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Lactoylglutathione lyase

Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione.

AlphaFold DB , UniProt , Accession A0A060YMG1, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene LOC110529799, Length 197 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M55.8Low84.1Confident233 Ų233128.4 Ų128.4100%1.14870%0.703SS**  0133.70-73.7-174.9-91.400107.3E3M1-E3 PolarHBondContact O-N 3.45Å
2T53Low85.1Confident133 Ų133125 Ų12582%0.81670%0.695SS**  trans-65.9128.4173.945.10000108.9K4T2-K4 PolarHBondContact O-N 3.23Å
3E73.5Confident86Confident200 Ų200121.5 Ų121.594%0.93569%0.693SS**SBendtrans-79.7-3.3-177.1-63.6-173.5161.500113.4M1M1-E3 PolarHBondContact O-N 3.45Å
4K85Confident86.8Confident181 Ų181118.1 Ų118.179%0.78769%0.686SS**SBendtrans-129.3141-177.1-63.7-176179.8-177.90110.2T2T2-K4 PolarHBondContact O-N 3.23Å
5G89.3Confident87.4Confident74 Ų74116.5 Ų116.576%0.76368%0.683SS**  trans-72.5-173.7170.200000112
6L93.1Very high87.9Confident131 Ų131120.9 Ų120.969%0.68669%0.691SS**  trans-60.9151173.1-63.7177.8000111A10 V11L6-A10 HydrophobicContact CB-CB 4.29Å; L6-A10 HydrophobicContact CD2-CB 4.48Å; L6-V11 HydrophobicContact CB-CG2 3.84Å; L6-V11 HydrophobicContact CD1-CG2 4.4Å
7T94.3Very high88.4Confident80 Ų80125 Ų12549%0.49170%0.703SS.*  trans-74.4159.8170770000110.4E9 A10 V11T7-E9 WeakPolarHBondContact CB-OE2 3.46Å; T7-E9 PolarHBondContact O-N 3.19Å; T7-E9 PolarHBondContact OG1-OE2 3.23Å; T7-A10 PolarHBondContact O-N 3.14Å; T7-A10 VanDerWaalsContact O-N 3.09Å; T7-A10 PolarHBondContact OG1-N 3.24Å; T7-V11 WeakPolarHBondContact O-CG2 3.35Å; T7-V11 PolarHBondContact O-N 3.07Å
8D93.6Very high88.7Confident136 Ų136120.9 Ų120.973%0.72769%0.694SS**Hα-helixtrans-59.5-35.2178.1-69.1-14.7000111.5V11 S12D8-V11 PolarHBondContact O-N 3.11Å; D8-S12 WeakPolarHBondContact O-CB 3.23Å; D8-S12 PolarHBondContact O-N 3.47Å
9E95.8Very high89.2Confident136 Ų136120.1 Ų120.164%0.63669%0.686SS**Hα-helixtrans-66-43.1175-56.576.9-16600111.8T7 V11 S12 A13T7-E9 WeakPolarHBondContact CB-OE2 3.46Å; T7-E9 PolarHBondContact O-N 3.19Å; T7-E9 PolarHBondContact OG1-OE2 3.23Å; E9-V11 VanDerWaalsContact C-N 3.34Å; E9-S12 PolarHBondContact O-N 3.45Å; E9-A13 VanDerWaalsContact O-CB 3.28Å; E9-A13 WeakPolarHBondContact O-CB 3.44Å; E9-A13 PolarHBondContact O-N 3.41Å
10A95.9Very high89.6Confident39 Ų39119 Ų11932%0.32268%0.684SS.*Hα-helixtrans-66.6-37.5177.700000111.7L6 T7 A14L6-A10 HydrophobicContact CB-CB 4.29Å; L6-A10 HydrophobicContact CD2-CB 4.48Å; T7-A10 PolarHBondContact O-N 3.14Å; T7-A10 VanDerWaalsContact O-N 3.09Å; T7-A10 PolarHBondContact OG1-N 3.24Å; A10-A14 WeakPolarHBondContact O-CB 3.5Å; A10-A14 PolarHBondContact O-N 2.84Å; A10-A14 VanDerWaalsContact O-N 3.15Å
11V96.1Very high90Very high69 Ų69119 Ų11942%0.41868%0.681SS.*Hα-helixtrans-62.2-51.5172.6172.80000110.1L6 T7 D8 E9 A13 A14 C15L6-V11 HydrophobicContact CB-CG2 3.84Å; L6-V11 HydrophobicContact CD1-CG2 4.4Å; T7-V11 WeakPolarHBondContact O-CG2 3.35Å; T7-V11 PolarHBondContact O-N 3.07Å; D8-V11 PolarHBondContact O-N 3.11Å; E9-V11 VanDerWaalsContact C-N 3.34Å; V11-A13 VanDerWaalsContact C-N 3.32Å; V11-A13 PolarHBondContact O-N 3.45Å; V11-A14 PolarHBondContact O-N 3.16Å; V11-A14 VanDerWaalsContact O-N 3.16Å; V11-C15 PolarHBondContact O-N 3.19Å; V11-C15 PolarHBondContact O-SG 3.17Å
12S95.6Very high92Very high88 Ų88110.6 Ų110.662%0.61564%0.643SS**Hα-helixtrans-61.8-38.8-179.9-173.70000112.6D8 E9 A14 C15D8-S12 WeakPolarHBondContact O-CB 3.23Å; D8-S12 PolarHBondContact O-N 3.47Å; E9-S12 PolarHBondContact O-N 3.45Å; S12-A14 VanDerWaalsContact C-N 3.28Å; S12-A14 PolarHBondContact O-N 3.48Å; S12-C15 PolarHBondContact O-N 3.33Å
13A96.6Very high94.1Very high80 Ų80111.5 Ų111.566%0.66164%0.637SS**Hα-helixtrans-70.1-25.4178.800000113.1E9 V11E9-A13 VanDerWaalsContact O-CB 3.28Å; E9-A13 WeakPolarHBondContact O-CB 3.44Å; E9-A13 PolarHBondContact O-N 3.41Å; V11-A13 VanDerWaalsContact C-N 3.32Å; V11-A13 PolarHBondContact O-N 3.45Å
14A97.1Very high95.2Very high73 Ų73108 Ų10860%0.60363%0.625SS**Hα-helixtrans-78-26.5176.300000112.7A10 V11 S12A10-A14 WeakPolarHBondContact O-CB 3.5Å; A10-A14 PolarHBondContact O-N 2.84Å; A10-A14 VanDerWaalsContact O-N 3.15Å; V11-A14 PolarHBondContact O-N 3.16Å; V11-A14 VanDerWaalsContact O-N 3.16Å; S12-A14 VanDerWaalsContact C-N 3.28Å; S12-A14 PolarHBondContact O-N 3.48Å
15C96.5Very high95.8Very high94 Ų94107 Ų10764%0.63562%0.617SS**  trans-81.5131.8178.2-64.80000111.5V11 S12V11-C15 PolarHBondContact O-N 3.19Å; V11-C15 PolarHBondContact O-SG 3.17Å; S12-C15 PolarHBondContact O-N 3.33Å
16K95.8Very high96.2Very high188 Ų188107.2 Ų107.282%0.81760%0.6SS**  trans-127.4151.7176.9-61.4179.2-176.8177.30109.4
17E95.8Very high96.5Very high190 Ų190107.5 Ų107.589%0.88860%0.601SS**PPolyproline II helixtrans-58.1140.4168.8-67.5-59.7151.700110.3
18G94.8Very high96.7Very high52 Ų52104.7 Ų104.754%0.53658%0.582SS.*PPolyproline II helixtrans-69.8155.5176.700000111.8
19D97.6Very high97Very high104 Ų104101.3 Ų101.356%0.55656%0.562SS**PPolyproline II helixtrans-64137169.2-171-67.2000109.4I21 T22D19-I21 HydrophobicContact CB-CG2 4.22Å; D19-I21 PolarHBondContact O-N 3.05Å; D19-I21 VanDerWaalsContact OD1-CG2 3.22Å; D19-I21 WeakPolarHBondContact OD1-CG2 3.31Å; D19-I21 PolarHBondContact OD1-N 3.33Å; D19-T22 HydrophobicContact CB-CG2 4.43Å; D19-T22 WeakPolarHBondContact O-CB 3.39Å; D19-T22 PolarHBondContact O-N 2.66Å; D19-T22 PolarHBondContact O-OG1 2.94Å
20P97.8Very high97.1Very high99 Ų9997.2 Ų97.264%0.64355%0.547SS*.G310 helixtrans-50.2-30.1179.1-29.635.7000114.7T22 Q23P20-T22 PolarHBondContact O-N 3.32Å; P20-Q23 WeakPolarHBondContact O-CB 3.18Å; P20-Q23 VanDerWaalsContact O-CG 3.27Å; P20-Q23 WeakPolarHBondContact O-CG 3.22Å; P20-Q23 PolarHBondContact O-N 3.49Å
21I97.8Very high97.3Very high119 Ų11998.5 Ų98.561%0.6155%0.547SS*.G310 helixtrans-64-21.8177.7-158.8171.5000113.2D19D19-I21 HydrophobicContact CB-CG2 4.22Å; D19-I21 PolarHBondContact O-N 3.05Å; D19-I21 VanDerWaalsContact OD1-CG2 3.22Å; D19-I21 WeakPolarHBondContact OD1-CG2 3.31Å; D19-I21 PolarHBondContact OD1-N 3.33Å
22T97.8Very high97.4Very high57 Ų5795.5 Ų95.535%0.3553%0.529SS..G310 helixtrans-88.1-2.5-177.365.40000113.8D19 P20 D24 Y25D19-T22 HydrophobicContact CB-CG2 4.43Å; D19-T22 WeakPolarHBondContact O-CB 3.39Å; D19-T22 PolarHBondContact O-N 2.66Å; D19-T22 PolarHBondContact O-OG1 2.94Å; P20-T22 PolarHBondContact O-N 3.32Å; T22-D24 PolarHBondContact O-N 3.29Å; T22-D24 VanDerWaalsContact O-N 3.15Å; T22-Y25 HydrophobicContact CG2-CD2 4.26Å; T22-Y25 HydrophobicContact CG2-CE2 4.1Å; T22-Y25 WeakPolarHBondContact O-CB 3.5Å; T22-Y25 PolarHBondContact O-N 3.07Å
23Q97Very high97.6Very high151 Ų15197 Ų9771%0.70652%0.521SS*.THydrogen-bonded Turntrans-58.3-31.4-175.172.1-175.2-5.700113.7P20P20-Q23 WeakPolarHBondContact O-CB 3.18Å; P20-Q23 VanDerWaalsContact O-CG 3.27Å; P20-Q23 WeakPolarHBondContact O-CG 3.22Å; P20-Q23 PolarHBondContact O-N 3.49Å
24D96.4Very high97.7Very high126 Ų12693.2 Ų93.267%0.67449%0.489SS*.THydrogen-bonded Turntrans-98.73.9-176.7-63-51.5000112.6T22T22-D24 PolarHBondContact O-N 3.29Å; T22-D24 VanDerWaalsContact O-N 3.15Å
25Y98.2Very high97.7Very high160 Ų16092 Ų9263%0.62747%0.47SS*.  trans-71.3152177.4-73.720.4000110.2T22T22-Y25 HydrophobicContact CG2-CD2 4.26Å; T22-Y25 HydrophobicContact CG2-CE2 4.1Å; T22-Y25 WeakPolarHBondContact O-CB 3.5Å; T22-Y25 PolarHBondContact O-N 3.07Å
26M97.8Very high97.8Very high79 Ų7989 Ų8939%0.38945%0.448SS..  trans-140.7148.7177.371.1178.98000112Q28 R91M26-Q28 HydrophobicContact CG-CB 4.22Å; M26-Q28 PolarHBondContact O-N 2.61Å; M26-Q28 VanDerWaalsContact O-N 3.07Å; M26-R91 HydrophobicContact CB-CG 4.37Å; M26-R91 HydrophobicContact SD-CG 3.86Å
27L98.6Very high98Very high137 Ų13780.5 Ų80.572%0.71741%0.412SS*.  trans-75.695.3166.1-176.962000108.8A92L27-A92 PolarHBondContact O-N 3.36Å; L27-A92 VanDerWaalsContact O-N 3.09Å
28Q98.8Very high98.1Very high21 Ų2177.9 Ų77.910%0.09840%0.404CS..  trans-84.3-48-170.8-164.9-70.7-52.500112M26 T87 F88 R90 A92 T93M26-Q28 HydrophobicContact CG-CB 4.22Å; M26-Q28 PolarHBondContact O-N 2.61Å; M26-Q28 VanDerWaalsContact O-N 3.07Å; Q28-T87 PolarHBondContact NE2-O 3.09Å; Q28-F88 VanDerWaalsContact CG-O 3.23Å; Q28-F88 WeakPolarHBondContact CG-O 3.11Å; Q28-R90 VanDerWaalsContact CG-O 3.27Å; Q28-R90 WeakPolarHBondContact CG-O 3.3Å; Q28-R90 PolarHBondContact NE2-O 3.03Å; Q28-A92 PolarHBondContact O-N 2.84Å; Q28-T93 PolarHBondContact NE2-OG1 3.44Å; Q28-T93 PolarHBondContact O-N 3.09Å; Q28-T93 PolarHBondContact O-OG1 2.9Å
