HydrophobicContact CG2-CZ 3.35Å
166K89.5Confident81.9Confident109 Ų10959 Ų5947%0.47430%0.3SS..EExtended strand (participates in β ladder)trans-109.3124.7174-175.1177.6179.1-172.70108.8T140 E169T140-K166 HydrophobicContact CG2-CB 4.08Å; T140-K166 HydrophobicContact CG2-CG 3.96Å; K166-E169 WeakPolarHBondContact CE-OE1 3.14Å; K166-E169 IonicContact NZ-OE1 2.82Å; K166-E169 PolarHBondContact NZ-OE1 2.75Å
167T88.5Confident82.6Confident1 Ų155.4 Ų55.41%0.00629%0.286CS..  trans-75.8136.6172.4-56.80000109.1L139 E169 M171 V178L139-T167 HydrophobicContact CD2-CG2 4.17Å; L139-T167 VanDerWaalsContact CD2-OG1 3.23Å; L139-T167 WeakPolarHBondContact CD2-OG1 3.3Å; L139-T167 VanDerWaalsContact CG-OG1 3.25Å; L139-T167 WeakPolarHBondContact CG-OG1 3.3Å; L139-T167 PolarHBondContact O-N 3.43Å; T167-E169 PolarHBondContact O-N 2.89Å; T167-M171 HydrophobicContact CG2-CB 3.92Å; T167-M171 HydrophobicContact CG2-CG 4.48Å; T167-M171 HydrophobicContact CG2-SD 4.09Å; T167-V178 HydrophobicContact CG2-CG1 4.27Å; T167-V178 HydrophobicContact CG2-CG2 4.16Å
168P85.7Confident83.5Confident54 Ų5453 Ų5335%0.35128%0.275SS..  trans-55131.2172.5-24.734.2000111I170 M171P168-I170 HydrophobicContact CB-CG1 3.86Å; P168-I170 PolarHBondContact O-N 3.33Å; P168-I170 VanDerWaalsContact O-N 3.17Å; P168-M171 HydrophobicContact CB-CG 4.3Å; P168-M171 HydrophobicContact CG-CE 4.13Å; P168-M171 HydrophobicContact CG-SD 4.23Å; P168-M171 WeakPolarHBondContact O-CB 3.35Å; P168-M171 PolarHBondContact O-N 2.71Å
169E82.8Confident84.4Confident73 Ų7353.9 Ų53.934%0.34128%0.277SS..G310 helixtrans-59.1-33.4-173.8-70.1167-161.800112K166 T167 M171 I172K166-E169 WeakPolarHBondContact CE-OE1 3.14Å; K166-E169 IonicContact NZ-OE1 2.82Å; K166-E169 PolarHBondContact NZ-OE1 2.75Å; T167-E169 PolarHBondContact O-N 2.89Å; E169-M171 PolarHBondContact O-N 2.78Å; E169-I172 WeakPolarHBondContact O-CB 2.99Å; E169-I172 PolarHBondContact O-N 3.15Å
170I81.5Confident85.1Confident104 Ų10448 Ų4853%0.53325%0.252SS..G310 helixtrans-56.8-18.5174.161166.3000114.7P168 R173P168-I170 HydrophobicContact CB-CG1 3.86Å; P168-I170 PolarHBondContact O-N 3.33Å; P168-I170 VanDerWaalsContact O-N 3.17Å; I170-R173 PolarHBondContact O-NH1 2.85Å
171M82.7Confident85.8Confident58 Ų5849.5 Ų49.529%0.28626%0.261SS..G310 helixtrans-89.4-12.2177.2-60.6-173.9176.600112.6T167 P168 E169 R173 T176T167-M171 HydrophobicContact CG2-CB 3.92Å; T167-M171 HydrophobicContact CG2-CG 4.48Å; T167-M171 HydrophobicContact CG2-SD 4.09Å; P168-M171 HydrophobicContact CB-CG 4.3Å; P168-M171 HydrophobicContact CG-CE 4.13Å; P168-M171 HydrophobicContact CG-SD 4.23Å; P168-M171 WeakPolarHBondContact O-CB 3.35Å; P168-M171 PolarHBondContact O-N 2.71Å; E169-M171 PolarHBondContact O-N 2.78Å; M171-R173 PolarHBondContact O-N 2.82Å; M171-R173 VanDerWaalsContact O-N 3.13Å; M171-T176 WeakPolarHBondContact O-CB 3.4Å; M171-T176 WeakPolarHBondContact O-CG2 3.42Å
172I87.1Confident86.3Confident4 Ų450.1 Ų50.12%0.02126%0.264CS..  trans-9079.6-176.5-56.4174.2000108.6F70 F125 G137 L139 E169F70-I172 HydrophobicContact CD2-CG2 4.09Å; F70-I172 HydrophobicContact CE2-CG2 3.69Å; F125-I172 HydrophobicContact CD1-CG2 3.93Å; F125-I172 HydrophobicContact CE1-CB 4.49Å; F125-I172 HydrophobicContact CE1-CG1 4.49Å; F125-I172 HydrophobicContact CE1-CG2 3.6Å; F125-I172 HydrophobicContact CE2-CB 4.45Å; F125-I172 HydrophobicContact CE2-CG1 4.16Å; F125-I172 HydrophobicContact CE2-CG2 4.36Å; F125-I172 HydrophobicContact CG-CG2 4.44Å; F125-I172 HydrophobicContact CZ-CB 4.24Å; F125-I172 HydrophobicContact CZ-CG1 3.86Å; F125-I172 HydrophobicContact CZ-CG2 3.83Å; G137-I172 WeakPolarHBondContact O-CD1 3.1Å; L139-I172 HydrophobicContact CB-CD1 3.96Å; L139-I172 HydrophobicContact CB-CG1 4.47Å; E169-I172 WeakPolarHBondContact O-CB 2.99Å; E169-I172 PolarHBondContact O-N 3.15Å
173R87.3Confident86.7Confident131 Ų13151.1 Ų51.149%0.49427%0.271SS..SBendtrans-144.9155.2-17965-171177.2-135.75.1111.1F125 I170 M171 G175 T176F125-R173 WeakPolarHBondContact CB-O 2.86Å; I170-R173 PolarHBondContact O-NH1 2.85Å; M171-R173 PolarHBondContact O-N 2.82Å; M171-R173 VanDerWaalsContact O-N 3.13Å; R173-G175 PolarHBondContact O-N 2.88Å; R173-T176 WeakPolarHBondContact CG-OG1 3.32Å; R173-T176 WeakPolarHBondContact O-CB 3.3Å; R173-T176 PolarHBondContact O-N 3.19Å; R173-T176 VanDerWaalsContact O-N 3.12Å; R173-T176 PolarHBondContact O-OG1 3.19Å
174S90.4Very high86.8Confident62 Ų6257.1 Ų57.143%0.43430%0.295SS..THydrogen-bonded Turntrans-48.3137.5178.7-55.90000112.7F125 I128 T176F125-S174 CarbonylContact O-C 3.54Å; F125-S174 WeakPolarHBondContact O-CA 3.22Å; I128-S174 PolarHBondContact N-OG 2.84Å; I128-S174 PolarHBondContact O-OG 2.81Å; I128-S174 VanDerWaalsContact O-OG 3.07Å; S174-T176 VanDerWaalsContact C-N 3.3Å; S174-T176 PolarHBondContact O-N 3.49Å
175G88.7Confident86.7Confident27 Ų2754.2 Ų54.228%0.27828%0.282SS..THydrogen-bonded Turntrans766-177.500000115.4F125 R173F125-G175 PolarHBondContact O-N 3.25Å; R173-G175 PolarHBondContact O-N 2.88Å
176T89.7Confident86.8Confident13 Ų1352.7 Ų52.78%0.0827%0.274CS..EExtended strand (participates in β ladder)trans-93.1137.7-177.9-52.80000112.1Y124 F125 M171 R173 S174 V178Y124-T176 WeakPolarHBondContact CD2-O 3.07Å; F125-T176 PolarHBondContact N-O 2.81Å; M171-T176 WeakPolarHBondContact O-CB 3.4Å; M171-T176 WeakPolarHBondContact O-CG2 3.42Å; R173-T176 WeakPolarHBondContact CG-OG1 3.32Å; R173-T176 WeakPolarHBondContact O-CB 3.3Å; R173-T176 PolarHBondContact O-N 3.19Å; R173-T176 VanDerWaalsContact O-N 3.12Å; R173-T176 PolarHBondContact O-OG1 3.19Å; S174-T176 VanDerWaalsContact C-N 3.3Å; S174-T176 PolarHBondContact O-N 3.49Å; T176-V178 HydrophobicContact CG2-CG2 4.46Å
177L92.8Very high86.7Confident12 Ų1248.4 Ų48.46%0.06326%0.258CS..EExtended strand (participates in β ladder)trans-112.2126.6173.3175.564.7000109.5I2 I123 Y124 E179I2-L177 HydrophobicContact CD1-CD1 3.75Å; I2-L177 HydrophobicContact CD1-CD2 3.54Å; I2-L177 HydrophobicContact CD1-CG 4.29Å; I2-L177 HydrophobicContact CG2-CD1 4.49Å; I123-L177 CarbonylContact O-C 3.55Å; I123-L177 WeakPolarHBondContact O-CA 3.48Å; Y124-L177 HydrophobicContact CD2-CB 4.38Å; L177-E179 HydrophobicContact CD1-CG 4.4Å; L177-E179 HydrophobicContact CD2-CG 4.12Å; L177-E179 HydrophobicContact CG-CG 3.99Å
178V91Very high86.6Confident10 Ų1052.3 Ų52.36%0.06128%0.276CS..EExtended strand (participates in β ladder)trans-113.5125.2174.5-1780000108.7S122 I123 F125 L139 T167 T176 F180S122-V178 CarbonylContact C-O 3.54Å; S122-V178 WeakPolarHBondContact CA-O 3.19Å; I123-V178 PolarHBondContact N-O 2.95Å; I123-V178 PolarHBondContact O-N 3.34Å; F125-V178 HydrophobicContact CE2-CG2 3.84Å; L139-V178 HydrophobicContact CD2-CB 3.91Å; L139-V178 HydrophobicContact CD2-CG1 3.86Å; L139-V178 HydrophobicContact CD2-CG2 4.09Å; T167-V178 HydrophobicContact CG2-CG1 4.27Å; T167-V178 HydrophobicContact CG2-CG2 4.16Å; T176-V178 HydrophobicContact CG2-CG2 4.46Å; V178-F180 HydrophobicContact CG1-CD2 4.4Å; V178-F180 HydrophobicContact CG1-CE2 3.71Å; V178-F180 HydrophobicContact CG1-CZ 3.86Å
179E93.3Very high86.8Confident57 Ų5752.1 Ų52.127%0.26627%0.27SS..EExtended strand (participates in β ladder)trans-115.4128-178.2-59.7-173.2110.700110.4I121 L177I121-E179 CarbonylContact O-C 3.43Å; I121-E179 WeakPolarHBondContact O-CA 3.39Å; L177-E179 HydrophobicContact CD1-CG 4.4Å; L177-E179 HydrophobicContact CD2-CG 4.12Å; L177-E179 HydrophobicContact CG-CG 3.99Å