29Q98.8Very high98.3Very high65 Ų6581.4 Ų81.430%0.30440%0.404SS..EExtended strand (participates in β ladder)trans-139.2153.6-173.563.8-155.1-79.100113.3T93 E95Q29-T93 CarbonylContact C-O 3.58Å; Q29-T93 VanDerWaalsContact CA-O 3.28Å; Q29-T93 WeakPolarHBondContact CA-O 3.2Å; Q29-T93 WeakPolarHBondContact CB-OG1 3.39Å; Q29-E95 PolarHBondContact OE1-OE2 3.46Å
30T98.9Very high98.4Very high50 Ų5076.4 Ų76.431%0.30738%0.377SS..EExtended strand (participates in β ladder)trans-118.6126158.1-630000108.1T93 I94 E95 I123T30-T93 PolarHBondContact N-O 2.93Å; T30-I94 WeakPolarHBondContact O-CA 3.49Å; T30-E95 PolarHBondContact O-N 2.81Å; T30-I123 HydrophobicContact CG2-CG2 4.04Å
31M98.9Very high98.4Very high66 Ų6673.2 Ų73.233%0.32536%0.355SS..EExtended strand (participates in β ladder)trans-98131.3-177.5-175-79.6-141.100111.4R33 E95 T97M31-R33 HydrophobicContact CE-CG 3.91Å; M31-R33 HydrophobicContact SD-CG 4.18Å; M31-E95 CarbonylContact C-O 3.55Å; M31-E95 VanDerWaalsContact CA-O 3.25Å; M31-E95 WeakPolarHBondContact CA-O 3.43Å; M31-E95 HydrophobicContact CB-CB 4.13Å; M31-E95 HydrophobicContact CB-CG 4.46Å; M31-E95 WeakPolarHBondContact CB-OE2 3.45Å; M31-E95 HydrophobicContact CG-CB 4.2Å; M31-E95 HydrophobicContact CG-CG 4.03Å; M31-E95 WeakPolarHBondContact CG-OE2 3.42Å; M31-T97 VanDerWaalsContact CE-CB 3.49Å; M31-T97 HydrophobicContact CE-CG2 3.92Å; M31-T97 WeakPolarHBondContact CE-OG1 3.31Å; M31-T97 WeakPolarHBondContact CG-OG1 3.27Å
32L98.9Very high98.5Very high7 Ų770.7 Ų70.74%0.03734%0.342CS..EExtended strand (participates in β ladder)trans-126.8137.4172.1-59.8176.4000109.3E95 L96 T97 F120 Y165L32-E95 PolarHBondContact N-O 3.47Å; L32-L96 HydrophobicContact CB-CD2 4.25Å; L32-L96 CarbonylContact O-C 3.52Å; L32-L96 WeakPolarHBondContact O-CA 3.25Å; L32-T97 PolarHBondContact O-N 3Å; L32-F120 HydrophobicContact CD2-CE1 4.01Å; L32-F120 HydrophobicContact CD2-CE2 4.48Å; L32-F120 HydrophobicContact CD2-CZ 3.95Å; L32-Y165 HydrophobicContact CB-CD2 4.42Å; L32-Y165 HydrophobicContact CB-CE2 4.13Å; L32-Y165 HydrophobicContact CD1-CD2 4.17Å; L32-Y165 HydrophobicContact CD1-CG 4.22Å; L32-Y165 HydrophobicContact CD2-CD1 4.11Å; L32-Y165 HydrophobicContact CD2-CE1 4.04Å; L32-Y165 HydrophobicContact CD2-CE2 4.48Å; L32-Y165 HydrophobicContact CD2-CG 4.35Å
33R98.9Very high98.5Very high119 Ų11968.6 Ų68.645%0.44933%0.328SS..EExtended strand (participates in β ladder)trans-81.6136.1170.7-70.1-179.5178.776.21.1109.1M31 T97 Y110 Y165M31-R33 HydrophobicContact CE-CG 3.91Å; M31-R33 HydrophobicContact SD-CG 4.18Å; R33-T97 WeakPolarHBondContact CA-O 3.06Å; R33-Y110 HydrophobicContact CB-CD1 3.87Å; R33-Y110 HydrophobicContact CB-CD2 3.86Å; R33-Y110 HydrophobicContact CB-CE1 3.72Å; R33-Y110 HydrophobicContact CB-CE2 3.68Å; R33-Y110 HydrophobicContact CB-CG 3.96Å; R33-Y110 HydrophobicContact CG-CE1 4.35Å; R33-Y110 WeakPolarHBondContact O-CD2 3.47Å; R33-Y165 VanDerWaalsContact O-CE2 3.31Å; R33-Y165 WeakPolarHBondContact O-CE2 3.47Å; R33-Y165 PolarHBondContact O-OH 3.29Å
34V98.9Very high98.6Very high0 Ų061.4 Ų61.40%030%0.295CS..  trans-121.4136.9179.3-63.90000111.1L96 T97 H98 Y110 D163V34-L96 HydrophobicContact CG1-CB 4.05Å; V34-L96 HydrophobicContact CG1-CD1 4.26Å; V34-L96 HydrophobicContact CG1-CD2 3.75Å; V34-L96 HydrophobicContact CG1-CG 4.23Å; V34-L96 HydrophobicContact CG2-CB 3.98Å; V34-T97 PolarHBondContact N-O 3.28Å; V34-H98 HydrophobicContact CG2-CB 4.34Å; V34-Y110 VanDerWaalsContact C-CE2 3.43Å; V34-D163 WeakPolarHBondContact CA-OD2 3.35Å; V34-D163 WeakPolarHBondContact CB-OD2 3.39Å; V34-D163 WeakPolarHBondContact CG1-OD2 3.19Å
35K98.8Very high98.7Very high47 Ų4757.9 Ų57.920%0.20428%0.278CS..SBendtrans-73.5-47.1-178.9-179.9-174.3175.163.10110.9S102 E103 D105 L108 Y110 D163K35-S102 WeakPolarHBondContact CG-O 3.32Å; K35-S102 PolarHBondContact NZ-O 2.89Å; K35-S102 CarbonylContact O-C 3.55Å; K35-S102 PolarHBondContact O-OG 2.99Å; K35-E103 VanDerWaalsContact O-CA 3.3Å; K35-E103 WeakPolarHBondContact O-CA 3.28Å; K35-E103 WeakPolarHBondContact O-CB 3.35Å; K35-E103 PolarHBondContact O-N 3.26Å; K35-E103 VanDerWaalsContact O-N 3.1Å; K35-D105 PolarHBondContact NZ-O 3.19Å; K35-L108 WeakPolarHBondContact CD-O 3.47Å; K35-L108 WeakPolarHBondContact CE-O 3.41Å; K35-L108 HydrophobicContact CG-CD2 4.2Å; K35-L108 PolarHBondContact NZ-O 3.03Å; K35-Y110 HydrophobicContact CB-CD2 4.43Å; K35-Y110 HydrophobicContact CB-CE2 4.39Å; K35-D163 WeakPolarHBondContact CB-OD1 2.84Å; K35-D163 PolarHBondContact N-OD1 2.89Å; K35-D163 PolarHBondContact N-OD2 3.4Å
36D98.8Very high98.7Very high31 Ų3156.2 Ų56.217%0.16627%0.27CS..  trans-127.4101.7-176.4-177.6-18.9000108.9L38 K39 S40 E103D36-L38 PolarHBondContact O-N 3.39Å; D36-L38 WeakPolarHBondContact OD1-CB 3.47Å; D36-L38 PolarHBondContact OD1-N 3.39Å; D36-K39 HydrophobicContact CB-CB 4.29Å; D36-K39 HydrophobicContact CB-CD 4.01Å; D36-K39 HydrophobicContact CB-CG 4.22Å; D36-K39 PolarHBondContact O-N 3.49Å; D36-K39 PolarHBondContact OD1-N 3.24Å; D36-K39 WeakPolarHBondContact OD2-CD 3.42Å; D36-K39 WeakPolarHBondContact OD2-CE 3.35Å; D36-K39 WeakPolarHBondContact OD2-CG 3.43Å; D36-K39 IonicContact OD2-NZ 2.75Å; D36-K39 PolarHBondContact OD2-NZ 2.85Å; D36-S40 PolarHBondContact O-N 2.94Å; D36-S40 VanDerWaalsContact O-N 3.11Å; D36-S40 PolarHBondContact O-OG 3.14Å; D36-E103 HydrophobicContact CB-CB 4.21Å
37P98.8Very high98.8Very high10 Ų1053.5 Ų53.57%0.06526%0.257CS..Hα-helixtrans-64.1-25.4-174.927.7-35.9000112.1L41 Y66 H98P37-L41 WeakPolarHBondContact O-CB 3.44Å; P37-L41 WeakPolarHBondContact O-CD1 3.46Å; P37-L41 WeakPolarHBondContact O-CG 3.26Å; P37-L41 PolarHBondContact O-N 3.23Å; P37-Y66 HydrophobicContact CB-CD2 4.3Å; P37-Y66 HydrophobicContact CB-CE2 3.59Å; P37-Y66 HydrophobicContact CG-CE2 4.38Å; P37-H98 HydrophobicContact CB-CB 4.23Å; P37-H98 HydrophobicContact CG-CB 4.27Å
38L98.8Very high98.7Very high136 Ų13647.6 Ų47.671%0.71223%0.226SC*.Hα-helixtrans-67.9-43.7178.2-66.2176.6000110.9D36 D42D36-L38 PolarHBondContact O-N 3.39Å; D36-L38 WeakPolarHBondContact OD1-CB 3.47Å; D36-L38 PolarHBondContact OD1-N 3.39Å; L38-D42 WeakPolarHBondContact O-CB 3.04Å; L38-D42 PolarHBondContact O-N 3.36Å
39K98.8Very high98.7Very high125 Ų12549 Ų4954%0.54325%0.246SC..Hα-helixtrans-64.8-44.7176.1-67.6177.2-173.4161.60111.1D36 D42 F43 P162D36-K39 HydrophobicContact CB-CB 4.29Å; D36-K39 HydrophobicContact CB-CD 4.01Å; D36-K39 HydrophobicContact CB-CG 4.22Å; D36-K39 PolarHBondContact O-N 3.49Å; D36-K39 PolarHBondContact OD1-N 3.24Å; D36-K39 WeakPolarHBondContact OD2-CD 3.42Å; D36-K39 WeakPolarHBondContact OD2-CE 3.35Å; D36-K39 WeakPolarHBondContact OD2-CG 3.43Å; D36-K39 IonicContact OD2-NZ 2.75Å; D36-K39 PolarHBondContact OD2-NZ 2.85Å; K39-D42 PolarHBondContact O-N 3.38Å; K39-F43 WeakPolarHBondContact O-CB 3.35Å; K39-F43 PolarHBondContact O-N 2.81Å; K39-P162 HydrophobicContact CB-CB 3.92Å; K39-P162 HydrophobicContact CB-CG 4.09Å
40S98.9Very high98.7Very high0 Ų046.5 Ų46.50%024%0.235CC..Hα-helixtrans-68.5-43.3-178.6-510000111.4D36 D42 F43 Y44 D163D36-S40 PolarHBondContact O-N 2.94Å; D36-S40 VanDerWaalsContact O-N 3.11Å; D36-S40 PolarHBondContact O-OG 3.14Å; S40-D42 PolarHBondContact O-N 2.94Å; S40-F43 PolarHBondContact O-N 2.91Å; S40-Y44 WeakPolarHBondContact O-CD2 3.35Å; S40-Y44 PolarHBondContact O-N 3.33Å; S40-D163 PolarHBondContact OG-OD2 2.87Å
41L98.9Very high98.7Very high31 Ų3144.8 Ų44.816%0.16222%0.224CC..Hα-helixtrans-61.3-44.4174.9-72.4169.7000111.9P37 T45 L52 Y66 L68P37-L41 WeakPolarHBondContact O-CB 3.44Å; P37-L41 WeakPolarHBondContact O-CD1 3.46Å; P37-L41 WeakPolarHBondContact O-CG 3.26Å; P37-L41 PolarHBondContact O-N 3.23Å; L41-T45 VanDerWaalsContact O-CB 3.3Å; L41-T45 WeakPolarHBondContact O-CB 3.28Å; L41-T45 VanDerWaalsContact O-CG2 3.28Å; L41-T45 WeakPolarHBondContact O-CG2 3.41Å; L41-T45 PolarHBondContact O-N 3.12Å; L41-T45 PolarHBondContact O-OG1 3.49Å; L41-L52 HydrophobicContact CD2-CD1 4.11Å; L41-L52 HydrophobicContact CD2-CD2 4.46Å; L41-Y66 HydrophobicContact CD1-CD1 3.9Å; L41-Y66 HydrophobicContact CD1-CE1 3.85Å; L41-Y66 HydrophobicContact CD2-CD1 4.05Å; L41-Y66 HydrophobicContact CD2-CG 4.26Å; L41-Y66 HydrophobicContact CG-CD1 4.42Å; L41-L68 HydrophobicContact CD2-CD1 4.31Å; L41-L68 HydrophobicContact CD2-CD2 4.26Å
42D98.8Very high98.7Very high66 Ų6644.8 Ų44.835%0.35323%0.225SC..Hα-helixtrans-60.1-47.1175.117768.9000111.3L38 K39 S40 R46L38-D42 WeakPolarHBondContact O-CB 3.04Å; L38-D42 PolarHBondContact O-N 3.36Å; K39-D42 PolarHBondContact O-N 3.38Å; S40-D42 PolarHBondContact O-N 2.94Å; D42-R46 WeakPolarHBondContact O-CA 3.38Å; D42-R46 WeakPolarHBondContact O-CB 2.98Å; D42-R46 PolarHBondContact O-N 2.77Å; D42-R46 WeakPolarHBondContact OD1-CD 3.44Å; D42-R46 IonicContact OD1-CZ 3.76Å; D42-R46 IonicContact OD1-NE 3.36Å; D42-R46 PolarHBondContact OD1-NE 3.07Å; D42-R46 IonicContact OD1-NH2 2.67Å; D42-R46 IonicContact OD2-CZ 3.16Å; D42-R46 IonicContact OD2-NE 3.78Å; D42-R46 PolarHBondContact OD2-NE 3.43Å; D42-R46 IonicContact OD2-NH2 2.66Å; D42-R46 PolarHBondContact OD2-NH2 2.98Å
43F98.9Very high98.7Very high13 Ų1344.7 Ų44.76%0.05723%0.225CC..Iπ-helixtrans-58.8-57.9178.2179-89000111.9K39 S40 T45 I47 M48 V142 I159 Q160 D161 P162 I167K39-F43 WeakPolarHBondContact O-CB 3.35Å; K39-F43 PolarHBondContact O-N 2.81Å; S40-F43 PolarHBondContact O-N 2.91Å; F43-T45 VanDerWaalsContact C-N 3.28Å; F43-T45 PolarHBondContact O-N 3.23Å; F43-I47 HydrophobicContact CD2-CD1 3.82Å; F43-I47 HydrophobicContact CE2-CD1 4.35Å; F43-I47 WeakPolarHBondContact O-CA 3.42Å; F43-I47 VanDerWaalsContact O-CB 3.24Å; F43-I47 WeakPolarHBondContact O-CB 3.4Å; F43-I47 PolarHBondContact O-N 3.47Å; F43-I47 VanDerWaalsContact O-N 3.09Å; F43-M48 HydrophobicContact CD1-CG 4.08Å; F43-M48 HydrophobicContact CE1-CG 3.63Å; F43-M48 HydrophobicContact CE1-SD 4.19Å; F43-M48 HydrophobicContact CZ-CG 4.16Å; F43-M48 HydrophobicContact CZ-SD 4.16Å; F43-M48 PolarHBondContact O-N 3Å; F43-M48 VanDerWaalsContact O-N 3.07Å; F43-V142 HydrophobicContact CE2-CG1 4.24Å; F43-V142 HydrophobicContact CE2-CG2 4.38Å; F43-I159 HydrophobicContact CZ-CD1 4.08Å; F43-Q160 WeakPolarHBondContact CE2-O 3.35Å; F43-D161 HydrophobicContact CD1-CB 3.97Å; F43-D161 HydrophobicContact CE1-CB 3.7Å; F43-D161 HydrophobicContact CZ-CB 4.09Å; F43-P162 HydrophobicContact CB-CG 3.73Å; F43-P162 HydrophobicContact CD2-CG 4.36Å; F43-P162 HydrophobicContact CG-CG 4.1Å; F43-I167 HydrophobicContact CE1-CD1 3.61Å; F43-I167 HydrophobicContact CZ-CD1 4.01Å
44Y98.9Very high98.7Very high0 Ų039.5 Ų39.50%021%0.206CC..Iπ-helixtrans-68.5-26.8-174.4-75.4-75.9000112.7S40 M48 G49 M50 I94 L96 I123 D161 I167S40-Y44 WeakPolarHBondContact O-CD2 3.35Å; S40-Y44 PolarHBondContact O-N 3.33Å; Y44-M48 HydrophobicContact CD1-CG 4.44Å; Y44-M48 WeakPolarHBondContact O-CB 3.34Å; Y44-G49 PolarHBondContact O-N 3.45Å; Y44-M50 HydrophobicContact CD1-CE 4.26Å; Y44-M50 HydrophobicContact CD1-SD 3.86Å; Y44-M50 VanDerWaalsContact O-CB 3.25Å; Y44-M50 WeakPolarHBondContact O-CB 3.24Å; Y44-M50 PolarHBondContact O-N 3.23Å; Y44-I94 HydrophobicContact CD1-CD1 4.15Å; Y44-I94 HydrophobicContact CE1-CD1 3.78Å; Y44-L96 HydrophobicContact CD2-CD1 3.8Å; Y44-L96 HydrophobicContact CD2-CD2 4.46Å; Y44-L96 HydrophobicContact CE2-CD1 4.12Å; Y44-L96 HydrophobicContact CE2-CD2 4.03Å; Y44-I123 HydrophobicContact CE1-CD1 4.16Å; Y44-D161 HydrophobicContact CE2-CB 4.23Å; Y44-D161 PolarHBondContact OH-OD2 2.82Å; Y44-I167 HydrophobicContact CE1-CD1 3.95Å
45T98.8Very high98.7Very high52 Ų5244 Ų4432%0.31923%0.225SC..Iπ-helixtrans-89.8-58.8177.164.10000113L41 F43 G49 M50 L68L41-T45 VanDerWaalsContact O-CB 3.3Å; L41-T45 WeakPolarHBondContact O-CB 3.28Å; L41-T45 VanDerWaalsContact O-CG2 3.28Å; L41-T45 WeakPolarHBondContact O-CG2 3.41Å; L41-T45 PolarHBondContact O-N 3.12Å; L41-T45 PolarHBondContact O-OG1 3.49Å; F43-T45 VanDerWaalsContact C-N 3.28Å; F43-T45 PolarHBondContact O-N 3.23Å; T45-G49 WeakPolarHBondContact O-CA 3.43Å; T45-G49 PolarHBondContact O-N 3.01Å; T45-M50 WeakPolarHBondContact CA-O 3.3Å; T45-M50 WeakPolarHBondContact CG2-O 3.34Å; T45-L68 HydrophobicContact CG2-CD2 3.94Å
46R98.3Very high98.7Very high125 Ų12543.5 Ų43.547%0.47222%0.224SC..Iπ-helixtrans-73.9-34.1-173.2-177-179.959.279.76.8113.2D42D42-R46 WeakPolarHBondContact O-CA 3.38Å; D42-R46 WeakPolarHBondContact O-CB 2.98Å; D42-R46 PolarHBondContact O-N 2.77Å; D42-R46 WeakPolarHBondContact OD1-CD 3.44Å; D42-R46 IonicContact OD1-CZ 3.76Å; D42-R46 IonicContact OD1-NE 3.36Å; D42-R46 PolarHBondContact OD1-NE 3.07Å; D42-R46 IonicContact OD1-NH2 2.67Å; D42-R46 IonicContact OD2-CZ 3.16Å; D42-R46 IonicContact OD2-NE 3.78Å; D42-R46 PolarHBondContact OD2-NE 3.43Å; D42-R46 IonicContact OD2-NH2 2.66Å; D42-R46 PolarHBondContact OD2-NH2 2.98Å
47I98.1Very high98.7Very high22 Ų2245.5 Ų45.511%0.11324%0.235CC..Iπ-helixtrans-94.2-50.1-177.3-53.3-173000110.2F43 F137 K140 V142F43-I47 HydrophobicContact CD2-CD1 3.82Å; F43-I47 HydrophobicContact CE2-CD1 4.35Å; F43-I47 WeakPolarHBondContact O-CA 3.42Å; F43-I47 VanDerWaalsContact O-CB 3.24Å; F43-I47 WeakPolarHBondContact O-CB 3.4Å; F43-I47 PolarHBondContact O-N 3.47Å; F43-I47 VanDerWaalsContact O-N 3.09Å; I47-F137 HydrophobicContact CG2-CD1 3.78Å; I47-F137 HydrophobicContact CG2-CE1 4.04Å; I47-K140 HydrophobicContact CB-CD 4.47Å; I47-K140 HydrophobicContact CD1-CB 4.49Å; I47-K140 HydrophobicContact CG1-CD 4.15Å; I47-K140 HydrophobicContact CG2-CD 4.21Å; I47-V142 HydrophobicContact CD1-CG2 3.91Å; I47-V142 HydrophobicContact CG2-CG2 3.72Å
48M98.4Very high98.7Very high14 Ų1448.1 Ų48.17%0.06925%0.246CC..THydrogen-bonded Turntrans-87.8-14.2-176.2-55.7-56.7-64.600113.6F43 Y44 M50 Y70 I125 F137 I159 I167 I169F43-M48 HydrophobicContact CD1-CG 4.08Å; F43-M48 HydrophobicContact CE1-CG 3.63Å; F43-M48 HydrophobicContact CE1-SD 4.19Å; F43-M48 HydrophobicContact CZ-CG 4.16Å; F43-M48 HydrophobicContact CZ-SD 4.16Å; F43-M48 PolarHBondContact O-N 3Å; F43-M48 VanDerWaalsContact O-N 3.07Å; Y44-M48 HydrophobicContact CD1-CG 4.44Å; Y44-M48 WeakPolarHBondContact O-CB 3.34Å; M48-M50 HydrophobicContact CB-CG 4.49Å; M48-Y70 VanDerWaalsContact O-CE1 3.26Å; M48-Y70 WeakPolarHBondContact O-CE1 3.49Å; M48-Y70 PolarHBondContact O-OH 3.13Å; M48-Y70 VanDerWaalsContact O-OH 3.12Å; M48-I125 HydrophobicContact CE-CB 4.36Å; M48-I125 HydrophobicContact CE-CG1 3.91Å; M48-I125 HydrophobicContact CE-CG2 4.34Å; M48-F137 HydrophobicContact CE-CZ 4.26Å; M48-F137 HydrophobicContact SD-CE1 3.99Å; M48-F137 HydrophobicContact SD-CZ 4.01Å; M48-I159 HydrophobicContact CE-CD1 4.28Å; M48-I159 HydrophobicContact SD-CD1 3.84Å; M48-I167 HydrophobicContact CE-CG2 4.31Å; M48-I169 HydrophobicContact CE-CD1 4.03Å
49G98.4Very high98.7Very high50 Ų5045.8 Ų45.852%0.51524%0.239SC..  trans7914176.100000114.9Y44 T45Y44-G49 PolarHBondContact O-N 3.45Å; T45-G49 WeakPolarHBondContact O-CA 3.43Å; T45-G49 PolarHBondContact O-N 3.01Å
50M98.8Very high98.6Very high12 Ų1245.3 Ų45.36%0.05925%0.251CS..  trans-74.8162.6175.6-59.4-177.3177.800111.8Y44 T45 M48 L68 Y70 I94 I125Y44-M50 HydrophobicContact CD1-CE 4.26Å; Y44-M50 HydrophobicContact CD1-SD 3.86Å; Y44-M50 VanDerWaalsContact O-CB 3.25Å; Y44-M50 WeakPolarHBondContact O-CB 3.24Å; Y44-M50 PolarHBondContact O-N 3.23Å; T45-M50 WeakPolarHBondContact CA-O 3.3Å; T45-M50 WeakPolarHBondContact CG2-O 3.34Å; M48-M50 HydrophobicContact CB-CG 4.49Å; M50-L68 HydrophobicContact CB-CB 4.31Å; M50-L68 HydrophobicContact CB-CD2 4.4Å; M50-L68 HydrophobicContact SD-CB 4.23Å; M50-Y70 HydrophobicContact CE-CD2 4.45Å; M50-Y70 HydrophobicContact CE-CE2 3.65Å; M50-Y70 HydrophobicContact CG-CD1 4.19Å; M50-Y70 HydrophobicContact CG-CE1 3.8Å; M50-Y70 HydrophobicContact CG-CE2 4.2Å; M50-I94 HydrophobicContact CE-CD1 3.71Å; M50-I94 HydrophobicContact SD-CD1 3.94Å; M50-I125 HydrophobicContact CE-CD1 3.71Å
51T98.9Very high98.6Very high15 Ų1550.4 Ų50.49%0.09228%0.276CS..EExtended strand (participates in β ladder)trans-107.9133.5174.5-63.50000109.9L53 L68 G69 E71 K73 I76T51-L53 HydrophobicContact CG2-CD2 4.02Å; T51-L53 WeakPolarHBondContact O-CD2 3.32Å; T51-L53 PolarHBondContact O-N 2.87Å; T51-L68 VanDerWaalsContact O-CA 3.3Å; T51-L68 WeakPolarHBondContact O-CA 3.4Å; T51-G69 PolarHBondContact N-O 3.29Å; T51-G69 PolarHBondContact O-N 3.19Å; T51-G69 VanDerWaalsContact O-N 3.15Å; T51-E71 WeakPolarHBondContact CB-O 3.45Å; T51-E71 PolarHBondContact OG1-O 3.34Å; T51-K73 HydrophobicContact CG2-CD 4.39Å; T51-K73 HydrophobicContact CG2-CG 3.43Å; T51-K73 VanDerWaalsContact CG2-CG 3.43Å; T51-I76 HydrophobicContact CG2-CD1 3.8Å