180F91.1Very high87.2Confident18 Ų1857.4 Ų57.48%0.07929%0.292CS..EExtended strand (participates in β ladder)trans-107126.3172.7-60.1-89.8000108.8N120 I121 I123 L139 I141 I165 V178 F368N120-F180 WeakPolarHBondContact CA-O 3.34Å; I121-F180 HydrophobicContact CB-CB 4.19Å; I121-F180 HydrophobicContact CB-CD2 4.35Å; I121-F180 PolarHBondContact N-O 2.72Å; I121-F180 PolarHBondContact O-N 3.25Å; I123-F180 HydrophobicContact CD1-CD2 3.6Å; I123-F180 HydrophobicContact CD1-CE2 3.42Å; I123-F180 VanDerWaalsContact CD1-CE2 3.42Å; L139-F180 HydrophobicContact CD1-CE2 4.32Å; L139-F180 HydrophobicContact CD1-CZ 4.45Å; L139-F180 HydrophobicContact CD2-CE2 3.99Å; L139-F180 HydrophobicContact CD2-CZ 4.05Å; L139-F180 HydrophobicContact CG-CE2 4.34Å; L139-F180 HydrophobicContact CG-CZ 4.14Å; I141-F180 HydrophobicContact CD1-CB 4.23Å; I141-F180 HydrophobicContact CD1-CD1 3.63Å; I141-F180 HydrophobicContact CD1-CD2 3.78Å; I141-F180 HydrophobicContact CD1-CE1 3.82Å; I141-F180 HydrophobicContact CD1-CE2 3.97Å; I141-F180 HydrophobicContact CD1-CG 3.61Å; I141-F180 HydrophobicContact CD1-CZ 3.99Å; I141-F180 HydrophobicContact CG1-CE1 4.46Å; I141-F180 HydrophobicContact CG1-CZ 4.42Å; I165-F180 HydrophobicContact CB-CE1 4.35Å; I165-F180 HydrophobicContact CD1-CD1 4.49Å; I165-F180 HydrophobicContact CG2-CD1 4.25Å; I165-F180 HydrophobicContact CG2-CE1 3.69Å; V178-F180 HydrophobicContact CG1-CD2 4.4Å; V178-F180 HydrophobicContact CG1-CE2 3.71Å; V178-F180 HydrophobicContact CG1-CZ 3.86Å; F180-F368 HydrophobicContact CD1-CE1 4.33Å; F180-F368 HydrophobicContact CE1-CD1 4.12Å; F180-F368 AromaticContact CE1-CE1 3.59Å; F180-F368 HydrophobicContact CE1-CE1 3.59Å; F180-F368 HydrophobicContact CZ-CE1 4.29Å
181T88.8Confident87.8Confident75 Ų7557.7 Ų57.746%0.4629%0.294SS..  trans-110.2127.5170.6-56.50000107.4
182P83.8Confident88.3Confident66 Ų6655.9 Ų55.943%0.42929%0.287SS..PPolyproline II helixtrans-65.9138178.128.3-33.1000109.8N120N120-P182 VanDerWaalsContact OD1-CD 3.22Å; N120-P182 WeakPolarHBondContact OD1-CD 3.36Å
183N79Confident88.6Confident57 Ų5761.6 Ų61.631%0.30531%0.313SS..PPolyproline II helixtrans-74.5172.6169.1-64.9-24.5000110.7I185 E203N183-I185 PolarHBondContact O-N 2.95Å; N183-E203 WeakPolarHBondContact CB-OE2 3.05Å; N183-E203 PolarHBondContact ND2-OE2 2.89Å
184K79.5Confident88.8Confident143 Ų14357.8 Ų57.862%0.62231%0.305SS*.PPolyproline II helixtrans-61.7127.5171.5-68.6-176.7-179.8178.90109.6C186K184-C186 PolarHBondContact O-N 3.04Å
185I82Confident89Confident32 Ų3254.8 Ų54.816%0.16428%0.284CS..  trans-83.5113.2-175.3-56.9172.6000109.5N183 S187 E188N183-I185 PolarHBondContact O-N 2.95Å; I185-S187 VanDerWaalsContact C-N 3.33Å; I185-S187 WeakPolarHBondContact CG2-OG 3.4Å; I185-S187 PolarHBondContact O-N 3.27Å; I185-E188 HydrophobicContact CB-CB 4.32Å; I185-E188 HydrophobicContact CB-CG 3.86Å; I185-E188 HydrophobicContact CD1-CG 4.4Å; I185-E188 HydrophobicContact CG2-CB 4.41Å; I185-E188 HydrophobicContact CG2-CG 3.82Å; I185-E188 PolarHBondContact O-N 2.92Å
186C88.3Confident89.1Confident0 Ų055.3 Ų55.30%028%0.28CS..G310 helixtrans-58.1-44.2176.6-57.80000111.7K184 E188 Q189 C205 C214K184-C186 PolarHBondContact O-N 3.04Å; C186-E188 PolarHBondContact O-N 3.15Å; C186-Q189 WeakPolarHBondContact O-CB 3.23Å; C186-Q189 WeakPolarHBondContact O-CG 3.21Å; C186-Q189 PolarHBondContact O-N 2.75Å; C186-C205 VanDerWaalsContact CA-SG 3.53Å; C186-C205 HydrophobicContact CB-CB 3.74Å; C186-C205 WeakPolarHBondContact CB-SG 2.83Å; C186-C205 WeakPolarHBondContact SG-CA 3.39Å; C186-C205 WeakPolarHBondContact SG-CB 3.42Å; C186-C205 CovalentContact SG-SG 2.03Å; C186-C205 PolarHBondContact SG-SG 3.18Å; C186-C214 WeakPolarHBondContact O-CB 3.14Å; C186-C214 PolarHBondContact O-SG 2.88Å
187S86.4Confident89.2Confident20 Ų2060.6 Ų60.614%0.1431%0.308CS..G310 helixtrans-64.2-13-178.360.30000114.8Y37 I185 Q189 C214Y37-S187 PolarHBondContact O-OG 3.4Å; I185-S187 VanDerWaalsContact C-N 3.33Å; I185-S187 WeakPolarHBondContact CG2-OG 3.4Å; I185-S187 PolarHBondContact O-N 3.27Å; S187-Q189 VanDerWaalsContact C-N 3.34Å; S187-C214 WeakPolarHBondContact CA-O 3.04Å
188E86.5Confident89Confident83 Ų8360.4 Ų60.439%0.38831%0.308SS..G310 helixtrans-79.8-18.3172.3-71.2-172.7159.700112.7I185 C186 K190I185-E188 HydrophobicContact CB-CB 4.32Å; I185-E188 HydrophobicContact CB-CG 3.86Å; I185-E188 HydrophobicContact CD1-CG 4.4Å; I185-E188 HydrophobicContact CG2-CB 4.41Å; I185-E188 HydrophobicContact CG2-CG 3.82Å; I185-E188 PolarHBondContact O-N 2.92Å; C186-E188 PolarHBondContact O-N 3.15Å; E188-K190 PolarHBondContact O-N 2.83Å
189Q90.9Very high88.9Confident49 Ų4961.5 Ų61.523%0.22932%0.316CS..  trans-77.3119.4-178.3-51.4-51.3-42.600110.7C186 S187 T194 C195 A198 C214C186-Q189 WeakPolarHBondContact O-CB 3.23Å; C186-Q189 WeakPolarHBondContact O-CG 3.21Å; C186-Q189 PolarHBondContact O-N 2.75Å; S187-Q189 VanDerWaalsContact C-N 3.34Å; Q189-T194 PolarHBondContact OE1-OG1 2.92Å; Q189-C195 HydrophobicContact CB-CB 4.03Å; Q189-A198 HydrophobicContact CG-CB 3.72Å; Q189-C214 HydrophobicContact CB-CB 3.83Å; Q189-C214 WeakPolarHBondContact O-CB 3.46Å
190K90.8Very high88.4Confident185 Ų18561.4 Ų61.480%0.80432%0.322SS*.  trans-92.8-14.7-176.3-62.8-175.4-178.7-179.60114E188 W207E188-K190 PolarHBondContact O-N 2.83Å; K190-W207 VanDerWaalsContact O-CH2 3.3Å; K190-W207 WeakPolarHBondContact O-CH2 3.41Å
191L93Very high87.8Confident109 Ų10968 Ų6857%0.57136%0.357SS*.SBendtrans-122.4149.2-176.7-61175.5000109.4E193 T194 C195L191-E193 VanDerWaalsContact C-N 3.31Å; L191-E193 PolarHBondContact O-N 2.92Å; L191-T194 HydrophobicContact CB-CG2 4.3Å; L191-T194 PolarHBondContact O-N 3.48Å; L191-T194 PolarHBondContact O-OG1 2.91Å; L191-C195 VanDerWaalsContact O-CB 3.32Å; L191-C195 WeakPolarHBondContact O-CB 3.28Å; L191-C195 PolarHBondContact O-N 3.23Å
192C93.6Very high87Confident21 Ų2167.6 Ų67.614%0.14235%0.352CS..Hα-helixtrans-56.8-46.7178.3-178.40000111.3T194 C195 I196 W207 C238C192-T194 PolarHBondContact O-N 3.01Å; C192-C195 WeakPolarHBondContact O-CA 3.33Å; C192-C195 WeakPolarHBondContact O-CB 3.26Å; C192-C195 PolarHBondContact O-N 3.42Å; C192-C195 VanDerWaalsContact O-N 3.14Å; C192-I196 WeakPolarHBondContact O-CG1 3.19Å; C192-I196 PolarHBondContact O-N 2.6Å; C192-W207 HydrophobicContact CB-CB 4.36Å; C192-W207 HydrophobicContact CB-CD2 3.75Å; C192-W207 HydrophobicContact CB-CE3 4.39Å; C192-W207 HydrophobicContact CB-CG 3.72Å; C192-W207 HydrophobicContact CB-CZ2 4.36Å; C192-W207 VanDerWaalsContact SG-CD1 3.6Å; C192-W207 VanDerWaalsContact SG-CG 3.6Å; C192-C238 HydrophobicContact CB-CB 3.73Å; C192-C238 WeakPolarHBondContact CB-SG 3.42Å; C192-C238 PolarHBondContact O-SG 3.19Å; C192-C238 WeakPolarHBondContact SG-CA 3.34Å; C192-C238 WeakPolarHBondContact SG-CB 3.5Å; C192-C238 CovalentContact SG-SG 2.04Å; C192-C238 PolarHBondContact SG-SG 3.42Å
193E93.1Very high86.7Confident123 Ų12365.5 Ų65.558%0.57534%0.336SS*.Hα-helixtrans-62.6-45.7-176.9-65176.6177.900111.9L191 C195 I196 N197 C238L191-E193 VanDerWaalsContact C-N 3.31Å; L191-E193 PolarHBondContact O-N 2.92Å; E193-C195 VanDerWaalsContact C-N 3.26Å; E193-C195 PolarHBondContact O-N 2.89Å; E193-I196 PolarHBondContact O-N 3.11Å; E193-N197 WeakPolarHBondContact O-CB 3.38Å; E193-N197 PolarHBondContact O-N 2.99Å; E193-N197 PolarHBondContact O-ND2 2.9Å; E193-C238 HydrophobicContact CG-CB 4.08Å; E193-C238 PolarHBondContact N-SG 2.93Å; E193-C238 VanDerWaalsContact N-SG 3.37Å
194T92.9Very high87.1Confident51 Ų5167.4 Ų67.431%0.31334%0.342SS..Hα-helixtrans-68.5-29.6178720000111.6Q189 L191 C192 A198Q189-T194 PolarHBondContact OE1-OG1 2.92Å; L191-T194 HydrophobicContact CB-CG2 4.3Å; L191-T194 PolarHBondContact O-N 3.48Å; L191-T194 PolarHBondContact O-OG1 2.91Å; C192-T194 PolarHBondContact O-N 3.01Å; T194-A198 WeakPolarHBondContact O-CB 3.26Å; T194-A198 PolarHBondContact O-N 3.27Å
195C93.6Very high87.7Confident0 Ų060.7 Ų60.70%031%0.313CS..Hα-helixtrans-61.1-53.4172.2-179.10000111.7Q189 L191 C192 E193 N197 A198 C205 Y206 W207 C214Q189-C195 HydrophobicContact CB-CB 4.03Å; L191-C195 VanDerWaalsContact O-CB 3.32Å; L191-C195 WeakPolarHBondContact O-CB 3.28Å; L191-C195 PolarHBondContact O-N 3.23Å; C192-C195 WeakPolarHBondContact O-CA 3.33Å; C192-C195 WeakPolarHBondContact O-CB 3.26Å; C192-C195 PolarHBondContact O-N 3.42Å; C192-C195 VanDerWaalsContact O-N 3.14Å; E193-C195 VanDerWaalsContact C-N 3.26Å; E193-C195 PolarHBondContact O-N 2.89Å; C195-N197 VanDerWaalsContact C-N 3.33Å; C195-N197 PolarHBondContact O-N 3.3Å; C195-A198 WeakPolarHBondContact O-CB 3.32Å; C195-A198 PolarHBondContact O-N 2.98Å; C195-A198 VanDerWaalsContact O-N 3.16Å; C195-C205 WeakPolarHBondContact O-CB 3.4Å; C195-Y206 PolarHBondContact SG-O 3.19Å; C195-Y206 VanDerWaalsContact SG-O 3.4Å; C195-W207 HydrophobicContact CB-CE3 3.73Å; C195-W207 HydrophobicContact CB-CZ3 4.37Å; C195-C214 WeakPolarHBondContact CA-SG 3.26Å; C195-C214 HydrophobicContact CB-CB 3.49Å; C195-C214 VanDerWaalsContact CB-CB 3.49Å; C195-C214 WeakPolarHBondContact CB-SG 3.31Å; C195-C214 VanDerWaalsContact SG-CA 3.5Å; C195-C214 WeakPolarHBondContact SG-CB 3.41Å; C195-C214 CovalentContact SG-SG 2.01Å; C195-C214 PolarHBondContact SG-SG 3.26Å
196I91.8Very high88.2Confident37 Ų3762.4 Ų62.419%0.1932%0.318CS..Hα-helixtrans-66-40.8-177.3-56.8-43.4000110.4C192 E193 A198 S199 W207 T235 T236C192-I196 WeakPolarHBondContact O-CG1 3.19Å; C192-I196 PolarHBondContact O-N 2.6Å; E193-I196 PolarHBondContact O-N 3.11Å; I196-A198 PolarHBondContact O-N 3.4Å; I196-S199 WeakPolarHBondContact O-CB 3.43Å; I196-S199 PolarHBondContact O-N 2.81Å; I196-S199 VanDerWaalsContact O-N 3.09Å; I196-S199 PolarHBondContact O-OG 2.86Å; I196-S199 VanDerWaalsContact O-OG 3.07Å; I196-W207 HydrophobicContact CD1-CB 4.3Å; I196-T235 WeakPolarHBondContact CD1-O 3.47Å; I196-T236 HydrophobicContact CD1-CG2 4.43Å
197N90.7Very high88.5Confident124 Ų12463.3 Ų63.366%0.66332%0.321SS*.Hα-helixtrans-67.8-18.8177-67.9-16000114E193 C195E193-N197 WeakPolarHBondContact O-CB 3.38Å; E193-N197 PolarHBondContact O-N 2.99Å; E193-N197 PolarHBondContact O-ND2 2.9Å; C195-N197 VanDerWaalsContact C-N 3.33Å; C195-N197 PolarHBondContact O-N 3.3Å
198A89.3Confident88.9Confident8 Ų862.3 Ų62.37%0.06632%0.315CS..Hα-helixtrans-74.4-17.3173.700000112.6Q189 T194 C195 I196Q189-A198 HydrophobicContact CG-CB 3.72Å; T194-A198 WeakPolarHBondContact O-CB 3.26Å; T194-A198 PolarHBondContact O-N 3.27Å; C195-A198 WeakPolarHBondContact O-CB 3.32Å; C195-A198 PolarHBondContact O-N 2.98Å; C195-A198 VanDerWaalsContact O-N 3.16Å; I196-A198 PolarHBondContact O-N 3.4Å
199S88Confident89.2Confident34 Ų3461.6 Ų61.624%0.23832%0.317CS..  trans-60.5141.6175.7-59.70000111.9I196 E203 C205I196-S199 WeakPolarHBondContact O-CB 3.43Å; I196-S199 PolarHBondContact O-N 2.81Å; I196-S199 VanDerWaalsContact O-N 3.09Å; I196-S199 PolarHBondContact O-OG 2.86Å; I196-S199 VanDerWaalsContact O-OG 3.07Å; S199-E203 CarbonylContact C-O 3.47Å; S199-E203 WeakPolarHBondContact CA-O 3.26Å; S199-C205 PolarHBondContact OG-N 3.46Å; S199-C205 PolarHBondContact OG-O 3.03Å
200S83.6Confident89.3Confident55 Ų5563.3 Ų63.339%0.38533%0.327SS..  trans-117.8-172.6173.5720000110.9N202 E203 K204S200-N202 VanDerWaalsContact C-N 3.32Å; S200-E203 PolarHBondContact N-O 2.83Å; S200-E203 PolarHBondContact OG-N 3.24Å; S200-K204 PolarHBondContact O-NZ 3.46Å
201L78.6Confident89.3Confident157 Ų15755.9 Ų55.982%0.82230%0.296SS*.SBendtrans-63.7-39.7175.9-173.363.4000111.4
202N71.9Confident89.3Confident66 Ų6655.6 Ų55.635%0.35330%0.295SS..SBendtrans-103.7-10-171.4-62.2-18.9000113.8S200 T367S200-N202 VanDerWaalsContact C-N 3.32Å; N202-T367 PolarHBondContact ND2-OG1 2.75Å
203E77.6Confident89.3Confident21 Ų2159.4 Ų59.410%0.09831%0.309CS..  trans-136.6122.5179.4-173.5171.4176.100110.3N183 S199 S200 H216N183-E203 WeakPolarHBondContact CB-OE2 3.05Å; N183-E203 PolarHBondContact ND2-OE2 2.89Å; S199-E203 CarbonylContact C-O 3.47Å; S199-E203 WeakPolarHBondContact CA-O 3.26Å; S200-E203 PolarHBondContact N-O 2.83Å; S200-E203 PolarHBondContact OG-N 3.24Å; E203-H216 IonicContact OE1-CD2 3.71Å
204K87.7Confident89.3Confident98 Ų9853.6 Ų53.643%0.42628%0.282SS..  trans-105.9124.7179.2-62.4-56.6-175.3-166.30109.7S200 Y206 H216S200-K204 PolarHBondContact O-NZ 3.46Å; K204-Y206 HydrophobicContact CB-CE1 4.43Å; K204-Y206 HydrophobicContact CB-CE2 3.72Å; K204-H216 VanDerWaalsContact O-CB 3.26Å; K204-H216 WeakPolarHBondContact O-CB 3.27Å
205C90.8Very high89.2Confident1 Ų151.2 Ų51.21%0.00727%0.267CS..  trans-93.6138.7168.5-610000109.1C186 C195 S199C186-C205 VanDerWaalsContact CA-SG 3.53Å; C186-C205 HydrophobicContact CB-CB 3.74Å; C186-C205 WeakPolarHBondContact CB-SG 2.83Å; C186-C205 WeakPolarHBondContact SG-CA 3.39Å; C186-C205 WeakPolarHBondContact SG-CB 3.42Å; C186-C205 CovalentContact SG-SG 2.03Å; C186-C205 PolarHBondContact SG-SG 3.18Å; C195-C205 WeakPolarHBondContact O-CB 3.4Å; S199-C205 PolarHBondContact OG-N 3.46Å; S199-C205 PolarHBondContact OG-O 3.03Å
206Y93.2Very high88.8Confident69 Ų6952.1 Ų52.127%0.27127%0.271SS..EExtended strand (participates in β ladder)trans-123.9138.9179.5-58.7-84.9000109.6C195 K204 C214 S215 N234 T236C195-Y206 PolarHBondContact SG-O 3.19Å; C195-Y206 VanDerWaalsContact SG-O 3.4Å; K204-Y206 HydrophobicContact CB-CE1 4.43Å; K204-Y206 HydrophobicContact CB-CE2 3.72Å; Y206-C214 WeakPolarHBondContact O-CA 3.22Å; Y206-S215 PolarHBondContact N-O 2.76Å; Y206-S215 PolarHBondContact O-N 2.03Å; Y206-S215 VanDerWaalsContact O-O 3.08Å; Y206-N234 WeakPolarHBondContact CD1-OD1 3.07Å; Y206-T236 HydrophobicContact CD1-CG2 4.11Å; Y206-T236 HydrophobicContact CE1-CG2 4.36Å
207W95.2Very high88.3Confident18 Ų1850.6 Ų50.67%0.06826%0.264CS..EExtended strand (participates in β ladder)trans-89.1129.1172.2-172.5-109.1000109.3K190 C192 C195 I196 P209 N212 C214 N234 T235K190-W207 VanDerWaalsContact O-CH2 3.3Å; K190-W207 WeakPolarHBondContact O-CH2 3.41Å; C192-W207 HydrophobicContact CB-CB 4.36Å; C192-W207 HydrophobicContact CB-CD2 3.75Å; C192-W207 HydrophobicContact CB-CE3 4.39Å; C192-W207 HydrophobicContact CB-CG 3.72Å; C192-W207 HydrophobicContact CB-CZ2 4.36Å; C192-W207 VanDerWaalsContact SG-CD1 3.6Å; C192-W207 VanDerWaalsContact SG-CG 3.6Å; C195-W207 HydrophobicContact CB-CE3 3.73Å; C195-W207 HydrophobicContact CB-CZ3 4.37Å; I196-W207 HydrophobicContact CD1-CB 4.3Å; W207-P209 WeakPolarHBondContact O-CD 3.14Å; W207-N212 WeakPolarHBondContact CZ2-OD1 3.19Å; W207-C214 HydrophobicContact CE3-CB 3.77Å; W207-C214 HydrophobicContact CZ3-CB 3.9Å; W207-N234 CarbonylContact O-C 3.49Å; W207-N234 VanDerWaalsContact O-CA 3.24Å; W207-N234 WeakPolarHBondContact O-CA 3.41Å; W207-N234 WeakPolarHBondContact O-CB 3.35Å; W207-T235 HydrophobicContact CB-CG2 4.16Å; W207-T235 PolarHBondContact N-O 2.01Å; W207-T235 PolarHBondContact O-N 3.4Å
208C94.7Very high87.7Confident0 Ų047.7 Ų47.70%025%0.246CC..EExtended strand (participates in β ladder)trans-105.1106.2169.3-173.80000110.1I210 I211 N212 K213 W225 C230C208-I210 PolarHBondContact O-N 3.28Å; C208-I211 HydrophobicContact CB-CD1 4.17Å; C208-I211 HydrophobicContact CB-CG1 3.72Å; C208-I211 PolarHBondContact O-N 3.32Å; C208-N212 WeakPolarHBondContact O-CA 3.47Å; C208-N212 PolarHBondContact O-N 3Å; C208-K213 PolarHBondContact N-O 3.38Å; C208-K213 PolarHBondContact O-N 3.21Å; C208-W225 HydrophobicContact CB-CE3 4.02Å; C208-W225 HydrophobicContact CB-CH2 3.92Å; C208-W225 HydrophobicContact CB-CZ3 3.39Å; C208-C230 HydrophobicContact CB-CB 3.63Å; C208-C230 WeakPolarHBondContact CB-SG 3.4Å; C208-C230 WeakPolarHBondContact SG-CB 3.43Å; C208-C230 CovalentContact SG-SG 2.03Å; C208-C230 PolarHBondContact SG-SG 3.24Å
209P92.6Very high87.2Confident68 Ų6847.3 Ų47.344%0.44224%0.243SC..THydrogen-bonded Turntrans-59.2-33.1-178.1-24.734.4000113.3W207 I211 N212 K233 T235W207-P209 WeakPolarHBondContact O-CD 3.14Å; P209-I211 PolarHBondContact O-N 3.33Å; P209-N212 PolarHBondContact O-N 2.8Å; P209-K233 WeakPolarHBondContact CD-O 3.17Å; P209-T235 HydrophobicContact CG-CG2 3.78Å
210I91.8Very high86.7Confident84 Ų8448.3 Ų48.343%0.43125%0.245SC..THydrogen-bonded Turntrans-66.7-37.3-175.4-67.8170000112.6C208 K228 K233C208-I210 PolarHBondContact O-N 3.28Å; I210-K228 HydrophobicContact CG2-CB 3.98Å; I210-K228 HydrophobicContact CG2-CD 4.18Å; I210-K228 HydrophobicContact CG2-CG 4.19Å; I210-K233 HydrophobicContact CD1-CB 3.88Å; I210-K233 HydrophobicContact CD1-CD 3.15Å; I210-K233 HydrophobicContact CD1-CG 4.16Å