52L98.9Very high98.6Very high65 Ų6552.2 Ų52.234%0.3429%0.29SS..EExtended strand (participates in β ladder)trans-68.9112.5164.4175.364.9000109.1L41 Y66L41-L52 HydrophobicContact CD2-CD1 4.11Å; L41-L52 HydrophobicContact CD2-CD2 4.46Å; L52-Y66 HydrophobicContact CD1-CD1 4.18Å
53L98.8Very high98.6Very high6 Ų651 Ų513%0.03128%0.282CS..EExtended strand (participates in β ladder)trans-84.9-47.6-176.9-52-172.6000110.9T51 F67 E71 I76 W86 T87 R90 T93T51-L53 HydrophobicContact CG2-CD2 4.02Å; T51-L53 WeakPolarHBondContact O-CD2 3.32Å; T51-L53 PolarHBondContact O-N 2.87Å; L53-F67 HydrophobicContact CB-CB 4.34Å; L53-F67 WeakPolarHBondContact CB-O 3.29Å; L53-F67 PolarHBondContact N-O 3.5Å; L53-E71 HydrophobicContact CD1-CG 4.16Å; L53-E71 HydrophobicContact CD2-CB 3.79Å; L53-E71 HydrophobicContact CD2-CG 3.98Å; L53-I76 HydrophobicContact CD2-CD1 4.34Å; L53-W86 HydrophobicContact CB-CZ3 4.13Å; L53-W86 HydrophobicContact CD1-CZ3 4.24Å; L53-W86 HydrophobicContact CD2-CH2 4Å; L53-W86 HydrophobicContact CD2-CZ3 4Å; L53-W86 HydrophobicContact CG-CZ3 4.34Å; L53-T87 HydrophobicContact CB-CG2 3.93Å; L53-T87 HydrophobicContact CD1-CG2 4.41Å; L53-R90 HydrophobicContact CD1-CG 4.15Å; L53-T93 HydrophobicContact CD1-CG2 3.96Å
54Q98.8Very high98.6Very high10 Ų1050.5 Ų50.55%0.04728%0.28CS..EExtended strand (participates in β ladder)trans-154.1142.2-178.6-163.9169.81.500111.7I56 F67 K83 T84 T87Q54-I56 HydrophobicContact CG-CD1 4.19Å; Q54-I56 HydrophobicContact CG-CG1 3.79Å; Q54-F67 PolarHBondContact O-N 3.47Å; Q54-K83 HydrophobicContact CG-CD 4.33Å; Q54-T84 PolarHBondContact NE2-OG1 2.95Å; Q54-T87 HydrophobicContact CB-CG2 3.95Å; Q54-T87 PolarHBondContact OE1-OG1 2.9Å
55K98.8Very high98.6Very high95 Ų9551.2 Ų51.241%0.41328%0.284SS..EExtended strand (participates in β ladder)trans-111.3132.2166.7177.6-177.4-176-710108.1D57 T64 L65 Y66K55-D57 IonicContact NZ-OD1 2.66Å; K55-D57 PolarHBondContact NZ-OD1 3.13Å; K55-D57 IonicContact NZ-OD2 2.69Å; K55-D57 PolarHBondContact NZ-OD2 3.36Å; K55-T64 HydrophobicContact CD-CG2 4.37Å; K55-T64 HydrophobicContact CG-CG2 3.69Å; K55-L65 CarbonylContact C-O 3.52Å; K55-L65 WeakPolarHBondContact CA-O 3.39Å; K55-Y66 HydrophobicContact CB-CD1 4.21Å; K55-Y66 HydrophobicContact CB-CE1 4.39Å; K55-Y66 HydrophobicContact CD-CD1 4.31Å; K55-Y66 HydrophobicContact CD-CE1 3.66Å; K55-Y66 HydrophobicContact CG-CD1 3.97Å; K55-Y66 HydrophobicContact CG-CE1 3.71Å
56I98.7Very high98.6Very high35 Ų3549.7 Ų49.718%0.17927%0.272CS..EExtended strand (participates in β ladder)trans-133121.2-179.4-48.8179.1000108.8Q54 F58 T64 L65 F67 F88Q54-I56 HydrophobicContact CG-CD1 4.19Å; Q54-I56 HydrophobicContact CG-CG1 3.79Å; I56-F58 HydrophobicContact CB-CE2 4.09Å; I56-F58 HydrophobicContact CG2-CD2 4.29Å; I56-F58 HydrophobicContact CG2-CE2 3.51Å; I56-F58 HydrophobicContact CG2-CZ 3.71Å; I56-T64 CarbonylContact O-C 3.51Å; I56-T64 WeakPolarHBondContact O-CA 3.49Å; I56-L65 HydrophobicContact CB-CB 4.47Å; I56-L65 PolarHBondContact N-O 3.48Å; I56-L65 PolarHBondContact O-N 3.14Å; I56-F67 HydrophobicContact CD1-CD2 4.43Å; I56-F67 HydrophobicContact CD1-CE2 4.04Å; I56-F88 HydrophobicContact CD1-CE2 3.82Å; I56-F88 HydrophobicContact CD1-CZ 4.14Å
57D98.8Very high98.6Very high73 Ų7343.8 Ų43.839%0.3925%0.25SS..EExtended strand (participates in β ladder)trans-98.1139.7179.2-63.1-46.5000111.2K55 P59 T64 W100K55-D57 IonicContact NZ-OD1 2.66Å; K55-D57 PolarHBondContact NZ-OD1 3.13Å; K55-D57 IonicContact NZ-OD2 2.69Å; K55-D57 PolarHBondContact NZ-OD2 3.36Å; D57-P59 WeakPolarHBondContact O-CD 3.31Å; D57-T64 WeakPolarHBondContact OD1-CB 3.38Å; D57-T64 WeakPolarHBondContact OD1-CG2 3.33Å; D57-T64 PolarHBondContact OD1-OG1 3.35Å; D57-W100 HydrophobicContact CB-CZ2 4.48Å
58F98.4Very high98.6Very high66 Ų6642.8 Ų42.829%0.28925%0.245SC..EExtended strand (participates in β ladder)trans-122.579173.1-65-91.3000110.3I56 S60 M61 C62 F63 L65I56-F58 HydrophobicContact CB-CE2 4.09Å; I56-F58 HydrophobicContact CG2-CD2 4.29Å; I56-F58 HydrophobicContact CG2-CE2 3.51Å; I56-F58 HydrophobicContact CG2-CZ 3.71Å; F58-S60 VanDerWaalsContact C-N 3.32Å; F58-S60 PolarHBondContact O-N 3.46Å; F58-M61 HydrophobicContact CB-CB 4.31Å; F58-M61 HydrophobicContact CB-CE 3.74Å; F58-M61 HydrophobicContact CD1-CE 3.39Å; F58-M61 HydrophobicContact CE1-CE 4.21Å; F58-M61 HydrophobicContact CG-CE 3.78Å; F58-M61 CarbonylContact O-C 3.56Å; F58-M61 PolarHBondContact O-N 3.08Å; F58-C62 PolarHBondContact O-N 2.92Å; F58-F63 HydrophobicContact CB-CD1 4.21Å; F58-F63 HydrophobicContact CB-CD2 4.36Å; F58-F63 HydrophobicContact CB-CE1 3.93Å; F58-F63 HydrophobicContact CB-CE2 4.07Å; F58-F63 HydrophobicContact CB-CG 4.42Å; F58-F63 HydrophobicContact CB-CZ 3.83Å; F58-F63 HydrophobicContact CD1-CZ 4.25Å; F58-F63 AromaticContact CD2-CD2 3.82Å; F58-F63 HydrophobicContact CD2-CD2 3.82Å; F58-F63 HydrophobicContact CD2-CE1 4.46Å; F58-F63 AromaticContact CD2-CE2 3.17Å; F58-F63 HydrophobicContact CD2-CE2 3.17Å; F58-F63 AromaticContact CD2-CZ 3.56Å; F58-F63 HydrophobicContact CD2-CZ 3.56Å; F58-F63 AromaticContact CE2-CE2 3.69Å; F58-F63 HydrophobicContact CE2-CE2 3.69Å; F58-F63 HydrophobicContact CE2-CZ 4.13Å; F58-F63 HydrophobicContact CG-CD2 4.41Å; F58-F63 HydrophobicContact CG-CE1 4.21Å; F58-F63 AromaticContact CG-CE2 3.73Å; F58-F63 HydrophobicContact CG-CE2 3.73Å; F58-F63 AromaticContact CG-CZ 3.61Å; F58-F63 HydrophobicContact CG-CZ 3.61Å; F58-F63 PolarHBondContact N-O 2.73Å; F58-L65 HydrophobicContact CD2-CG 4.41Å; F58-L65 HydrophobicContact CE2-CD1 3.72Å; F58-L65 HydrophobicContact CE2-CG 3.93Å; F58-L65 HydrophobicContact CZ-CD1 4.4Å
59P98.3Very high98.6Very high87 Ų8742.3 Ų42.357%0.56524%0.244SC*.G310 helixtrans-60.7-34.7-171.9-25.434.8000115D57 M61 C62 W100D57-P59 WeakPolarHBondContact O-CD 3.31Å; P59-M61 PolarHBondContact O-N 2.91Å; P59-C62 PolarHBondContact O-N 2.82Å; P59-W100 HydrophobicContact CB-CH2 3.92Å; P59-W100 HydrophobicContact CB-CZ3 4.4Å; P59-W100 HydrophobicContact CG-CH2 4.14Å
60S98.2Very high98.7Very high114 Ų11445.6 Ų45.680%0.79724%0.241SC*.G310 helixtrans-68.8-17.9177.656.80000113.6F58F58-S60 VanDerWaalsContact C-N 3.32Å; F58-S60 PolarHBondContact O-N 3.46Å
61M97.9Very high98.6Very high107 Ų10747.1 Ų47.153%0.52725%0.248SC..G310 helixtrans-114.51.6-179.2-61.2-174.1-73.400112.6F58 P59 F63F58-M61 HydrophobicContact CB-CB 4.31Å; F58-M61 HydrophobicContact CB-CE 3.74Å; F58-M61 HydrophobicContact CD1-CE 3.39Å; F58-M61 HydrophobicContact CE1-CE 4.21Å; F58-M61 HydrophobicContact CG-CE 3.78Å; F58-M61 CarbonylContact O-C 3.56Å; F58-M61 PolarHBondContact O-N 3.08Å; P59-M61 PolarHBondContact O-N 2.91Å; M61-F63 HydrophobicContact CB-CD1 3.56Å; M61-F63 HydrophobicContact CB-CE1 3.43Å; M61-F63 VanDerWaalsContact CB-CE1 3.43Å; M61-F63 HydrophobicContact CE-CE1 3.56Å; M61-F63 HydrophobicContact CE-CZ 3.72Å; M61-F63 HydrophobicContact CG-CE1 4.21Å; M61-F63 PolarHBondContact O-N 2.87Å; M61-F63 HydrophobicContact SD-CE1 3.85Å; M61-F63 HydrophobicContact SD-CZ 4.49Å
62C98.3Very high98.6Very high69 Ų6951.4 Ų51.447%0.46627%0.267SS..THydrogen-bonded Turntrans5345.2178.1-58.80000114.4F58 P59 W100F58-C62 PolarHBondContact O-N 2.92Å; P59-C62 PolarHBondContact O-N 2.82Å; C62-W100 HydrophobicContact CB-CB 4.4Å; C62-W100 HydrophobicContact CB-CD2 4.32Å; C62-W100 HydrophobicContact CB-CE3 4.02Å; C62-W100 PolarHBondContact O-N 3.19Å
63F98.6Very high98.5Very high40 Ų4056 Ų5618%0.17528%0.284CS..EExtended strand (participates in β ladder)trans-142.8159.7170.473-95.6000113.1F58 M61 L65 T97 H98 W100F58-F63 HydrophobicContact CB-CD1 4.21Å; F58-F63 HydrophobicContact CB-CD2 4.36Å; F58-F63 HydrophobicContact CB-CE1 3.93Å; F58-F63 HydrophobicContact CB-CE2 4.07Å; F58-F63 HydrophobicContact CB-CG 4.42Å; F58-F63 HydrophobicContact CB-CZ 3.83Å; F58-F63 HydrophobicContact CD1-CZ 4.25Å; F58-F63 AromaticContact CD2-CD2 3.82Å; F58-F63 HydrophobicContact CD2-CD2 3.82Å; F58-F63 HydrophobicContact CD2-CE1 4.46Å; F58-F63 AromaticContact CD2-CE2 3.17Å; F58-F63 HydrophobicContact CD2-CE2 3.17Å; F58-F63 AromaticContact CD2-CZ 3.56Å; F58-F63 HydrophobicContact CD2-CZ 3.56Å; F58-F63 AromaticContact CE2-CE2 3.69Å; F58-F63 HydrophobicContact CE2-CE2 3.69Å; F58-F63 HydrophobicContact CE2-CZ 4.13Å; F58-F63 HydrophobicContact CG-CD2 4.41Å; F58-F63 HydrophobicContact CG-CE1 4.21Å; F58-F63 AromaticContact CG-CE2 3.73Å; F58-F63 HydrophobicContact CG-CE2 3.73Å; F58-F63 AromaticContact CG-CZ 3.61Å; F58-F63 HydrophobicContact CG-CZ 3.61Å; F58-F63 PolarHBondContact N-O 2.73Å; M61-F63 HydrophobicContact CB-CD1 3.56Å; M61-F63 HydrophobicContact CB-CE1 3.43Å; M61-F63 VanDerWaalsContact CB-CE1 3.43Å; M61-F63 HydrophobicContact CE-CE1 3.56Å; M61-F63 HydrophobicContact CE-CZ 3.72Å; M61-F63 HydrophobicContact CG-CE1 4.21Å; M61-F63 PolarHBondContact O-N 2.87Å; M61-F63 HydrophobicContact SD-CE1 3.85Å; M61-F63 HydrophobicContact SD-CZ 4.49Å; F63-L65 HydrophobicContact CD2-CD2 3.73Å; F63-L65 HydrophobicContact CD2-CG 4.11Å; F63-L65 HydrophobicContact CE2-CD1 4.23Å; F63-L65 HydrophobicContact CE2-CD2 3.67Å; F63-L65 HydrophobicContact CE2-CG 3.8Å; F63-T97 HydrophobicContact CD2-CG2 4.3Å; F63-H98 CarbonylContact C-O 3.58Å; F63-H98 WeakPolarHBondContact CA-O 3.38Å; F63-H98 VanDerWaalsContact CB-O 3.28Å; F63-H98 WeakPolarHBondContact CB-O 3.41Å; F63-W100 VanDerWaalsContact C-NE1 3.3Å