211I91.8Very high86.7Confident30 Ų3047 Ų4715%0.15423%0.233CC..THydrogen-bonded Turntrans-101-5.3177.161.9172.7000112.2C208 P209 K213 W225 K228C208-I211 HydrophobicContact CB-CD1 4.17Å; C208-I211 HydrophobicContact CB-CG1 3.72Å; C208-I211 PolarHBondContact O-N 3.32Å; P209-I211 PolarHBondContact O-N 3.33Å; I211-K213 VanDerWaalsContact C-N 3.29Å; I211-K213 HydrophobicContact CD1-CB 3.92Å; I211-K213 HydrophobicContact CD1-CG 4.29Å; I211-K213 HydrophobicContact CG1-CB 3.95Å; I211-K213 HydrophobicContact CG1-CG 4.23Å; I211-K213 WeakPolarHBondContact O-CG 3.1Å; I211-K213 PolarHBondContact O-N 3.01Å; I211-W225 HydrophobicContact CD1-CE3 4.15Å; I211-K228 HydrophobicContact CG2-CB 3.92Å; I211-K228 HydrophobicContact CG2-CG 3.62Å
212N93.4Very high86.8Confident103 Ų10342.5 Ų42.555%0.55121%0.205SC*.THydrogen-bonded Turntrans53.245.5-176.9-160.743.6000112.3W207 C208 P209W207-N212 WeakPolarHBondContact CZ2-OD1 3.19Å; C208-N212 WeakPolarHBondContact O-CA 3.47Å; C208-N212 PolarHBondContact O-N 3Å; P209-N212 PolarHBondContact O-N 2.8Å
213K93.5Very high87.2Confident101 Ų10142.8 Ų42.844%0.43921%0.21SC..EExtended strand (participates in β ladder)trans-135.6148.5-179.1-61.8-64171.3-173.10111.6C208 I211C208-K213 PolarHBondContact N-O 3.38Å; C208-K213 PolarHBondContact O-N 3.21Å; I211-K213 VanDerWaalsContact C-N 3.29Å; I211-K213 HydrophobicContact CD1-CB 3.92Å; I211-K213 HydrophobicContact CD1-CG 4.29Å; I211-K213 HydrophobicContact CG1-CB 3.95Å; I211-K213 HydrophobicContact CG1-CG 4.23Å; I211-K213 WeakPolarHBondContact O-CG 3.1Å; I211-K213 PolarHBondContact O-N 3.01Å
214C92.7Very high87.6Confident1 Ų145.9 Ų45.91%0.00723%0.227CC..EExtended strand (participates in β ladder)trans-89.5137167.9-172.30000110.1C186 S187 Q189 C195 Y206 W207 H221C186-C214 WeakPolarHBondContact O-CB 3.14Å; C186-C214 PolarHBondContact O-SG 2.88Å; S187-C214 WeakPolarHBondContact CA-O 3.04Å; Q189-C214 HydrophobicContact CB-CB 3.83Å; Q189-C214 WeakPolarHBondContact O-CB 3.46Å; C195-C214 WeakPolarHBondContact CA-SG 3.26Å; C195-C214 HydrophobicContact CB-CB 3.49Å; C195-C214 VanDerWaalsContact CB-CB 3.49Å; C195-C214 WeakPolarHBondContact CB-SG 3.31Å; C195-C214 VanDerWaalsContact SG-CA 3.5Å; C195-C214 WeakPolarHBondContact SG-CB 3.41Å; C195-C214 CovalentContact SG-SG 2.01Å; C195-C214 PolarHBondContact SG-SG 3.26Å; Y206-C214 WeakPolarHBondContact O-CA 3.22Å; W207-C214 HydrophobicContact CE3-CB 3.77Å; W207-C214 HydrophobicContact CZ3-CB 3.9Å; C214-H221 PolarHBondContact O-CD2 3.05Å
215S89.9Confident87.5Confident0 Ų041.6 Ų41.60%021%0.208CC..EExtended strand (participates in β ladder)trans-158.2151.3177.4178.90000110.8Y206 G217 D219 W225Y206-S215 PolarHBondContact N-O 2.76Å; Y206-S215 PolarHBondContact O-N 2.03Å; Y206-S215 VanDerWaalsContact O-O 3.08Å; S215-G217 WeakPolarHBondContact OG-CA 3.46Å; S215-G217 PolarHBondContact OG-N 2.83Å; S215-D219 WeakPolarHBondContact CA-OD2 3.37Å; S215-D219 WeakPolarHBondContact CB-OD2 3.2Å; S215-D219 PolarHBondContact OG-OD1 2.66Å; S215-D219 PolarHBondContact OG-OD2 2.81Å; S215-W225 VanDerWaalsContact CB-CE3 3.48Å; S215-W225 VanDerWaalsContact CB-CZ3 3.46Å
216H85.5Confident87.3Confident20 Ų2045.5 Ų45.59%0.09323%0.227CC..  trans-89.57.5165.16285.2000112Y37 E203 K204 F218 D219Y37-H216 AromaticContact CE1-NE2 3.32Å; Y37-H216 VanDerWaalsContact CE1-NE2 3.32Å; Y37-H216 WeakPolarHBondContact CE1-NE2 3.18Å; E203-H216 IonicContact OE1-CD2 3.71Å; K204-H216 VanDerWaalsContact O-CB 3.26Å; K204-H216 WeakPolarHBondContact O-CB 3.27Å; H216-F218 VanDerWaalsContact C-N 3.29Å; H216-F218 PolarHBondContact CE1-O 3.16Å; H216-F218 PolarHBondContact ND1-N 3.24Å; H216-F218 PolarHBondContact O-N 2.85Å; H216-D219 IonicContact CD2-OD2 3.73Å; H216-D219 PolarHBondContact N-OD2 3.33Å
217G82.3Confident87.1Confident4 Ų447.9 Ų47.94%0.04124%0.244CC..SBendtrans81.3-2.9179.600000114.7S215 R222S215-G217 WeakPolarHBondContact OG-CA 3.46Å; S215-G217 PolarHBondContact OG-N 2.83Å; G217-R222 WeakPolarHBondContact O-CD 3.41Å; G217-R222 PolarHBondContact O-NH1 2.82Å
218F78.1Confident87Confident64 Ų6451.7 Ų51.728%0.28126%0.261SS..SBendtrans-131.634.7178.6-61.5-91.4000112.2Y162 H216Y162-F218 HydrophobicContact CD2-CB 4.22Å; Y162-F218 VanDerWaalsContact CD2-O 3.3Å; Y162-F218 WeakPolarHBondContact CD2-O 3.5Å; Y162-F218 WeakPolarHBondContact CE2-O 3.33Å; Y162-F218 WeakPolarHBondContact O-CD1 3.32Å; H216-F218 VanDerWaalsContact C-N 3.29Å; H216-F218 PolarHBondContact CE1-O 3.16Å; H216-F218 PolarHBondContact ND1-N 3.24Å; H216-F218 PolarHBondContact O-N 2.85Å
219D78.5Confident86.8Confident0 Ų058.9 Ų58.90%029%0.288CS..SBendtrans-114.8-166.6176.156.739.4000110.6Y37 S215 H216 H221 R222Y37-D219 HydrophobicContact CD1-CB 3.56Å; Y37-D219 HydrophobicContact CE1-CB 3.91Å; Y37-D219 HydrophobicContact CG-CB 4.04Å; S215-D219 WeakPolarHBondContact CA-OD2 3.37Å; S215-D219 WeakPolarHBondContact CB-OD2 3.2Å; S215-D219 PolarHBondContact OG-OD1 2.66Å; S215-D219 PolarHBondContact OG-OD2 2.81Å; H216-D219 IonicContact CD2-OD2 3.73Å; H216-D219 PolarHBondContact N-OD2 3.33Å; D219-H221 PolarHBondContact O-N 3.29Å; D219-H221 WeakPolarHBondContact OD1-CA 3.38Å; D219-H221 VanDerWaalsContact OD1-CB 3.27Å; D219-H221 WeakPolarHBondContact OD1-CB 3.08Å; D219-H221 IonicContact OD1-CD2 3.76Å; D219-H221 IonicContact OD1-CG 3.4Å; D219-H221 PolarHBondContact OD1-N 3Å; D219-R222 VanDerWaalsContact O-CB 3.23Å; D219-R222 WeakPolarHBondContact O-CB 3.17Å; D219-R222 PolarHBondContact O-N 2.82Å
220I76.6Confident86.8Confident55 Ų5555.6 Ų55.628%0.28227%0.267SS..THydrogen-bonded Turntrans-54-20.4177.658.2164.6000114.4Y37 I39Y37-I220 HydrophobicContact CG-CG2 4.5Å; I39-I220 HydrophobicContact CD1-CD1 4.09Å; I39-I220 HydrophobicContact CD1-CG2 3.87Å; I39-I220 HydrophobicContact CG1-CD1 4.14Å
221H83.3Confident86.6Confident27 Ų2756.9 Ų56.913%0.12527%0.268CS..THydrogen-bonded Turntrans-86.3-5177.9-58.4-42.5000112.9C214 D219 P223 L224 W225C214-H221 PolarHBondContact O-CD2 3.05Å; D219-H221 PolarHBondContact O-N 3.29Å; D219-H221 WeakPolarHBondContact OD1-CA 3.38Å; D219-H221 VanDerWaalsContact OD1-CB 3.27Å; D219-H221 WeakPolarHBondContact OD1-CB 3.08Å; D219-H221 IonicContact OD1-CD2 3.76Å; D219-H221 IonicContact OD1-CG 3.4Å; D219-H221 PolarHBondContact OD1-N 3Å; H221-P223 VanDerWaalsContact C-CD 3.47Å; H221-L224 CarbonylContact O-C 3.59Å; H221-L224 PolarHBondContact O-N 2.76Å; H221-W225 VanDerWaalsContact O-CB 3.31Å; H221-W225 WeakPolarHBondContact O-CB 3.41Å; H221-W225 PolarHBondContact O-N 2.97Å
222R81.4Confident86.4Confident62 Ų6260.9 Ų60.923%0.23429%0.288CS..Hα-helixtrans-44.8-48.7-177.717875.2178.7-149.7-5.9114Y162 G217 D219 L224 W225 M226Y162-R222 HydrophobicContact CG-CG 4.49Å; G217-R222 WeakPolarHBondContact O-CD 3.41Å; G217-R222 PolarHBondContact O-NH1 2.82Å; D219-R222 VanDerWaalsContact O-CB 3.23Å; D219-R222 WeakPolarHBondContact O-CB 3.17Å; D219-R222 PolarHBondContact O-N 2.82Å; R222-L224 PolarHBondContact O-N 2.88Å; R222-W225 WeakPolarHBondContact O-CB 3.35Å; R222-W225 PolarHBondContact O-N 3.4Å; R222-M226 HydrophobicContact CG-CG 4.42Å; R222-M226 WeakPolarHBondContact O-CG 3.24Å; R222-M226 PolarHBondContact O-N 3.18Å
223P80.2Confident86.2Confident72 Ų7261.5 Ų61.547%0.46829%0.286SS..Hα-helixtrans-60.5-45.9-178.6-23.735.4000112.3H221 L227H221-P223 VanDerWaalsContact C-CD 3.47Å; P223-L227 VanDerWaalsContact O-CB 3.28Å; P223-L227 WeakPolarHBondContact O-CB 3.43Å; P223-L227 PolarHBondContact O-N 2.77Å
224L86.1Confident85.9Confident87 Ų8758.9 Ų58.946%0.45528%0.276SS..Hα-helixtrans-70.2-36176.7-71.9169.8000112H221 R222 M226 L227 K228H221-L224 CarbonylContact O-C 3.59Å; H221-L224 PolarHBondContact O-N 2.76Å; R222-L224 PolarHBondContact O-N 2.88Å; L224-M226 VanDerWaalsContact C-N 3.33Å; L224-M226 PolarHBondContact O-N 2.82Å; L224-L227 HydrophobicContact CD2-CD2 4.5Å; L224-L227 PolarHBondContact O-N 2.64Å; L224-K228 WeakPolarHBondContact O-CB 3.5Å; L224-K228 PolarHBondContact O-N 3.33Å
225W86.3Confident85.7Confident8 Ų860.5 Ų60.53%0.0329%0.287CS..Hα-helixtrans-59.3-44.8177-169.1-91.6000111.1C208 I211 S215 H221 R222 R229 C230 N234C208-W225 HydrophobicContact CB-CE3 4.02Å; C208-W225 HydrophobicContact CB-CH2 3.92Å; C208-W225 HydrophobicContact CB-CZ3 3.39Å; I211-W225 HydrophobicContact CD1-CE3 4.15Å; S215-W225 VanDerWaalsContact CB-CE3 3.48Å; S215-W225 VanDerWaalsContact CB-CZ3 3.46Å; H221-W225 VanDerWaalsContact O-CB 3.31Å; H221-W225 WeakPolarHBondContact O-CB 3.41Å; H221-W225 PolarHBondContact O-N 2.97Å; R222-W225 WeakPolarHBondContact O-CB 3.35Å; R222-W225 PolarHBondContact O-N 3.4Å; W225-R229 PolarHBondContact O-N 2.88Å; W225-C230 HydrophobicContact CB-CB 4.33Å; W225-C230 HydrophobicContact CD2-CB 3.24Å; W225-C230 VanDerWaalsContact CE2-CB 3.47Å; W225-C230 HydrophobicContact CE3-CB 3.43Å; W225-C230 VanDerWaalsContact CE3-CB 3.43Å; W225-C230 HydrophobicContact CG-CB 3.67Å; W225-C230 HydrophobicContact CH2-CB 4.01Å; W225-C230 HydrophobicContact CZ2-CB 3.87Å; W225-C230 WeakPolarHBondContact CZ2-O 2.94Å; W225-C230 HydrophobicContact CZ3-CB 3.81Å; W225-C230 WeakPolarHBondContact O-CB 3.47Å; W225-C230 PolarHBondContact O-N 2.87Å; W225-N234 HydrophobicContact CH2-CB 3.73Å; W225-N234 HydrophobicContact CZ2-CB 3.84Å
226M86.7Confident85.4Confident82 Ų8264.5 Ų64.540%0.40431%0.311SS..Hα-helixtrans-70.6-49.9175.4-64.6-53.7-64.500111.3R222 L224 K228 R229 Y231R222-M226 HydrophobicContact CG-CG 4.42Å; R222-M226 WeakPolarHBondContact O-CG 3.24Å; R222-M226 PolarHBondContact O-N 3.18Å; L224-M226 VanDerWaalsContact C-N 3.33Å; L224-M226 PolarHBondContact O-N 2.82Å; M226-K228 VanDerWaalsContact C-N 3.32Å; M226-K228 PolarHBondContact O-N 3.46Å; M226-R229 PolarHBondContact O-N 2.85Å; M226-Y231 HydrophobicContact CE-CD1 4.16Å; M226-Y231 HydrophobicContact CE-CE1 4.14Å; M226-Y231 HydrophobicContact SD-CD1 4.09Å
227L89.1Confident85.3Confident119 Ų11971 Ų7162%0.62334%0.339SS*.Hα-helixtrans-57.4-42.3-177.7-179.465.5000112.7P223 L224 R229P223-L227 VanDerWaalsContact O-CB 3.28Å; P223-L227 WeakPolarHBondContact O-CB 3.43Å; P223-L227 PolarHBondContact O-N 2.77Å; L224-L227 HydrophobicContact CD2-CD2 4.5Å; L224-L227 PolarHBondContact O-N 2.64Å; L227-R229 VanDerWaalsContact C-N 3.29Å
228K92.9Very high85.5Confident99 Ų9972.9 Ų72.943%0.4335%0.351SS..THydrogen-bonded Turntrans-908.1-180-61.4-61.5-172.6178.80113.4I210 I211 L224 M226 C230I210-K228 HydrophobicContact CG2-CB 3.98Å; I210-K228 HydrophobicContact CG2-CD 4.18Å; I210-K228 HydrophobicContact CG2-CG 4.19Å; I211-K228 HydrophobicContact CG2-CB 3.92Å; I211-K228 HydrophobicContact CG2-CG 3.62Å; L224-K228 WeakPolarHBondContact O-CB 3.5Å; L224-K228 PolarHBondContact O-N 3.33Å; M226-K228 VanDerWaalsContact C-N 3.32Å; M226-K228 PolarHBondContact O-N 3.46Å; K228-C230 PolarHBondContact O-N 3.07Å
229R90.9Very high85.3Confident150 Ų15077.9 Ų77.957%0.56638%0.375SS*.THydrogen-bonded Turntrans53.437.7-179-55.5-175.5180176.9-1.8113W225 M226 L227 Y231 I232 K233W225-R229 PolarHBondContact O-N 2.88Å; M226-R229 PolarHBondContact O-N 2.85Å; L227-R229 VanDerWaalsContact C-N 3.29Å; R229-Y231 HydrophobicContact CB-CE1 3.98Å; R229-Y231 HydrophobicContact CG-CE1 4.15Å; R229-Y231 PolarHBondContact O-N 3.09Å; R229-I232 PolarHBondContact O-N 2.84Å; R229-K233 PolarHBondContact O-N 2.8Å
230C91.8Very high84.2Confident0 Ų085.9 Ų85.90%041%0.413CS..Hα-helixtrans-64.5-18.2178-68.80000112.4C208 W225 K228 I232 N234C208-C230 HydrophobicContact CB-CB 3.63Å; C208-C230 WeakPolarHBondContact CB-SG 3.4Å; C208-C230 WeakPolarHBondContact SG-CB 3.43Å; C208-C230 CovalentContact SG-SG 2.03Å; C208-C230 PolarHBondContact SG-SG 3.24Å; W225-C230 HydrophobicContact CB-CB 4.33Å; W225-C230 HydrophobicContact CD2-CB 3.24Å; W225-C230 VanDerWaalsContact CE2-CB 3.47Å; W225-C230 HydrophobicContact CE3-CB 3.43Å; W225-C230 VanDerWaalsContact CE3-CB 3.43Å; W225-C230 HydrophobicContact CG-CB 3.67Å; W225-C230 HydrophobicContact CH2-CB 4.01Å; W225-C230 HydrophobicContact CZ2-CB 3.87Å; W225-C230 WeakPolarHBondContact CZ2-O 2.94Å; W225-C230 HydrophobicContact CZ3-CB 3.81Å; W225-C230 WeakPolarHBondContact O-CB 3.47Å; W225-C230 PolarHBondContact O-N 2.87Å; K228-C230 PolarHBondContact O-N 3.07Å; C230-I232 PolarHBondContact O-N 2.95Å; C230-N234 WeakPolarHBondContact O-CB 2.96Å; C230-N234 PolarHBondContact O-N 2.93Å; C230-N234 PolarHBondContact O-ND2 2.93Å
231Y86.7Confident82.5Confident111 Ų11189 Ų8944%0.43544%0.439SS..Hα-helixtrans-62.8-24.5170.264-88.4000112.8M226 R229 N234M226-Y231 HydrophobicContact CE-CD1 4.16Å; M226-Y231 HydrophobicContact CE-CE1 4.14Å; M226-Y231 HydrophobicContact SD-CD1 4.09Å; R229-Y231 HydrophobicContact CB-CE1 3.98Å; R229-Y231 HydrophobicContact CG-CE1 4.15Å; R229-Y231 PolarHBondContact O-N 3.09Å; Y231-N234 PolarHBondContact O-ND2 2.92Å
232I88.9Confident80.2Confident113 Ų11393.1 Ų93.158%0.57947%0.466SS*.Hα-helixtrans-98.4-43.8172.3-49.6-178.6000110.8R229 C230 N234R229-I232 PolarHBondContact O-N 2.84Å; C230-I232 PolarHBondContact O-N 2.95Å; I232-N234 PolarHBondContact O-N 3.49Å
233K88.9Confident77.7Confident117 Ų11796.2 Ų96.251%0.50949%0.492SS..Hα-helixtrans-92.58.8-167-57.8-172.2-178.3-177.50114.4P209 I210 R229P209-K233 WeakPolarHBondContact CD-O 3.17Å; I210-K233 HydrophobicContact CD1-CB 3.88Å; I210-K233 HydrophobicContact CD1-CD 3.15Å; I210-K233 HydrophobicContact CD1-CG 4.16Å; R229-K233 PolarHBondContact O-N 2.8Å
234N88.1Confident75.5Confident45 Ų4596.9 Ų96.924%0.24150%0.499CS..  trans-71.1163.5172.867.366.4000111.6Y206 W207 W225 C230 Y231 I232Y206-N234 WeakPolarHBondContact CD1-OD1 3.07Å; W207-N234 CarbonylContact O-C 3.49Å; W207-N234 VanDerWaalsContact O-CA 3.24Å; W207-N234 WeakPolarHBondContact O-CA 3.41Å; W207-N234 WeakPolarHBondContact O-CB 3.35Å; W225-N234 HydrophobicContact CH2-CB 3.73Å; W225-N234 HydrophobicContact CZ2-CB 3.84Å; C230-N234 WeakPolarHBondContact O-CB 2.96Å; C230-N234 PolarHBondContact O-N 2.93Å; C230-N234 PolarHBondContact O-ND2 2.93Å; Y231-N234 PolarHBondContact O-ND2 2.92Å; I232-N234 PolarHBondContact O-N 3.49Å
235T86.8Confident72.8Confident36 Ų3697.9 Ų97.922%0.22151%0.509CS..BIsolated β-bridgetrans-136.4147.6177-174.40000110.4I196 W207 P209 K237I196-T235 WeakPolarHBondContact CD1-O 3.47Å; W207-T235 HydrophobicContact CB-CG2 4.16Å; W207-T235 PolarHBondContact N-O 2.01Å; W207-T235 PolarHBondContact O-N 3.4Å; P209-T235 HydrophobicContact CG-CG2 3.78Å; T235-K237 WeakPolarHBondContact CG2-O 3.45Å; T235-K237 PolarHBondContact OG1-N 3.07Å; T235-K237 PolarHBondContact OG1-O 3.17Å
236T84.1Confident70.5Confident84 Ų84107.7 Ų107.752%0.51555%0.547SS..SBendtrans-103.1-0.2163.855.40000112.3I196 Y206I196-T236 HydrophobicContact CD1-CG2 4.43Å; Y206-T236 HydrophobicContact CD1-CG2 4.11Å; Y206-T236 HydrophobicContact CE1-CG2 4.36Å
237K84.7Confident67.9Low156 Ų156108.9 Ų108.968%0.67856%0.559SS**  trans-108.3115.3177-62.9-178.8-178.4179.50108.9T235 Q239T235-K237 WeakPolarHBondContact CG2-O 3.45Å; T235-K237 PolarHBondContact OG1-N 3.07Å; T235-K237 PolarHBondContact OG1-O 3.17Å; K237-Q239 PolarHBondContact O-N 3.25Å
238C85Confident65.2Low44 Ų44108.5 Ų108.530%0.29757%0.566SS.*  trans-87.494.2172-54.20000107.2C192 E193C192-C238 HydrophobicContact CB-CB 3.73Å; C192-C238 WeakPolarHBondContact CB-SG 3.42Å; C192-C238 PolarHBondContact O-SG 3.19Å; C192-C238 WeakPolarHBondContact SG-CA 3.34Å; C192-C238 WeakPolarHBondContact SG-CB 3.5Å; C192-C238 CovalentContact SG-SG 2.04Å; C192-C238 PolarHBondContact SG-SG 3.42Å; E193-C238 HydrophobicContact CG-CB 4.08Å; E193-C238 PolarHBondContact N-SG 2.93Å; E193-C238 VanDerWaalsContact N-SG 3.37Å
239Q74Confident62.3Low168 Ų168109.8 Ų109.879%0.78558%0.578SS**  trans-81.3130165.7-71.1-178.9-35.800107K237 S241K237-Q239 PolarHBondContact O-N 3.25Å; Q239-S241 PolarHBondContact O-N 2.03Å
240E55Low59.8Low168 Ų168111.3 Ų111.379%0.78559%0.591SS**  trans-50.1118.3167.9-70.5-178.3169.800107.1T242E240-T242 PolarHBondContact O-N 3.4Å
241S41.5Very low57.1Low121 Ų121120.6 Ų120.685%0.84664%0.635SS**  trans-69.480.8171.1-61.40000107Q239 T243Q239-S241 PolarHBondContact O-N 2.03Å; S241-T243 PolarHBondContact O-N 3.29Å
242T34.4Very low54.4Low113 Ų113123.9 Ų123.969%0.69366%0.659SS**  trans-61.795.8152.836.30000105.8E240 S244E240-T242 PolarHBondContact O-N 3.4Å; T242-S244 VanDerWaalsContact C-N 3.34Å; T242-S244 PolarHBondContact O-N 3.2Å