64T98.9Very high98.4Very high4 Ų463.3 Ų63.33%0.02532%0.316CS..EExtended strand (participates in β ladder)trans-125.2141.3173.1-61.10000109.9K55 I56 D57 Y66 H98 W100K55-T64 HydrophobicContact CD-CG2 4.37Å; K55-T64 HydrophobicContact CG-CG2 3.69Å; I56-T64 CarbonylContact O-C 3.51Å; I56-T64 WeakPolarHBondContact O-CA 3.49Å; D57-T64 WeakPolarHBondContact OD1-CB 3.38Å; D57-T64 WeakPolarHBondContact OD1-CG2 3.33Å; D57-T64 PolarHBondContact OD1-OG1 3.35Å; T64-Y66 HydrophobicContact CG2-CD1 4.46Å; T64-Y66 HydrophobicContact CG2-CD2 4.05Å; T64-Y66 HydrophobicContact CG2-CE1 3.94Å; T64-Y66 HydrophobicContact CG2-CE2 3.47Å; T64-Y66 VanDerWaalsContact CG2-CE2 3.47Å; T64-H98 PolarHBondContact N-O 3.14Å; T64-H98 PolarHBondContact O-N 2.93Å; T64-W100 PolarHBondContact OG1-NE1 3.03Å
65L98.9Very high98.3Very high14 Ų1467.1 Ų67.17%0.07333%0.334CS..EExtended strand (participates in β ladder)trans-103.9135.7170.4-53.7-177.4000110.1K55 I56 F58 F63 F67 E95 L96 T97K55-L65 CarbonylContact C-O 3.52Å; K55-L65 WeakPolarHBondContact CA-O 3.39Å; I56-L65 HydrophobicContact CB-CB 4.47Å; I56-L65 PolarHBondContact N-O 3.48Å; I56-L65 PolarHBondContact O-N 3.14Å; F58-L65 HydrophobicContact CD2-CG 4.41Å; F58-L65 HydrophobicContact CE2-CD1 3.72Å; F58-L65 HydrophobicContact CE2-CG 3.93Å; F58-L65 HydrophobicContact CZ-CD1 4.4Å; F63-L65 HydrophobicContact CD2-CD2 3.73Å; F63-L65 HydrophobicContact CD2-CG 4.11Å; F63-L65 HydrophobicContact CE2-CD1 4.23Å; F63-L65 HydrophobicContact CE2-CD2 3.67Å; F63-L65 HydrophobicContact CE2-CG 3.8Å; L65-F67 HydrophobicContact CB-CD2 4.35Å; L65-F67 HydrophobicContact CB-CE2 3.79Å; L65-F67 HydrophobicContact CD1-CE2 4.03Å; L65-F67 HydrophobicContact CD1-CZ 4.28Å; L65-E95 HydrophobicContact CB-CG 4.48Å; L65-E95 VanDerWaalsContact CD1-OE1 3.28Å; L65-E95 WeakPolarHBondContact CD1-OE1 3.25Å; L65-E95 HydrophobicContact CD2-CG 4.28Å; L65-E95 WeakPolarHBondContact CD2-OE1 3.41Å; L65-L96 WeakPolarHBondContact CA-O 3.19Å; L65-T97 HydrophobicContact CD2-CG2 3.87Å; L65-T97 WeakPolarHBondContact CD2-OG1 3.24Å
66Y98.9Very high98.3Very high21 Ų2164.4 Ų64.48%0.08232%0.323CS..EExtended strand (participates in β ladder)trans-121.1114.2171.5-55.4-92.5000108.8P37 L41 L52 K55 T64 L68 L96 H98P37-Y66 HydrophobicContact CB-CD2 4.3Å; P37-Y66 HydrophobicContact CB-CE2 3.59Å; P37-Y66 HydrophobicContact CG-CE2 4.38Å; L41-Y66 HydrophobicContact CD1-CD1 3.9Å; L41-Y66 HydrophobicContact CD1-CE1 3.85Å; L41-Y66 HydrophobicContact CD2-CD1 4.05Å; L41-Y66 HydrophobicContact CD2-CG 4.26Å; L41-Y66 HydrophobicContact CG-CD1 4.42Å; L52-Y66 HydrophobicContact CD1-CD1 4.18Å; K55-Y66 HydrophobicContact CB-CD1 4.21Å; K55-Y66 HydrophobicContact CB-CE1 4.39Å; K55-Y66 HydrophobicContact CD-CD1 4.31Å; K55-Y66 HydrophobicContact CD-CE1 3.66Å; K55-Y66 HydrophobicContact CG-CD1 3.97Å; K55-Y66 HydrophobicContact CG-CE1 3.71Å; T64-Y66 HydrophobicContact CG2-CD1 4.46Å; T64-Y66 HydrophobicContact CG2-CD2 4.05Å; T64-Y66 HydrophobicContact CG2-CE1 3.94Å; T64-Y66 HydrophobicContact CG2-CE2 3.47Å; T64-Y66 VanDerWaalsContact CG2-CE2 3.47Å; Y66-L68 WeakPolarHBondContact O-CD1 3.21Å; Y66-L96 PolarHBondContact N-O 2.63Å; Y66-L96 PolarHBondContact O-N 3.18Å; Y66-H98 HydrophobicContact CE2-CB 3.86Å
67F98.9Very high98.3Very high1 Ų164.3 Ų64.30%0.00433%0.325CS..EExtended strand (participates in β ladder)trans-93124.1177.4-73.1-93.8000110L53 Q54 I56 L65 T87 F88 I94 E95L53-F67 HydrophobicContact CB-CB 4.34Å; L53-F67 WeakPolarHBondContact CB-O 3.29Å; L53-F67 PolarHBondContact N-O 3.5Å; Q54-F67 PolarHBondContact O-N 3.47Å; I56-F67 HydrophobicContact CD1-CD2 4.43Å; I56-F67 HydrophobicContact CD1-CE2 4.04Å; L65-F67 HydrophobicContact CB-CD2 4.35Å; L65-F67 HydrophobicContact CB-CE2 3.79Å; L65-F67 HydrophobicContact CD1-CE2 4.03Å; L65-F67 HydrophobicContact CD1-CZ 4.28Å; F67-T87 HydrophobicContact CB-CG2 3.67Å; F67-T87 HydrophobicContact CD1-CG2 4.23Å; F67-T87 HydrophobicContact CG-CG2 3.88Å; F67-F88 AromaticContact CE1-CE1 3.97Å; F67-F88 HydrophobicContact CE1-CE1 3.97Å; F67-F88 HydrophobicContact CE1-CZ 4.08Å; F67-F88 HydrophobicContact CE2-CE1 4.43Å; F67-F88 HydrophobicContact CE2-CE2 4.28Å; F67-F88 AromaticContact CE2-CZ 3.75Å; F67-F88 HydrophobicContact CE2-CZ 3.75Å; F67-F88 AromaticContact CZ-CE1 3.63Å; F67-F88 HydrophobicContact CZ-CE1 3.63Å; F67-F88 HydrophobicContact CZ-CE2 4.23Å; F67-F88 AromaticContact CZ-CZ 3.4Å; F67-F88 HydrophobicContact CZ-CZ 3.4Å; F67-I94 CarbonylContact C-O 3.1Å; F67-I94 WeakPolarHBondContact CA-O 3.48Å; F67-E95 HydrophobicContact CD1-CB 4.21Å; F67-E95 HydrophobicContact CE1-CB 3.85Å; F67-E95 HydrophobicContact CE1-CG 3.92Å; F67-E95 HydrophobicContact CE2-CG 4.24Å; F67-E95 HydrophobicContact CZ-CB 4.23Å; F67-E95 HydrophobicContact CZ-CG 3.75Å
68L98.9Very high98.3Very high0 Ų065.6 Ų65.60%035%0.346CS..EExtended strand (participates in β ladder)trans-121.9149.5177.5-63.197.9000111.4L41 T45 M50 T51 Y66 T93 I94 L96L41-L68 HydrophobicContact CD2-CD1 4.31Å; L41-L68 HydrophobicContact CD2-CD2 4.26Å; T45-L68 HydrophobicContact CG2-CD2 3.94Å; M50-L68 HydrophobicContact CB-CB 4.31Å; M50-L68 HydrophobicContact CB-CD2 4.4Å; M50-L68 HydrophobicContact SD-CB 4.23Å; T51-L68 VanDerWaalsContact O-CA 3.3Å; T51-L68 WeakPolarHBondContact O-CA 3.4Å; Y66-L68 WeakPolarHBondContact O-CD1 3.21Å; L68-T93 CarbonylContact O-C 3.21Å; L68-T93 VanDerWaalsContact O-CA 3.25Å; L68-T93 WeakPolarHBondContact O-CA 3.42Å; L68-T93 WeakPolarHBondContact O-CB 3.45Å; L68-I94 PolarHBondContact N-O 2.84Å; L68-I94 PolarHBondContact O-N 3.21Å; L68-L96 HydrophobicContact CD1-CD1 3.52Å; L68-L96 HydrophobicContact CD1-CG 3.74Å
69G98.6Very high98.2Very high4 Ų466.2 Ų66.24%0.04135%0.352CS..EExtended strand (participates in β ladder)trans-166.2170.7174.900000112.3T51 E71T51-G69 PolarHBondContact N-O 3.29Å; T51-G69 PolarHBondContact O-N 3.19Å; T51-G69 VanDerWaalsContact O-N 3.15Å; G69-E71 VanDerWaalsContact C-N 3.26Å; G69-E71 PolarHBondContact O-N 2.93Å; G69-E71 VanDerWaalsContact O-N 3.11Å
70Y98.6Very high98.2Very high119 Ų11967.1 Ų67.147%0.46735%0.351SS..SBendtrans-85.269.2173.4-68.8-69.7000110.7M48 M50 I125M48-Y70 VanDerWaalsContact O-CE1 3.26Å; M48-Y70 WeakPolarHBondContact O-CE1 3.49Å; M48-Y70 PolarHBondContact O-OH 3.13Å; M48-Y70 VanDerWaalsContact O-OH 3.12Å; M50-Y70 HydrophobicContact CE-CD2 4.45Å; M50-Y70 HydrophobicContact CE-CE2 3.65Å; M50-Y70 HydrophobicContact CG-CD1 4.19Å; M50-Y70 HydrophobicContact CG-CE1 3.8Å; M50-Y70 HydrophobicContact CG-CE2 4.2Å; Y70-I125 HydrophobicContact CE2-CD1 4Å; Y70-I125 HydrophobicContact CE2-CG2 4.31Å; Y70-I125 WeakPolarHBondContact OH-CG2 3.24Å
71E98.4Very high98.2Very high45 Ų4569.4 Ų69.421%0.2135%0.347CS..  trans-119.9154.3178.9-58.3-71.9161.500110.4T51 L53 G69 W86 R90T51-E71 WeakPolarHBondContact CB-O 3.45Å; T51-E71 PolarHBondContact OG1-O 3.34Å; L53-E71 HydrophobicContact CD1-CG 4.16Å; L53-E71 HydrophobicContact CD2-CB 3.79Å; L53-E71 HydrophobicContact CD2-CG 3.98Å; G69-E71 VanDerWaalsContact C-N 3.26Å; G69-E71 PolarHBondContact O-N 2.93Å; G69-E71 VanDerWaalsContact O-N 3.11Å; E71-W86 HydrophobicContact CB-CH2 3.78Å; E71-W86 HydrophobicContact CB-CZ2 4.25Å; E71-W86 HydrophobicContact CG-CH2 3.89Å; E71-W86 HydrophobicContact CG-CZ2 4.31Å; E71-R90 VanDerWaalsContact CD-CD 3.45Å; E71-R90 HydrophobicContact CG-CG 4.15Å; E71-R90 VanDerWaalsContact OE1-CD 3.32Å; E71-R90 WeakPolarHBondContact OE1-CD 3.46Å