243T29.3Very low51.5Low127 Ų127123.5 Ų123.578%0.77967%0.666SS**  trans13.373.4150.2-39.60000113.6S241 V245S241-T243 PolarHBondContact O-N 3.29Å; T243-V245 HydrophobicContact CG2-CG2 4.47Å
244S34Very low48.7Very low86 Ų86123 Ų12360%0.60168%0.677SS**  trans-88.1106.5153.648.70000105T242 Y246T242-S244 VanDerWaalsContact C-N 3.34Å; T242-S244 PolarHBondContact O-N 3.2Å; S244-Y246 VanDerWaalsContact C-N 3.3Å; S244-Y246 PolarHBondContact O-N 2.84Å
245V29.7Very low45.9Very low109 Ų109130.2 Ų130.266%0.66171%0.712SS**  trans-49.197.4168178.10000107T243 T247T243-V245 HydrophobicContact CG2-CG2 4.47Å; V245-T247 HydrophobicContact CG1-CG2 3.93Å; V245-T247 PolarHBondContact O-N 2.91Å
246Y37.4Very low43.1Very low213 Ų213139.8 Ų139.884%0.83574%0.744SS**  trans-70.895154.1-72.8-78.9000104.5S244 S248S244-Y246 VanDerWaalsContact C-N 3.3Å; S244-Y246 PolarHBondContact O-N 2.84Å; Y246-S248 PolarHBondContact O-N 3.18Å
247T33Very low40.4Very low107 Ų107141.6 Ų141.666%0.65676%0.755SS**  trans-47.3114.7168.138.20000107.9V245 D249V245-T247 HydrophobicContact CG1-CG2 3.93Å; V245-T247 PolarHBondContact O-N 2.91Å; T247-D249 PolarHBondContact O-N 3.44Å; T247-D249 VanDerWaalsContact O-N 3.16Å
248S31.5Very low37.7Very low111 Ų111140.5 Ų140.578%0.77676%0.762SS**  trans-63106.1169.953.30000108.7Y246Y246-S248 PolarHBondContact O-N 3.18Å
249D33Very low35Very low127 Ų127147.7 Ų147.768%0.67979%0.791SS**  trans-130.6124.6163.6-78.4-35.2000107.9T247T247-D249 PolarHBondContact O-N 3.44Å; T247-D249 VanDerWaalsContact O-N 3.16Å
250H37.6Very low32.8Very low182 Ų182147.5 Ų147.584%0.84379%0.79SS**SBendtrans59.1108.6154.6-74.2-97.5000117.5
251E34.9Very low31.4Very low195 Ų195149.8 Ų149.891%0.91179%0.793SS**  cis-137.6130.634.8-74.1-178.2124.300111.8
252L31.4Very low30.7Very low179 Ų179148 Ų14894%0.93778%0.78SS**  trans-85.3124.1171.5-175.877.8000108.8
253S27.7Very low30.4Very low106 Ų106149.8 Ų149.874%0.74179%0.785SS**  trans157127.7133.7-172.10000112.6
254S29Very low30.2Very low106 Ų106149.4 Ų149.474%0.74178%0.783SS**  trans76.494.8167.2800000118.4
255M29.5Very low30.2Very low196 Ų196153.5 Ų153.597%0.96679%0.79SS**  -174.7100.1113.1-99-172-170.800109.3
256R28.9Very low30.1Very low237 Ų237153.1 Ų153.189%0.89479%0.79SS**  trans-77.7116.1173-165.7176.7-176.5-177.61.4107.9
257T26.7Very low29.5Very low122 Ų122147.1 Ų147.175%0.74877%0.772SS**  trans14.4110.4152.754.50000118
258T28.7Very low29.3Very low134 Ų134147.8 Ų147.882%0.82277%0.768SS**  trans-148.1127.5135.229.70000109.6H260T258-H260 PolarHBondContact O-N 3.02Å
259E27.7Very low29Very low194 Ų194147.2 Ų147.291%0.90776%0.764SS**  trans-68.1104.9176.1-62.5179.8153.700109.8
260H27.3Very low28.7Very low164 Ų164149.2 Ų149.276%0.75977%0.767SS**  trans-143.1112.6159.1-87.7-76.3000108.6T258 S262T258-H260 PolarHBondContact O-N 3.02Å; H260-S262 PolarHBondContact O-N 3Å
261Y27Very low28.1Very low217 Ų217145.9 Ų145.985%0.85176%0.759SS**  trans-64.185.9164.8-104.8-93.5000108.3
262S25.4Very low27.7Very low82 Ų82143.3 Ų143.357%0.57375%0.752SS**  trans-106.8111.9168.7-610000107.2H260 T264H260-S262 PolarHBondContact O-N 3Å; S262-T264 PolarHBondContact O-N 3.16Å; S262-T264 PolarHBondContact O-OG1 3.35Å
263N28.5Very low27.4Very low152 Ų152145 Ų14581%0.81375%0.747SS**  trans-6684.9173.5-70.7-19.8000109.3
264T26.2Very low27.5Very low118 Ų118145 Ų14572%0.72475%0.747SS**  trans-140.9102.7170.226.20000106.6S262S262-T264 PolarHBondContact O-N 3.16Å; S262-T264 PolarHBondContact O-OG1 3.35Å
265F32.6Very low27.2Very low172 Ų172149.1 Ų149.175%0.75476%0.755SS**  trans-61.6135.7170.7-83.3-84.9000109N267F265-N267 PolarHBondContact O-N 3.14Å
266P28.5Very low27Very low102 Ų102145.3 Ų145.366%0.66274%0.742SS**  trans-61.7123174.4-18.530000110.3H268P266-H268 PolarHBondContact O-N 3.4Å
267N24.5Very low26.9Very low86 Ų86139.7 Ų139.746%0.4674%0.735SS.*  trans-63.697.2167.7-81.6-11.3000109.8F265 Y309F265-N267 PolarHBondContact O-N 3.14Å; N267-Y309 HydrophobicContact CB-CE1 4.17Å; N267-Y309 HydrophobicContact CB-CE2 3.83Å; N267-Y309 VanDerWaalsContact CB-OH 3.3Å; N267-Y309 WeakPolarHBondContact CB-OH 3.3Å; N267-Y309 WeakPolarHBondContact ND2-CE2 3.14Å; N267-Y309 PolarHBondContact ND2-OH 3.21Å; N267-Y309 VanDerWaalsContact OD1-CD2 3.3Å; N267-Y309 WeakPolarHBondContact OD1-CD2 3.32Å; N267-Y309 WeakPolarHBondContact OD1-CE2 3.46Å
268H29.7Very low26.8Very low122 Ų122142.3 Ų142.357%0.56574%0.743SS**  trans-120.4110.3166.9-86.6-68.4000110.6P266 F270P266-H268 PolarHBondContact O-N 3.4Å; H268-F270 HydrophobicContact CB-CD2 4.28Å; H268-F270 HydrophobicContact CB-CE2 3.69Å; H268-F270 HydrophobicContact CB-CZ 3.93Å; H268-F270 VanDerWaalsContact O-CD2 3.3Å; H268-F270 WeakPolarHBondContact O-CD2 3.5Å; H268-F270 PolarHBondContact O-N 2.92Å
269S24Very low26.6Very low98 Ų98139.6 Ų139.669%0.68574%0.742SS**  trans-62.7105.3161.352.70000108.4
270F26.7Very low26.5Very low169 Ų169138.2 Ų138.274%0.74174%0.74SS**  trans-86.1113.8170.2-71.6-80.3000108.5H268H268-F270 HydrophobicContact CB-CD2 4.28Å; H268-F270 HydrophobicContact CB-CE2 3.69Å; H268-F270 HydrophobicContact CB-CZ 3.93Å; H268-F270 VanDerWaalsContact O-CD2 3.3Å; H268-F270 WeakPolarHBondContact O-CD2 3.5Å; H268-F270 PolarHBondContact O-N 2.92Å
271T26.1Very low26.5Very low112 Ų112136 Ų13669%0.68774%0.743SS**  trans-63.7131.4170.634.90000109.8Y273T271-Y273 PolarHBondContact O-N 3.43Å
272N24.9Very low26.3Very low141 Ų141132 Ų13275%0.75474%0.741SS**  trans-60.1114.3175-71.1-28.6000110
273Y25.7Very low26.4Very low215 Ų215133.9 Ų133.984%0.84375%0.749SS**  trans-108.995.8159.1-84-82.4000108.1T271T271-Y273 PolarHBondContact O-N 3.43Å
274S29.7Very low26.3Very low105 Ų105133.7 Ų133.773%0.73475%0.748SS**  trans-72.2120.1167.246.90000109.5T276S274-T276 PolarHBondContact O-N 3.31Å
275E23Very low26.3Very low193 Ų193132.7 Ų132.790%0.90275%0.746SS**  trans-69106.2161.9-76.7179.5167.500108.7
276T26.2Very low26Very low116 Ų116130.2 Ų130.271%0.71275%0.745SS**  trans-163.3123.9145.2-7.20000112S274S274-T276 PolarHBondContact O-N 3.31Å
277T26.7Very low25.9Very low120 Ų120133.9 Ų133.974%0.73675%0.751SS**  trans61.9121139.549.70000120.5
278L23.2Very low26Very low176 Ų176135.3 Ų135.392%0.92176%0.763SS**  trans-3128.2149.8-74.987.7000116.7
279G25.7Very low26.3Very low77 Ų77134.5 Ų134.579%0.79477%0.768SS**  trans148.2101.4153.500000114.4
280L24.2Very low26.5Very low166 Ų166135.5 Ų135.587%0.86977%0.766SS**  trans-10.6143.3164.8-87.771.3000120.7
281S27.3Very low26.7Very low116 Ų116135.6 Ų135.681%0.81177%0.768SS**  trans78.5103.4140.5650000120
282T23.6Very low26.7Very low133 Ų133133.2 Ų133.282%0.81677%0.767SS**  trans-77.2140.9159.544.90000111.9
283T26.6Very low26.8Very low123 Ų123134.9 Ų134.976%0.75577%0.774SS**  trans-167.1130.1132.737.40000112.1
284N28.2Very low26.7Very low147 Ų147129 Ų12979%0.78677%0.765SS**  trans71.3143.6141.6-61.3-3.6000118.5
285S25.6Very low26.5Very low98 Ų98128.8 Ų128.869%0.68576%0.763SS**  cis171167.7-11.145.40000106.2
286V26.9Very low26.4Very low120 Ų120127.9 Ų127.973%0.72776%0.761SS**  trans111.3103.6149.2-171.80000120
287F25.1Very low26.3Very low178 Ų178133.4 Ų133.478%0.78177%0.769SS**  47.3117129-70.8-90.7000125.5
288T27Very low26.2Very low117 Ų117133.5 Ų133.572%0.71877%0.77SS**  35.2172.9118.3670000123.6
289P36.6Very low26.2Very low104 Ų104130.4 Ų130.468%0.67576%0.758SS**  cis-135.9-169.1-48.437.5-17.5000112.4
290D28.3Very low26.1Very low120 Ų120136 Ų13664%0.64276%0.764SS**  141.5145121.3-117.7-27.8000120.4
291H31.2Very low26Very low170 Ų170135.5 Ų135.579%0.78776%0.757SS**  trans75.2139.1158.3-51.7-39.7000121.7
292G26.1Very low25.8Very low63 Ų63141.3 Ų141.365%0.64976%0.762SS**  cis162.4144.7-2.200000112.9
293L25.6Very low25.6Very low175 Ų175140 Ų14092%0.91676%0.759SS**  trans66.2146.3153-67.2126.7000120
294S23.9Very low25.5Very low92 Ų92140.5 Ų140.564%0.64376%0.757SS**  cis-177.6147.2148.90000112.9
295S24.8Very low25.2Very low101 Ų101140.5 Ų140.571%0.70676%0.762SS**  trans70.3147.5147.989.10000119.3