72E97.6Very high98.3Very high104 Ų10468.9 Ų68.949%0.48635%0.346SS..  trans-77.5127.9175.4-67.6-162.1-130.500111.3K74 E75E72-K74 HydrophobicContact CB-CG 4.18Å; E72-K74 VanDerWaalsContact CD-NZ 3.34Å; E72-K74 PolarHBondContact O-N 3.26Å; E72-K74 IonicContact OE1-NZ 3.69Å; E72-K74 PolarHBondContact OE1-NZ 2.72Å; E72-K74 WeakPolarHBondContact OE2-CD 3.14Å; E72-K74 WeakPolarHBondContact OE2-CE 3.4Å; E72-K74 IonicContact OE2-NZ 3.48Å; E72-K74 PolarHBondContact OE2-NZ 3.5Å; E72-E75 HydrophobicContact CB-CG 4.08Å; E72-E75 WeakPolarHBondContact O-CB 3.31Å; E72-E75 PolarHBondContact O-N 2.95Å
73K96.2Very high98.3Very high161 Ų16168.2 Ų68.270%0.734%0.335SS*.G310 helixtrans-53-32.1179.4-74.4179.3-179.3178.50114.1T51 E75 I76T51-K73 HydrophobicContact CG2-CD 4.39Å; T51-K73 HydrophobicContact CG2-CG 3.43Å; T51-K73 VanDerWaalsContact CG2-CG 3.43Å; K73-E75 PolarHBondContact O-N 3.18Å; K73-I76 PolarHBondContact O-N 3.28Å
74K97.4Very high98.3Very high161 Ų16168.6 Ų68.670%0.734%0.341SS*.G310 helixtrans-68.8-20.2-179.675.3-171.2-169.8-150.80113.3E72E72-K74 HydrophobicContact CB-CG 4.18Å; E72-K74 VanDerWaalsContact CD-NZ 3.34Å; E72-K74 PolarHBondContact O-N 3.26Å; E72-K74 IonicContact OE1-NZ 3.69Å; E72-K74 PolarHBondContact OE1-NZ 2.72Å; E72-K74 WeakPolarHBondContact OE2-CD 3.14Å; E72-K74 WeakPolarHBondContact OE2-CE 3.4Å; E72-K74 IonicContact OE2-NZ 3.48Å; E72-K74 PolarHBondContact OE2-NZ 3.5Å
75E97.8Very high98.3Very high90 Ų9071.5 Ų71.542%0.42137%0.365SS..G310 helixtrans-86.5-13.9-179.5-62.6-171.3154.400112.6E72 K73 P77 W86E72-E75 HydrophobicContact CB-CG 4.08Å; E72-E75 WeakPolarHBondContact O-CB 3.31Å; E72-E75 PolarHBondContact O-N 2.95Å; K73-E75 PolarHBondContact O-N 3.18Å; E75-P77 WeakPolarHBondContact O-CD 3.47Å; E75-W86 HydrophobicContact CB-CZ2 4.04Å
76I98.5Very high98.3Very high37 Ų3772.4 Ų72.419%0.1937%0.368CS..SBendtrans-69.1116.7179.3-55.4175000108.5T51 L53 K73 K83 W86T51-I76 HydrophobicContact CG2-CD1 3.8Å; L53-I76 HydrophobicContact CD2-CD1 4.34Å; K73-I76 PolarHBondContact O-N 3.28Å; I76-K83 HydrophobicContact CG2-CD 4.03Å; I76-K83 HydrophobicContact CG2-CG 3.92Å; I76-W86 HydrophobicContact CB-CZ3 4.43Å; I76-W86 HydrophobicContact CG1-CH2 3.78Å; I76-W86 HydrophobicContact CG1-CZ3 3.82Å; I76-W86 HydrophobicContact CG2-CZ3 4.48Å
77P98.6Very high98.3Very high34 Ų3471.4 Ų71.422%0.22136%0.364CS..  trans-60.6147.1178.9-23.434.6000112.2E75 D82 K83 W86E75-P77 WeakPolarHBondContact O-CD 3.47Å; P77-D82 HydrophobicContact CB-CB 3.87Å; P77-D82 HydrophobicContact CG-CB 4.38Å; P77-K83 HydrophobicContact CB-CB 4.38Å; P77-K83 WeakPolarHBondContact O-CE 3.41Å; P77-W86 HydrophobicContact CG-CB 3.8Å; P77-W86 HydrophobicContact CG-CG 3.95Å
78A97.4Very high98.2Very high100 Ų10075.3 Ų75.383%0.82638%0.381SS*.SBendtrans-75.4-42.6178.300000112.1
79D98.3Very high98.2Very high79 Ų7977.6 Ų77.642%0.42240%0.397SS..SBendtrans-65.1138.7177.5177.4-94.3000111.3K81 D82 K83D79-K81 WeakPolarHBondContact OD1-CA 3.42Å; D79-K81 VanDerWaalsContact OD1-CB 3.24Å; D79-K81 WeakPolarHBondContact OD1-CB 3.4Å; D79-K81 PolarHBondContact OD1-N 2.82Å; D79-D82 HydrophobicContact CB-CB 4.27Å; D79-D82 PolarHBondContact OD1-N 2.88Å; D79-K83 WeakPolarHBondContact O-CB 3.39Å; D79-K83 PolarHBondContact O-N 2.94Å
80I97.9Very high98.2Very high106 Ų10680.2 Ų80.254%0.54441%0.406SS..Hα-helixtrans-70.1-35.3-173.4-17257.5000112.8T84I80-T84 WeakPolarHBondContact O-CB 3.26Å; I80-T84 PolarHBondContact O-N 2.8Å; I80-T84 PolarHBondContact O-OG1 3.09Å
81K98.4Very high98.2Very high162 Ų16282.9 Ų82.970%0.70442%0.415SS*.Hα-helixtrans-69.4-46.7179.7-178.2-173.4174.5-172.40109.4D79 T84 A85D79-K81 WeakPolarHBondContact OD1-CA 3.42Å; D79-K81 VanDerWaalsContact OD1-CB 3.24Å; D79-K81 WeakPolarHBondContact OD1-CB 3.4Å; D79-K81 PolarHBondContact OD1-N 2.82Å; K81-T84 PolarHBondContact O-N 3.36Å; K81-A85 PolarHBondContact O-N 2.99Å
82D98.6Very high98.2Very high95 Ų9584.6 Ų84.651%0.50844%0.436SS..Hα-helixtrans-66.7-41178.4-65.1-22000111.4P77 D79 T84 A85 W86P77-D82 HydrophobicContact CB-CB 3.87Å; P77-D82 HydrophobicContact CG-CB 4.38Å; D79-D82 HydrophobicContact CB-CB 4.27Å; D79-D82 PolarHBondContact OD1-N 2.88Å; D82-T84 VanDerWaalsContact C-N 3.3Å; D82-T84 PolarHBondContact O-N 3.45Å; D82-A85 PolarHBondContact O-N 3.17Å; D82-W86 WeakPolarHBondContact O-CB 3.41Å; D82-W86 PolarHBondContact O-N 2.76Å
83K98.7Very high98.3Very high56 Ų5679.7 Ų79.724%0.24341%0.414CS..Hα-helixtrans-59.7-40.5174-177.5-177.1-57.6-179.70112.3Q54 I76 P77 D79 W86 T87Q54-K83 HydrophobicContact CG-CD 4.33Å; I76-K83 HydrophobicContact CG2-CD 4.03Å; I76-K83 HydrophobicContact CG2-CG 3.92Å; P77-K83 HydrophobicContact CB-CB 4.38Å; P77-K83 WeakPolarHBondContact O-CE 3.41Å; D79-K83 WeakPolarHBondContact O-CB 3.39Å; D79-K83 PolarHBondContact O-N 2.94Å; K83-W86 PolarHBondContact O-N 2.86Å; K83-T87 VanDerWaalsContact O-CB 3.31Å; K83-T87 WeakPolarHBondContact O-CB 3.2Å; K83-T87 PolarHBondContact O-N 2.96Å; K83-T87 PolarHBondContact O-OG1 3.12Å
84T98.7Very high98.4Very high47 Ų4772.4 Ų72.429%0.28838%0.382SS..Hα-helixtrans-65.5-51.6178.3-550000110.5Q54 I80 K81 D82 W86 T87 F88Q54-T84 PolarHBondContact NE2-OG1 2.95Å; I80-T84 WeakPolarHBondContact O-CB 3.26Å; I80-T84 PolarHBondContact O-N 2.8Å; I80-T84 PolarHBondContact O-OG1 3.09Å; K81-T84 PolarHBondContact O-N 3.36Å; D82-T84 VanDerWaalsContact C-N 3.3Å; D82-T84 PolarHBondContact O-N 3.45Å; T84-W86 VanDerWaalsContact C-N 3.27Å; T84-W86 PolarHBondContact O-N 2.67Å; T84-T87 PolarHBondContact O-N 3.37Å; T84-F88 HydrophobicContact CG2-CD2 3.83Å; T84-F88 HydrophobicContact CG2-CE2 3.98Å; T84-F88 WeakPolarHBondContact O-CD2 3.01Å; T84-F88 PolarHBondContact O-N 2.81Å
85A98.6Very high98.5Very high65 Ų6566 Ų6654%0.53736%0.355SS..Hα-helixtrans-59.4-39.4176.700000112.3K81 D82 S89K81-A85 PolarHBondContact O-N 2.99Å; D82-A85 PolarHBondContact O-N 3.17Å; A85-S89 WeakPolarHBondContact O-CB 3.28Å; A85-S89 PolarHBondContact O-N 3.23Å; A85-S89 PolarHBondContact O-OG 2.85Å
86W98.8Very high98.5Very high33 Ų3361.8 Ų61.813%0.12534%0.335CS..Hα-helixtrans-65.1-48176.7-179.991.1000112.3L53 E71 E75 I76 P77 D82 K83 T84 S89 R90L53-W86 HydrophobicContact CB-CZ3 4.13Å; L53-W86 HydrophobicContact CD1-CZ3 4.24Å; L53-W86 HydrophobicContact CD2-CH2 4Å; L53-W86 HydrophobicContact CD2-CZ3 4Å; L53-W86 HydrophobicContact CG-CZ3 4.34Å; E71-W86 HydrophobicContact CB-CH2 3.78Å; E71-W86 HydrophobicContact CB-CZ2 4.25Å; E71-W86 HydrophobicContact CG-CH2 3.89Å; E71-W86 HydrophobicContact CG-CZ2 4.31Å; E75-W86 HydrophobicContact CB-CZ2 4.04Å; I76-W86 HydrophobicContact CB-CZ3 4.43Å; I76-W86 HydrophobicContact CG1-CH2 3.78Å; I76-W86 HydrophobicContact CG1-CZ3 3.82Å; I76-W86 HydrophobicContact CG2-CZ3 4.48Å; P77-W86 HydrophobicContact CG-CB 3.8Å; P77-W86 HydrophobicContact CG-CG 3.95Å; D82-W86 WeakPolarHBondContact O-CB 3.41Å; D82-W86 PolarHBondContact O-N 2.76Å; K83-W86 PolarHBondContact O-N 2.86Å; T84-W86 VanDerWaalsContact C-N 3.27Å; T84-W86 PolarHBondContact O-N 2.67Å; W86-S89 PolarHBondContact O-N 3.06Å; W86-S89 VanDerWaalsContact O-N 3.15Å; W86-S89 PolarHBondContact O-OG 3.16Å; W86-R90 HydrophobicContact CD2-CG 4.42Å; W86-R90 HydrophobicContact CE3-CG 4.3Å; W86-R90 HydrophobicContact CH2-CG 4.15Å; W86-R90 HydrophobicContact CZ2-CG 4.29Å; W86-R90 HydrophobicContact CZ3-CG 4.15Å; W86-R90 WeakPolarHBondContact O-CG 3.36Å; W86-R90 PolarHBondContact O-N 3.04Å; W86-R90 PolarHBondContact O-NE 2.63Å; W86-R90 VanDerWaalsContact O-NE 3.13Å
87T98.8Very high98.6Very high0 Ų060.3 Ų60.30%033%0.328CS..Hα-helixtrans-61.7-49.1-179-59.60000111Q28 L53 Q54 F67 K83 T84 S89 R90Q28-T87 PolarHBondContact NE2-O 3.09Å; L53-T87 HydrophobicContact CB-CG2 3.93Å; L53-T87 HydrophobicContact CD1-CG2 4.41Å; Q54-T87 HydrophobicContact CB-CG2 3.95Å; Q54-T87 PolarHBondContact OE1-OG1 2.9Å; F67-T87 HydrophobicContact CB-CG2 3.67Å; F67-T87 HydrophobicContact CD1-CG2 4.23Å; F67-T87 HydrophobicContact CG-CG2 3.88Å; K83-T87 VanDerWaalsContact O-CB 3.31Å; K83-T87 WeakPolarHBondContact O-CB 3.2Å; K83-T87 PolarHBondContact O-N 2.96Å; K83-T87 PolarHBondContact O-OG1 3.12Å; T84-T87 PolarHBondContact O-N 3.37Å; T87-S89 PolarHBondContact O-N 3.07Å; T87-S89 VanDerWaalsContact O-N 3.14Å; T87-R90 WeakPolarHBondContact O-CB 3.43Å; T87-R90 PolarHBondContact O-N 3.29Å; T87-R90 VanDerWaalsContact O-N 3.1Å