296M22.2Very low25.2Very low174 Ų174143.6 Ų143.686%0.85776%0.764SS**  cis-163.716014.8-140.7178-67.500111.3
297R22.7Very low25Very low232 Ų232144.3 Ų144.388%0.87576%0.762SS**  trans-41.9158.5-177.7-75.3171.8168.8175.2-4.6118.5
298T25.6Very low25Very low122 Ų122141.5 Ų141.575%0.74876%0.756SS**  -160.7129.858460000116.4
299T22.2Very low24.8Very low111 Ų111139.9 Ų139.968%0.68174%0.737SS**  trans37.5118.7139.255.10000123.5
300E24.4Very low24.2Very low195 Ų195140.4 Ų140.491%0.91174%0.743SS**  -150.4134111.7-104.3-177.4-163.900110.4
301H21.5Very low24.2Very low155 Ų155141.2 Ų141.272%0.71874%0.741SS**  trans-89.7116.1-167.3-90.8-101.7000111.9
302Y22.7Very low23.9Very low238 Ų238138.7 Ų138.793%0.93374%0.738SS**  trans-135.7100.2145.7-84.3-79.5000108.8N304Y302-N304 PolarHBondContact O-N 3.01Å
303S20.3Very low23.9Very low106 Ų106142 Ų14274%0.74174%0.74SS**  trans-71.4107.3175.342.60000110.1
304N24.5Very low23.8Very low133 Ų133144.1 Ų144.171%0.71174%0.738SS**  trans-138.6114.5150.1-88.6-26.6000107.9Y302 F306Y302-N304 PolarHBondContact O-N 3.01Å; N304-F306 HydrophobicContact CB-CE2 4.21Å; N304-F306 VanDerWaalsContact O-CD2 3.28Å; N304-F306 WeakPolarHBondContact O-CD2 3.43Å; N304-F306 PolarHBondContact O-N 3.39Å
305T22.5Very low24.1Very low146 Ų146144.2 Ų144.290%0.89674%0.738SS**  trans-62.7111177.139.50000110.5
306F24.5Very low24.1Very low164 Ų164148.5 Ų148.572%0.71975%0.747SS**  trans-101114.1167.3-73.2-82.5000109.2N304N304-F306 HydrophobicContact CB-CE2 4.21Å; N304-F306 VanDerWaalsContact O-CD2 3.28Å; N304-F306 WeakPolarHBondContact O-CD2 3.43Å; N304-F306 PolarHBondContact O-N 3.39Å
307L23.8Very low24.3Very low134 Ų134146.4 Ų146.470%0.70274%0.744SS**  trans-78.1124.9168.9-79.9159.6000109Y309L307-Y309 HydrophobicContact CB-CE2 3.88Å
308N23.5Very low24.4Very low120 Ų120141.7 Ų141.764%0.64274%0.742SS**  trans-65.5126.3178.1-73-25.6000111.6Y150Y150-N308 WeakPolarHBondContact CE2-OD1 3.21Å
309Y24.8Very low24.3Very low83 Ų83144.8 Ų144.833%0.32575%0.753SS.*  trans-128.9116.5163.5-73-86000110.7N267 L307N267-Y309 HydrophobicContact CB-CE1 4.17Å; N267-Y309 HydrophobicContact CB-CE2 3.83Å; N267-Y309 VanDerWaalsContact CB-OH 3.3Å; N267-Y309 WeakPolarHBondContact CB-OH 3.3Å; N267-Y309 WeakPolarHBondContact ND2-CE2 3.14Å; N267-Y309 PolarHBondContact ND2-OH 3.21Å; N267-Y309 VanDerWaalsContact OD1-CD2 3.3Å; N267-Y309 WeakPolarHBondContact OD1-CD2 3.32Å; N267-Y309 WeakPolarHBondContact OD1-CE2 3.46Å; L307-Y309 HydrophobicContact CB-CE2 3.88Å
310S23.3Very low24.4Very low114 Ų114142.7 Ų142.780%0.79775%0.753SS**  trans-82126.1167.441.90000109.2
311F27.1Very low24.3Very low137 Ų137141.5 Ų141.560%0.60175%0.752SS**  trans-113.5117.6168.1-67.2-80.7000108.5
312T25.2Very low24.3Very low117 Ų117138.6 Ų138.672%0.71875%0.749SS**  trans-73.6124.4170.632.30000109.3Y314T312-Y314 PolarHBondContact O-N 3.15Å
313N27.1Very low24.3Very low132 Ų132133 Ų13371%0.70674%0.74SS**  trans-67.9122.2173-81.3-30.6000109.7S315N313-S315 PolarHBondContact O-N 3.39Å
314Y24Very low24.5Very low221 Ų221133.4 Ų133.487%0.86774%0.738SS**  trans-69.1115.7162.1-86.3-93.5000108.5T312T312-Y314 PolarHBondContact O-N 3.15Å
315S28.3Very low24.5Very low93 Ų93134.2 Ų134.265%0.6574%0.742SS**  trans-95.3120.7158.945.20000107.1N313 T317N313-S315 PolarHBondContact O-N 3.39Å; S315-T317 PolarHBondContact O-N 3.22Å
316E26Very low24.6Very low191 Ų191133 Ų13389%0.89374%0.739SS**  trans-74.1106.3165.2-76-179.5171.300107
317T26.9Very low24.6Very low130 Ų130130.6 Ų130.680%0.79874%0.738SS**PPolyproline II helixtrans-101.6129.2170.314.90000109.3S315S315-T317 PolarHBondContact O-N 3.22Å
318T23.9Very low24.6Very low134 Ų134133.3 Ų133.382%0.82275%0.745SS**PPolyproline II helixtrans-71.5159.5-179.637.70000112.5G320T318-G320 PolarHBondContact O-N 3.44Å
319L23.6Very low24.9Very low187 Ų187133.4 Ų133.498%0.97975%0.75SS**SBendtrans-58.6121.6159.5-99.391000110
320G23.8Very low25.6Very low66 Ų66134.3 Ų134.368%0.6877%0.766SS**  trans163.2121.816500000116.6T318T318-G320 PolarHBondContact O-N 3.44Å
321L22.4Very low25.8Very low171 Ų171135 Ų13590%0.89576%0.76SS**  trans7399.2154.2-73.2139000123.5
322S21.4Very low25.9Very low93 Ų93136.9 Ų136.965%0.6577%0.771SS**  trans30.1123.7135.768.80000125.6
323T23.5Very low25.9Very low121 Ų121134.5 Ų134.574%0.74277%0.769SS**  77.395.8127.256.40000123
324T23.6Very low25.6Very low114 Ų114136.2 Ų136.270%0.69978%0.778SS**  46.5138.6113.156.90000124.6
325N25.5Very low25.5Very low151 Ų151130.8 Ų130.881%0.80777%0.772SS**  trans91.2140.2151.6-59.5-17.2000116
326S24.3Very low25.2Very low119 Ų119131.4 Ų131.483%0.83278%0.776SS**  cis-162.5179.12447.30000112.4
327V25.2Very low25Very low115 Ų115130.8 Ų130.870%0.69778%0.775SS**  trans-102.4166.1-158.3-1710000113.7
328F23Very low24.7Very low190 Ų190136 Ų13683%0.83378%0.781SS**  trans118131.8143.1-78.8-77.6000119.9
329T30.1Very low24.5Very low122 Ų122135.8 Ų135.875%0.74878%0.779SS**  trans-95.6-157.7178.853.10000111
330P39.2Very low24.4Very low102 Ų102133 Ų13366%0.66277%0.77SS**  cis-133.5-177.5-33.426.3-3.5000113
331D27.8Very low24.3Very low128 Ų128139 Ų13968%0.68478%0.78SS**  169.2145.4121.8-101.8-22.7000116.9
332H28.4Very low24.3Very low178 Ų178138.2 Ų138.282%0.82477%0.772SS**  trans54.6146.9157.4-55.8-54.8000120.7
333G25.1Very low24.3Very low66 Ų66145.4 Ų145.468%0.6879%0.787SS**  cis165.5140.31.400000110.2
334L22.4Very low24.2Very low169 Ų169143.4 Ų143.489%0.88578%0.777SS**  trans61.9118.5149.8-73.4152.4000124.2
335S22Very low24.3Very low107 Ų107146.1 Ų146.175%0.74879%0.788SS**  110.8127.3119.279.80000122.9
336S22.1Very low24Very low106 Ų106144.6 Ų144.674%0.74178%0.784SS**  trans94111.2136.9100.70000122.8
337M20Very low23.8Very low177 Ų177148.5 Ų148.587%0.87279%0.786SS**  trans16.9125.3134.8-77.9-178.6-9200121
338R20.7Very low23.6Very low240 Ų240150 Ų15091%0.90679%0.79SS**  -179.1151.897.9-106.2-177.5-173.9-173.71.9112.4
339T21.1Very low23.4Very low129 Ų129148.2 Ų148.279%0.79179%0.789SS**  trans-62.8138.3-172.349.90000116.2
340T21.9Very low23Very low130 Ų130151.3 Ų151.380%0.79879%0.788SS**  trans-161.9123.6139.919.40000109.2H342T340-H342 PolarHBondContact O-N 3.31Å
341E21.1Very low22Very low191 Ų191151.6 Ų151.689%0.89379%0.793SS**  trans-65.7113.7170.3-66.8177.6159.900109.2
342H22.6Very low21.8Very low155 Ų155153.8 Ų153.872%0.71880%0.796SS**  trans-144.8109.1162-93.7-77.1000108.7T340 S344T340-H342 PolarHBondContact O-N 3.31Å; H342-S344 VanDerWaalsContact C-N 3.34Å; H342-S344 PolarHBondContact O-N 3.43Å
343Y21.6Very low21.4Very low244 Ų244151.2 Ų151.296%0.95779%0.793SS**  trans-59.499.7161.3-84.1-91000107.9
344S21.7Very low21.2Very low78 Ų78155.2 Ų155.255%0.54580%0.799SS.*  trans-153.789.3168.843.90000107H342 T346H342-S344 VanDerWaalsContact C-N 3.34Å; H342-S344 PolarHBondContact O-N 3.43Å; S344-T346 PolarHBondContact O-N 3.39Å; S344-T346 PolarHBondContact O-OG1 2.92Å
345N23.7Very low21.2Very low172 Ų172157.3 Ų157.392%0.9280%0.797SS**  trans-66.794.3167-91.9-10.4000107.4
346T20.9Very low21.3Very low118 Ų118156.9 Ų156.972%0.72479%0.794SS**  trans-58.4126.4167.69.30000108.5S344 L348S344-T346 PolarHBondContact O-N 3.39Å; S344-T346 PolarHBondContact O-OG1 2.92Å; T346-L348 PolarHBondContact O-N 3.35Å
347F20.2Very low21.4Very low201 Ų201159.8 Ų159.888%0.88280%0.796SS**  trans-55.6108.6165.3-81.6-99.9000109
348L20.2Very low21.5Very low148 Ų148156.8 Ų156.878%0.77579%0.788SS**  trans-104.8105.7160.4-87.8162.9000107.8T346 Y350T346-L348 PolarHBondContact O-N 3.35Å; L348-Y350 PolarHBondContact O-N 3.29Å
349N19.2Very low21.6Very low152 Ų152151.1 Ų151.181%0.81378%0.78SS**  trans-46.8106.5169.7-75.7-31000110.4
350Y21.1Very low21.7Very low187 Ų187153.6 Ų153.673%0.73379%0.787SS**  trans-104.697.9152.8-88.5-82.1000108.1L348 F352L348-Y350 PolarHBondContact O-N 3.29Å; Y350-F352 HydrophobicContact CD1-CD2 4.45Å; Y350-F352 AromaticContact CD1-CE2 3.54Å; Y350-F352 HydrophobicContact CD1-CE2 3.54Å; Y350-F352 AromaticContact CD1-CZ 3.82Å; Y350-F352 HydrophobicContact CD1-CZ 3.82Å; Y350-F352 HydrophobicContact CE1-CZ 4.47Å; Y350-F352 AromaticContact CG-CE2 3.85Å; Y350-F352 HydrophobicContact CG-CE2 3.85Å; Y350-F352 PolarHBondContact O-N 3.34Å; Y350-F352 VanDerWaalsContact O-N 3.09Å