88F98.7Very high98.6Very high83 Ų8359.2 Ų59.236%0.36432%0.32SS..THydrogen-bonded Turntrans-74.11.2179.5-76.6-89.7000114Q28 I56 F67 T84Q28-F88 VanDerWaalsContact CG-O 3.23Å; Q28-F88 WeakPolarHBondContact CG-O 3.11Å; I56-F88 HydrophobicContact CD1-CE2 3.82Å; I56-F88 HydrophobicContact CD1-CZ 4.14Å; F67-F88 AromaticContact CE1-CE1 3.97Å; F67-F88 HydrophobicContact CE1-CE1 3.97Å; F67-F88 HydrophobicContact CE1-CZ 4.08Å; F67-F88 HydrophobicContact CE2-CE1 4.43Å; F67-F88 HydrophobicContact CE2-CE2 4.28Å; F67-F88 AromaticContact CE2-CZ 3.75Å; F67-F88 HydrophobicContact CE2-CZ 3.75Å; F67-F88 AromaticContact CZ-CE1 3.63Å; F67-F88 HydrophobicContact CZ-CE1 3.63Å; F67-F88 HydrophobicContact CZ-CE2 4.23Å; F67-F88 AromaticContact CZ-CZ 3.4Å; F67-F88 HydrophobicContact CZ-CZ 3.4Å; T84-F88 HydrophobicContact CG2-CD2 3.83Å; T84-F88 HydrophobicContact CG2-CE2 3.98Å; T84-F88 WeakPolarHBondContact O-CD2 3.01Å; T84-F88 PolarHBondContact O-N 2.81Å
89S98.4Very high98.7Very high48 Ų4857.1 Ų57.134%0.33630%0.295SS..THydrogen-bonded Turntrans-110.64.3169.962.70000113.4A85 W86 T87A85-S89 WeakPolarHBondContact O-CB 3.28Å; A85-S89 PolarHBondContact O-N 3.23Å; A85-S89 PolarHBondContact O-OG 2.85Å; W86-S89 PolarHBondContact O-N 3.06Å; W86-S89 VanDerWaalsContact O-N 3.15Å; W86-S89 PolarHBondContact O-OG 3.16Å; T87-S89 PolarHBondContact O-N 3.07Å; T87-S89 VanDerWaalsContact O-N 3.14Å
90R98.7Very high98.7Very high60 Ų6058.5 Ų58.523%0.22629%0.294CS..  trans-78.3140.3170.4-61.6-51.887.3176.5-2.9110.3Q28 L53 E71 W86 T87 T93Q28-R90 VanDerWaalsContact CG-O 3.27Å; Q28-R90 WeakPolarHBondContact CG-O 3.3Å; Q28-R90 PolarHBondContact NE2-O 3.03Å; L53-R90 HydrophobicContact CD1-CG 4.15Å; E71-R90 VanDerWaalsContact CD-CD 3.45Å; E71-R90 HydrophobicContact CG-CG 4.15Å; E71-R90 VanDerWaalsContact OE1-CD 3.32Å; E71-R90 WeakPolarHBondContact OE1-CD 3.46Å; W86-R90 HydrophobicContact CD2-CG 4.42Å; W86-R90 HydrophobicContact CE3-CG 4.3Å; W86-R90 HydrophobicContact CH2-CG 4.15Å; W86-R90 HydrophobicContact CZ2-CG 4.29Å; W86-R90 HydrophobicContact CZ3-CG 4.15Å; W86-R90 WeakPolarHBondContact O-CG 3.36Å; W86-R90 PolarHBondContact O-N 3.04Å; W86-R90 PolarHBondContact O-NE 2.63Å; W86-R90 VanDerWaalsContact O-NE 3.13Å; T87-R90 WeakPolarHBondContact O-CB 3.43Å; T87-R90 PolarHBondContact O-N 3.29Å; T87-R90 VanDerWaalsContact O-N 3.1Å; R90-T93 HydrophobicContact CB-CG2 3.61Å
91R98.6Very high98.7Very high175 Ų17555.2 Ų55.266%0.6629%0.287SS*.SBendtrans-80.8154.2174.3-66.8-178.7173.4-136.1-3.5110.2M26 T93M26-R91 HydrophobicContact CB-CG 4.37Å; M26-R91 HydrophobicContact SD-CG 3.86Å; R91-T93 VanDerWaalsContact C-N 3.25Å; R91-T93 PolarHBondContact O-N 3.28Å; R91-T93 VanDerWaalsContact O-N 3.16Å
92A98.6Very high98.7Very high80 Ų8047.8 Ų47.866%0.66126%0.255SS*.SBendtrans53.437.5168.300000115L27 Q28L27-A92 PolarHBondContact O-N 3.36Å; L27-A92 VanDerWaalsContact O-N 3.09Å; Q28-A92 PolarHBondContact O-N 2.84Å
93T98.9Very high98.7Very high1 Ų147.1 Ų47.11%0.00625%0.249CC..EExtended strand (participates in β ladder)trans-75.3155.9171.564.50000111.2Q28 Q29 T30 L53 L68 R90 R91Q28-T93 PolarHBondContact NE2-OG1 3.44Å; Q28-T93 PolarHBondContact O-N 3.09Å; Q28-T93 PolarHBondContact O-OG1 2.9Å; Q29-T93 CarbonylContact C-O 3.58Å; Q29-T93 VanDerWaalsContact CA-O 3.28Å; Q29-T93 WeakPolarHBondContact CA-O 3.2Å; Q29-T93 WeakPolarHBondContact CB-OG1 3.39Å; T30-T93 PolarHBondContact N-O 2.93Å; L53-T93 HydrophobicContact CD1-CG2 3.96Å; L68-T93 CarbonylContact O-C 3.21Å; L68-T93 VanDerWaalsContact O-CA 3.25Å; L68-T93 WeakPolarHBondContact O-CA 3.42Å; L68-T93 WeakPolarHBondContact O-CB 3.45Å; R90-T93 HydrophobicContact CB-CG2 3.61Å; R91-T93 VanDerWaalsContact C-N 3.25Å; R91-T93 PolarHBondContact O-N 3.28Å; R91-T93 VanDerWaalsContact O-N 3.16Å
94I98.9Very high98.7Very high9 Ų949.1 Ų49.15%0.04627%0.27CS..EExtended strand (participates in β ladder)trans-104.4123.4165.3-61177.2000107.6T30 Y44 M50 F67 L68 L96 I123T30-I94 WeakPolarHBondContact O-CA 3.49Å; Y44-I94 HydrophobicContact CD1-CD1 4.15Å; Y44-I94 HydrophobicContact CE1-CD1 3.78Å; M50-I94 HydrophobicContact CE-CD1 3.71Å; M50-I94 HydrophobicContact SD-CD1 3.94Å; F67-I94 CarbonylContact C-O 3.1Å; F67-I94 WeakPolarHBondContact CA-O 3.48Å; L68-I94 PolarHBondContact N-O 2.84Å; L68-I94 PolarHBondContact O-N 3.21Å; I94-L96 HydrophobicContact CG2-CD2 3.42Å; I94-L96 VanDerWaalsContact CG2-CD2 3.42Å; I94-L96 HydrophobicContact CG2-CG 4.06Å; I94-I123 HydrophobicContact CD1-CD1 3.45Å; I94-I123 VanDerWaalsContact CD1-CD1 3.45Å
95E98.9Very high98.6Very high26 Ų2650.2 Ų50.212%0.12127%0.274CS..EExtended strand (participates in β ladder)trans-94.4111.2168.5-179.8-163.7173.600108.1Q29 T30 M31 L32 L65 F67Q29-E95 PolarHBondContact OE1-OE2 3.46Å; T30-E95 PolarHBondContact O-N 2.81Å; M31-E95 CarbonylContact C-O 3.55Å; M31-E95 VanDerWaalsContact CA-O 3.25Å; M31-E95 WeakPolarHBondContact CA-O 3.43Å; M31-E95 HydrophobicContact CB-CB 4.13Å; M31-E95 HydrophobicContact CB-CG 4.46Å; M31-E95 WeakPolarHBondContact CB-OE2 3.45Å; M31-E95 HydrophobicContact CG-CB 4.2Å; M31-E95 HydrophobicContact CG-CG 4.03Å; M31-E95 WeakPolarHBondContact CG-OE2 3.42Å; L32-E95 PolarHBondContact N-O 3.47Å; L65-E95 HydrophobicContact CB-CG 4.48Å; L65-E95 VanDerWaalsContact CD1-OE1 3.28Å; L65-E95 WeakPolarHBondContact CD1-OE1 3.25Å; L65-E95 HydrophobicContact CD2-CG 4.28Å; L65-E95 WeakPolarHBondContact CD2-OE1 3.41Å; F67-E95 HydrophobicContact CD1-CB 4.21Å; F67-E95 HydrophobicContact CE1-CB 3.85Å; F67-E95 HydrophobicContact CE1-CG 3.92Å; F67-E95 HydrophobicContact CE2-CG 4.24Å; F67-E95 HydrophobicContact CZ-CB 4.23Å; F67-E95 HydrophobicContact CZ-CG 3.75Å
96L98.9Very high98.6Very high1 Ų156.1 Ų56.11%0.00529%0.291CS..EExtended strand (participates in β ladder)trans-92.9118.1171.2-53.6-179.9000109.2L32 V34 Y44 L65 Y66 L68 I94L32-L96 HydrophobicContact CB-CD2 4.25Å; L32-L96 CarbonylContact O-C 3.52Å; L32-L96 WeakPolarHBondContact O-CA 3.25Å; V34-L96 HydrophobicContact CG1-CB 4.05Å; V34-L96 HydrophobicContact CG1-CD1 4.26Å; V34-L96 HydrophobicContact CG1-CD2 3.75Å; V34-L96 HydrophobicContact CG1-CG 4.23Å; V34-L96 HydrophobicContact CG2-CB 3.98Å; Y44-L96 HydrophobicContact CD2-CD1 3.8Å; Y44-L96 HydrophobicContact CD2-CD2 4.46Å; Y44-L96 HydrophobicContact CE2-CD1 4.12Å; Y44-L96 HydrophobicContact CE2-CD2 4.03Å; L65-L96 WeakPolarHBondContact CA-O 3.19Å; Y66-L96 PolarHBondContact N-O 2.63Å; Y66-L96 PolarHBondContact O-N 3.18Å; L68-L96 HydrophobicContact CD1-CD1 3.52Å; L68-L96 HydrophobicContact CD1-CG 3.74Å; I94-L96 HydrophobicContact CG2-CD2 3.42Å; I94-L96 VanDerWaalsContact CG2-CD2 3.42Å; I94-L96 HydrophobicContact CG2-CG 4.06Å
97T98.9Very high98.5Very high7 Ų761.7 Ų61.74%0.04332%0.323CS..EExtended strand (participates in β ladder)trans-98.8116.8176.8-55.70000110.3M31 L32 R33 V34 F63 L65M31-T97 VanDerWaalsContact CE-CB 3.49Å; M31-T97 HydrophobicContact CE-CG2 3.92Å; M31-T97 WeakPolarHBondContact CE-OG1 3.31Å; M31-T97 WeakPolarHBondContact CG-OG1 3.27Å; L32-T97 PolarHBondContact O-N 3Å; R33-T97 WeakPolarHBondContact CA-O 3.06Å; V34-T97 PolarHBondContact N-O 3.28Å; F63-T97 HydrophobicContact CD2-CG2 4.3Å; L65-T97 HydrophobicContact CD2-CG2 3.87Å; L65-T97 WeakPolarHBondContact CD2-OG1 3.24Å
98H98.9Very high98.4Very high11 Ų1164.1 Ų64.15%0.05134%0.336CS..EExtended strand (participates in β ladder)trans-101.9112.3173.3170.6-129.6000109.7V34 P37 F63 T64 Y66 W100 S102 E103V34-H98 HydrophobicContact CG2-CB 4.34Å; P37-H98 HydrophobicContact CB-CB 4.23Å; P37-H98 HydrophobicContact CG-CB 4.27Å; F63-H98 CarbonylContact C-O 3.58Å; F63-H98 WeakPolarHBondContact CA-O 3.38Å; F63-H98 VanDerWaalsContact CB-O 3.28Å; F63-H98 WeakPolarHBondContact CB-O 3.41Å; T64-H98 PolarHBondContact N-O 3.14Å; T64-H98 PolarHBondContact O-N 2.93Å; Y66-H98 HydrophobicContact CE2-CB 3.86Å; H98-W100 AromaticContact CE1-CD1 3.78Å; H98-W100 AromaticContact ND1-CD1 3.61Å; H98-S102 PolarHBondContact CD2-OG 2.89Å; H98-E103 IonicContact CD2-OE2 3.53Å; H98-E103 IonicContact CE1-OE2 3.93Å; H98-E103 IonicContact NE2-OE1 2.76Å; H98-E103 IonicContact NE2-OE2 3.86Å; H98-E103 PolarHBondContact NE2-OE2 3.24Å
99N98.8Very high98.3Very high56 Ų5665 Ų6530%0.29935%0.352SS..EExtended strand (participates in β ladder)trans-81.8123.1167.5-65.1-50.9000108.7G101 S102 Y110N99-G101 PolarHBondContact O-N 2.7Å; N99-S102 VanDerWaalsContact O-CB 3.27Å; N99-S102 WeakPolarHBondContact O-CB 3.45Å; N99-S102 PolarHBondContact O-N 2.87Å; N99-S102 PolarHBondContact O-OG 2.95Å; N99-Y110 PolarHBondContact ND2-OH 2.94Å