351S19Very low21.9Very low108 Ų108150.3 Ų150.376%0.75578%0.779SS**  trans-62.999.5159.245.20000108.5
352F22.1Very low22.1Very low174 Ų174146 Ų14676%0.76377%0.768SS**  trans-102.4100.1158.5-74.6-73.9000108.5Y350Y350-F352 HydrophobicContact CD1-CD2 4.45Å; Y350-F352 AromaticContact CD1-CE2 3.54Å; Y350-F352 HydrophobicContact CD1-CE2 3.54Å; Y350-F352 AromaticContact CD1-CZ 3.82Å; Y350-F352 HydrophobicContact CD1-CZ 3.82Å; Y350-F352 HydrophobicContact CE1-CZ 4.47Å; Y350-F352 AromaticContact CG-CE2 3.85Å; Y350-F352 HydrophobicContact CG-CE2 3.85Å; Y350-F352 PolarHBondContact O-N 3.34Å; Y350-F352 VanDerWaalsContact O-N 3.09Å
353T21.3Very low22.2Very low124 Ų124143.6 Ų143.676%0.76177%0.768SS**  trans-47.2135.1170.628.30000112.8
354N21.4Very low22.7Very low150 Ų150134.5 Ų134.580%0.80274%0.738SS**  trans-36.6130.3162.4-71.9-40.6000113
355Y21.4Very low23Very low212 Ų212135.8 Ų135.883%0.83174%0.743SS**  trans-13397.6140.7-95.9-84.8000108.3
356S23.2Very low23.4Very low99 Ų99129.2 Ų129.269%0.69271%0.708SS**  trans-61.8135.4152.648.70000109.5
357E24.1Very low23.8Very low166 Ų166127.3 Ų127.378%0.77670%0.696SS**  trans167.1136.3154.6-98.6161.3-155.200106.7
358T23.5Very low24.4Very low115 Ų115121.1 Ų121.171%0.70667%0.669SS**  cis-165.5135.9-1.22.70000105.9
359T23.2Very low25Very low121 Ų121119.3 Ų119.374%0.74266%0.66SS**  trans-7.9121.3155.549.70000118.1
360L23Very low25.8Very low181 Ų181118 Ų11895%0.94865%0.645SS**  170.889.4129.2-95.2143.4000110.8
361G25Very low26.3Very low61 Ų61115.7 Ų115.763%0.62964%0.638SS**SBendtrans179.7130.2167.500000107.9S363G361-S363 PolarHBondContact O-N 2.04Å
362P25.8Very low26.9Very low101 Ų101114.5 Ų114.566%0.65663%0.627SS**  trans-64.2112.3-16827.4-31.8000108.6T364P362-T364 VanDerWaalsContact C-N 3.33Å; P362-T364 PolarHBondContact O-N 3.37Å
363S25.7Very low27.2Very low104 Ų104109.7 Ų109.773%0.72761%0.607SS**  trans-59.3106.2155.556.30000105.2G361 T365G361-S363 PolarHBondContact O-N 2.04Å; S363-T365 VanDerWaalsContact C-N 3.29Å; S363-T365 PolarHBondContact O-N 3.03Å
364T31Very low27.6Very low53 Ų53112.1 Ų112.133%0.32561%0.607SS.*  trans-61.498.4171.645.50000107.1P362 N366P362-T364 VanDerWaalsContact C-N 3.33Å; P362-T364 PolarHBondContact O-N 3.37Å; T364-N366 VanDerWaalsContact C-N 3.31Å; T364-N366 PolarHBondContact O-N 3.4Å
365T27.8Very low28.1Very low104 Ų104112.1 Ų112.164%0.63861%0.607SS**  trans-60.697.3165.219.10000107S363 T367S363-T365 VanDerWaalsContact C-N 3.29Å; S363-T365 PolarHBondContact O-N 3.03Å; T365-T367 PolarHBondContact O-N 3.16Å
366N32.2Very low28.4Very low34 Ų34105.8 Ų105.818%0.18261%0.606CS.*  trans-63.9120.5169-73.9-43.6000107.8I165 T364 F368I165-N366 HydrophobicContact CD1-CB 4.23Å; I165-N366 WeakPolarHBondContact CD1-ND2 3.36Å; I165-N366 VanDerWaalsContact CG1-ND2 3.32Å; I165-N366 WeakPolarHBondContact CG1-ND2 3.01Å; I165-N366 HydrophobicContact CG2-CB 4.26Å; T364-N366 VanDerWaalsContact C-N 3.31Å; T364-N366 PolarHBondContact O-N 3.4Å; N366-F368 WeakPolarHBondContact O-CD2 3.37Å; N366-F368 WeakPolarHBondContact O-CE2 3.01Å; N366-F368 PolarHBondContact O-N 2.83Å; N366-F368 VanDerWaalsContact O-N 3.15Å
367T30.2Very low28.5Very low78 Ų78107.4 Ų107.448%0.47961%0.607SS.*  trans-69.4109.1-179.7-21.40000108.6N202 T365N202-T367 PolarHBondContact ND2-OG1 2.75Å; T365-T367 PolarHBondContact O-N 3.16Å
368F32.8Very low28.5Very low71 Ų71107.9 Ų107.931%0.31161%0.609SS.*  trans-80.9124.9172.5-62.4-95.4000109.2I165 F180 N366I165-F368 HydrophobicContact CG2-CE1 3.59Å; I165-F368 HydrophobicContact CG2-CE2 4.31Å; I165-F368 HydrophobicContact CG2-CZ 3.35Å; F180-F368 HydrophobicContact CD1-CE1 4.33Å; F180-F368 HydrophobicContact CE1-CD1 4.12Å; F180-F368 AromaticContact CE1-CE1 3.59Å; F180-F368 HydrophobicContact CE1-CE1 3.59Å; F180-F368 HydrophobicContact CZ-CE1 4.29Å; N366-F368 WeakPolarHBondContact O-CD2 3.37Å; N366-F368 WeakPolarHBondContact O-CE2 3.01Å; N366-F368 PolarHBondContact O-N 2.83Å; N366-F368 VanDerWaalsContact O-N 3.15Å
369N33Very low28.5Very low110 Ų110107.5 Ų107.559%0.58861%0.607SS**EExtended strand (participates in β ladder)trans-91.9115.6161.1-72.1-39.2000107.1
370Y34.8Very low28.6Very low126 Ų126107.8 Ų107.849%0.49460%0.604SS.*EExtended strand (participates in β ladder)trans-103.7139.5179.259-87.6000110.7
371K32.4Very low28.6Very low138 Ų138107.6 Ų107.660%0.660%0.598SS**  trans-129.1114.3162.9-93.9-178.1175.8176.60108.3
372T30Very low28.6Very low83 Ų83111.4 Ų111.451%0.50960%0.603SS.*  trans-85.1121.9169.648.40000109.1
373M28.8Very low28.5Very low73 Ų73111.4 Ų111.436%0.3660%0.603SS.*  trans-95.9120.4160.6-79.9-159.6-7400108.3N3N3-M373 WeakPolarHBondContact OD1-CE 3.31Å
374K31.1Very low28.3Very low174 Ų174110.8 Ų110.876%0.75760%0.599SS**  trans-112.4111.7168.2-150.9178.5-175.5-176.30106.2
375N31.4Very low28Very low151 Ų151117.1 Ų117.181%0.80762%0.622SS**THydrogen-bonded Turntrans45.973.6170.8-65.1-4000116.6L377N375-L377 PolarHBondContact O-N 2.91Å
376G27Very low27.8Very low78 Ų78119.3 Ų119.380%0.80463%0.628SS**THydrogen-bonded Turntrans672.7156.100000118
377L25.1Very low27.3Very low134 Ų134128.3 Ų128.370%0.70266%0.66SS**  trans-122.2121177.7-81.2144.8000109.7N375 T379N375-L377 PolarHBondContact O-N 2.91Å; L377-T379 PolarHBondContact O-N 2.85Å
378Q24.4Very low27Very low175 Ų175132 Ų13282%0.81868%0.676SS**  trans-63.898.4168.1-82.2-174.5-24.500108.8N380Q378-N380 PolarHBondContact O-N 3.03Å
379T24.5Very low26.6Very low108 Ų108135 Ų13566%0.66370%0.696SS**  trans-90.6100.4163.656.90000108.1L377L377-T379 PolarHBondContact O-N 2.85Å
380N24Very low26.3Very low127 Ų127141 Ų14168%0.67971%0.711SS**  trans-69.8151.9160.3-70.2-36.8000108.9Q378Q378-N380 PolarHBondContact O-N 3.03Å
381Q24.5Very low25.8Very low176 Ų176142.3 Ų142.382%0.82273%0.726SS**  trans93.3126.4-176.1-54.6-177-2300113.2
382L24.3Very low25.7Very low142 Ų142143.5 Ų143.574%0.74374%0.737SS**  cis-144.8159.423.9-93.1104.2000113.1
383P22.5Very low25.8Very low101 Ų101146.4 Ų146.466%0.65675%0.75SS**  trans-89.6164.9-178.837.1-34000114.7
384S23.1Very low25.8Very low91 Ų91150.2 Ų150.264%0.63677%0.772SS**  trans60.5111.4155.451.60000119.3
385F24.1Very low25.9Very low185 Ų185147 Ų14781%0.81177%0.771SS**  trans-112.4108.5154.1-76.6-81.7000109.5
386I24.2Very low25.9Very low151 Ų151148.2 Ų148.277%0.77477%0.772SS**  trans-92.7118.1159.7-65174000105.6N388I386-N388 PolarHBondContact O-N 3.06Å
387W21.4Very low26.1Very low222 Ų222153 Ų15384%0.84177%0.773SS**  trans-76.2114166.7-9967.9000108.7
388N24.5Very low26.7Very low155 Ų155159.9 Ų159.983%0.82980%0.802SS**  trans-137.3122.8156.1-118.9-10.1000109.5I386I386-N388 PolarHBondContact O-N 3.06Å
389N23.8Very low26.8Very low136 Ų136159.1 Ų159.173%0.72780%0.801SS**  trans-68.7124.4-174.5-139.3-5.1000110.2
390R25.4Very low26.9Very low236 Ų236161.8 Ų161.889%0.89181%0.808SS**  trans-162.3111.8152.5-108.7178.4-151.8-157.75.6110.7
391N24.4Very low27Very low152 Ų152163.7 Ų163.781%0.81382%0.815SS**  trans-54.4125.9162-80.1-26.7000110.7
392I31.6Very low27.2Very low163 Ų163163 Ų16384%0.83682%0.815SS**  trans-144.8132.1147.6-59-174.2000108.3
393N30.8Very low27.4Very low145 Ų145164.3 Ų164.378%0.77582%0.819SS**  trans-67.8154.2-170.5-64.1-41.5000115.6
394N29.1Very low27.7Very low153 Ų153168.5 Ų168.582%0.81883%0.83SS**  trans24.6127.1139.2-63.2-6.9000121
395S33.5Very low28Very low107 Ų107174.1 Ų174.175%0.74884%0.844SS**  149.799.9127.961.90000108.3
396E31.1Very low28.3Very low176 Ų176173.2 Ų173.282%0.82285%0.847SS**  82.4119.994.1-86.9-179.6178.100114.4
397E32.2Very low28.7Very low179 Ų179175.1 Ų175.184%0.83685%0.853SS**  trans47.1103.2144.4-61.1-176.7159.700120.2
398E36.2Very low29.3Very low277 Ų277170.8 Ų170.8100%1.29485%0.854SS**  -164.9098.1-116.9-177.8175.300110.6

Retrieved 398 of 398 residues in 564.1 ms (Link to these results)

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