100W98.6Very high98.3Very high107 Ų10764.8 Ų64.841%0.40534%0.344SS..THydrogen-bonded Turntrans-61.5135.4-169.6-62.4-7.8000112.8D57 P59 C62 F63 T64 H98 S102D57-W100 HydrophobicContact CB-CZ2 4.48Å; P59-W100 HydrophobicContact CB-CH2 3.92Å; P59-W100 HydrophobicContact CB-CZ3 4.4Å; P59-W100 HydrophobicContact CG-CH2 4.14Å; C62-W100 HydrophobicContact CB-CB 4.4Å; C62-W100 HydrophobicContact CB-CD2 4.32Å; C62-W100 HydrophobicContact CB-CE3 4.02Å; C62-W100 PolarHBondContact O-N 3.19Å; F63-W100 VanDerWaalsContact C-NE1 3.3Å; T64-W100 PolarHBondContact OG1-NE1 3.03Å; H98-W100 AromaticContact CE1-CD1 3.78Å; H98-W100 AromaticContact ND1-CD1 3.61Å; W100-S102 VanDerWaalsContact C-N 3.33Å
101G98.4Very high98.3Very high38 Ų3866.4 Ų66.439%0.39235%0.354SS..THydrogen-bonded Turntrans89.2-9.9-178.900000114.3N99 E103 S104 D105N99-G101 PolarHBondContact O-N 2.7Å; G101-E103 VanDerWaalsContact C-OE2 3.29Å; G101-E103 WeakPolarHBondContact CA-OE2 3.45Å; G101-E103 PolarHBondContact N-OE2 2.93Å; G101-E103 VanDerWaalsContact N-OE2 3.08Å; G101-E103 PolarHBondContact O-N 2.97Å; G101-S104 PolarHBondContact O-N 3.28Å; G101-D105 PolarHBondContact O-N 3.31Å
102S98.5Very high98.3Very high5 Ų559.5 Ų59.54%0.03533%0.33CS..THydrogen-bonded Turntrans-59.8-29.4177.363.30000112.5K35 H98 N99 W100 S104 D105K35-S102 WeakPolarHBondContact CG-O 3.32Å; K35-S102 PolarHBondContact NZ-O 2.89Å; K35-S102 CarbonylContact O-C 3.55Å; K35-S102 PolarHBondContact O-OG 2.99Å; H98-S102 PolarHBondContact CD2-OG 2.89Å; N99-S102 VanDerWaalsContact O-CB 3.27Å; N99-S102 WeakPolarHBondContact O-CB 3.45Å; N99-S102 PolarHBondContact O-N 2.87Å; N99-S102 PolarHBondContact O-OG 2.95Å; W100-S102 VanDerWaalsContact C-N 3.33Å; S102-S104 PolarHBondContact O-N 2.8Å; S102-D105 PolarHBondContact O-N 3.47Å
103E98.5Very high98.3Very high81 Ų8156 Ų5638%0.37930%0.303SS..THydrogen-bonded Turntrans-64.9-26.5177.267.2-83.6-160.200113.2K35 D36 H98 G101K35-E103 VanDerWaalsContact O-CA 3.3Å; K35-E103 WeakPolarHBondContact O-CA 3.28Å; K35-E103 WeakPolarHBondContact O-CB 3.35Å; K35-E103 PolarHBondContact O-N 3.26Å; K35-E103 VanDerWaalsContact O-N 3.1Å; D36-E103 HydrophobicContact CB-CB 4.21Å; H98-E103 IonicContact CD2-OE2 3.53Å; H98-E103 IonicContact CE1-OE2 3.93Å; H98-E103 IonicContact NE2-OE1 2.76Å; H98-E103 IonicContact NE2-OE2 3.86Å; H98-E103 PolarHBondContact NE2-OE2 3.24Å; G101-E103 VanDerWaalsContact C-OE2 3.29Å; G101-E103 WeakPolarHBondContact CA-OE2 3.45Å; G101-E103 PolarHBondContact N-OE2 2.93Å; G101-E103 VanDerWaalsContact N-OE2 3.08Å; G101-E103 PolarHBondContact O-N 2.97Å
104S98.4Very high98.2Very high99 Ų9958.1 Ų58.169%0.69231%0.314SS*.THydrogen-bonded Turntrans-100.8-11.3-176.8-60.50000113.8G101 S102 E106G101-S104 PolarHBondContact O-N 3.28Å; S102-S104 PolarHBondContact O-N 2.8Å; S104-E106 PolarHBondContact O-N 3.41Å
105D97.9Very high98.1Very high70 Ų7060.2 Ų60.237%0.37433%0.333SS..  trans-84.9103.8178.4-177.6-7.8000110.9K35 G101 S102 N107 L108K35-D105 PolarHBondContact NZ-O 3.19Å; G101-D105 PolarHBondContact O-N 3.31Å; S102-D105 PolarHBondContact O-N 3.47Å; D105-N107 PolarHBondContact O-N 2.85Å; D105-N107 VanDerWaalsContact O-N 3.13Å; D105-N107 PolarHBondContact OD1-N 2.86Å; D105-L108 HydrophobicContact CB-CB 3.89Å; D105-L108 PolarHBondContact O-N 3.11Å
106E97Very high97.9Very high188 Ų18865.7 Ų65.788%0.87936%0.358SS*.THydrogen-bonded Turntrans-61.1-21.4-178.9-63.2-177.1170.800114.1S104S104-E106 PolarHBondContact O-N 3.41Å
107N97.3Very high97.8Very high151 Ų15170.5 Ų70.581%0.80739%0.39SS*.THydrogen-bonded Turntrans-92.8-9.6-178-58-66.3000113D105D105-N107 PolarHBondContact O-N 2.85Å; D105-N107 VanDerWaalsContact O-N 3.13Å; D105-N107 PolarHBondContact OD1-N 2.86Å
108L97.4Very high97.7Very high51 Ų5176.9 Ų76.927%0.26742%0.416SS..  trans-90.9123.1-178.5-174.2151.7000111K35 D105 Y110K35-L108 WeakPolarHBondContact CD-O 3.47Å; K35-L108 WeakPolarHBondContact CE-O 3.41Å; K35-L108 HydrophobicContact CG-CD2 4.2Å; K35-L108 PolarHBondContact NZ-O 3.03Å; D105-L108 HydrophobicContact CB-CB 3.89Å; D105-L108 PolarHBondContact O-N 3.11Å; L108-Y110 HydrophobicContact CD2-CE1 4.43Å; L108-Y110 HydrophobicContact CD2-CE2 4.12Å
109S96.8Very high97.6Very high101 Ų10179.6 Ų79.671%0.70645%0.447SS*.  trans-137.8141165.760.70000109.4
110Y98.4Very high97.6Very high43 Ų4380.5 Ų80.517%0.16945%0.449CS..  trans-79.1145.9172.4-66.6-60.5000111.3R33 V34 K35 N99 L108R33-Y110 HydrophobicContact CB-CD1 3.87Å; R33-Y110 HydrophobicContact CB-CD2 3.86Å; R33-Y110 HydrophobicContact CB-CE1 3.72Å; R33-Y110 HydrophobicContact CB-CE2 3.68Å; R33-Y110 HydrophobicContact CB-CG 3.96Å; R33-Y110 HydrophobicContact CG-CE1 4.35Å; R33-Y110 WeakPolarHBondContact O-CD2 3.47Å; V34-Y110 VanDerWaalsContact C-CE2 3.43Å; K35-Y110 HydrophobicContact CB-CD2 4.43Å; K35-Y110 HydrophobicContact CB-CE2 4.39Å; N99-Y110 PolarHBondContact ND2-OH 2.94Å; L108-Y110 HydrophobicContact CD2-CE1 4.43Å; L108-Y110 HydrophobicContact CD2-CE2 4.12Å
111H97.9Very high97.6Very high95 Ų9576.5 Ų76.544%0.4444%0.441SS..  trans-85.7127.8176.4-174-101.6000109.9G113 A115 P117H111-G113 VanDerWaalsContact C-N 3.31Å; H111-G113 VanDerWaalsContact CE1-CA 3.48Å; H111-G113 WeakPolarHBondContact CE1-CA 3.38Å; H111-G113 PolarHBondContact CE1-N 3.16Å; H111-G113 WeakPolarHBondContact ND1-CA 3.4Å; H111-G113 PolarHBondContact ND1-N 3.46Å; H111-G113 VanDerWaalsContact ND1-N 3.13Å; H111-G113 PolarHBondContact O-N 3.46Å; H111-A115 PolarHBondContact CE1-O 3.29Å; H111-A115 VanDerWaalsContact CE1-O 3.26Å; H111-P117 PolarHBondContact CE1-O 3.15Å
112N98Very high97.6Very high29 Ų2978.2 Ų78.216%0.15544%0.439CS..  trans-80.9-7-177.469.415.6000114.7N114 G164 Y165N112-N114 PolarHBondContact O-N 3.37Å; N112-N114 PolarHBondContact O-ND2 3.38Å; N112-N114 PolarHBondContact OD1-N 2.88Å; N112-G164 WeakPolarHBondContact CB-O 3.31Å; N112-G164 PolarHBondContact ND2-O 3.04Å; N112-Y165 HydrophobicContact CB-CD1 3.92Å; N112-Y165 HydrophobicContact CB-CE1 4.38Å
113G98.2Very high97.6Very high8 Ų879 Ų798%0.08244%0.442CS..SBendtrans83.7-2.8177.200000116.2H111 K118 G119 F120H111-G113 VanDerWaalsContact C-N 3.31Å; H111-G113 VanDerWaalsContact CE1-CA 3.48Å; H111-G113 WeakPolarHBondContact CE1-CA 3.38Å; H111-G113 PolarHBondContact CE1-N 3.16Å; H111-G113 WeakPolarHBondContact ND1-CA 3.4Å; H111-G113 PolarHBondContact ND1-N 3.46Å; H111-G113 VanDerWaalsContact ND1-N 3.13Å; H111-G113 PolarHBondContact O-N 3.46Å; G113-K118 VanDerWaalsContact O-CA 3.31Å; G113-K118 WeakPolarHBondContact O-CA 3.43Å; G113-G119 PolarHBondContact O-N 3.38Å; G113-F120 CarbonylContact C-O 3.59Å; G113-F120 VanDerWaalsContact CA-O 3.27Å; G113-F120 WeakPolarHBondContact CA-O 3.49Å
114N97.6Very high97.6Very high44 Ų4477.3 Ų77.324%0.23545%0.446CS..SBendtrans-92.8-13.6-177.8-67.6-77.1000113.8N112 G121 W166N112-N114 PolarHBondContact O-N 3.37Å; N112-N114 PolarHBondContact O-ND2 3.38Å; N112-N114 PolarHBondContact OD1-N 2.88Å; N114-G121 PolarHBondContact ND2-O 3.46Å; N114-G121 PolarHBondContact OD1-O 3.2Å; N114-W166 HydrophobicContact CB-CD2 4.32Å; N114-W166 HydrophobicContact CB-CH2 4.34Å; N114-W166 HydrophobicContact CB-CZ2 3.99Å
115A96.3Very high97.6Very high54 Ų5473.4 Ų73.445%0.44642%0.418SS..SBendtrans-99.5173165.400000110.7H111 P117 K118H111-A115 PolarHBondContact CE1-O 3.29Å; H111-A115 VanDerWaalsContact CE1-O 3.26Å; A115-P117 CarbonylContact O-C 3.51Å; A115-K118 WeakPolarHBondContact O-CA 3.1Å; A115-K118 WeakPolarHBondContact O-CG 3.42Å; A115-K118 PolarHBondContact O-N 3.48Å
116E95.7Very high97.6Very high140 Ų14073.2 Ų73.265%0.65443%0.426SS*.SBendtrans-72.1135.1177.2-64.6-56.8149.300111.5K118E116-K118 WeakPolarHBondContact OE1-CD 3.08Å; E116-K118 VanDerWaalsContact OE1-CE 3.24Å; E116-K118 WeakPolarHBondContact OE1-CE 3.17Å; E116-K118 IonicContact OE1-NZ 3.23Å; E116-K118 PolarHBondContact OE2-N 3.02Å
117P95.8Very high97.7Very high103 Ų10365.3 Ų65.367%0.66939%0.39SS*.SBendcis-76.5128.7-2.331.3-33.6000111.9H111 A115H111-P117 PolarHBondContact CE1-O 3.15Å; A115-P117 CarbonylContact O-C 3.51Å
118K96.6Very high97.7Very high140 Ų14064 Ų6461%0.60939%0.391SS*.PPolyproline II helixtrans-72.3148179.2-70.2177-176.8166.40112.3G113 A115 E116G113-K118 VanDerWaalsContact O-CA 3.31Å; G113-K118 WeakPolarHBondContact O-CA 3.43Å; A115-K118 WeakPolarHBondContact O-CA 3.1Å; A115-K118 WeakPolarHBondContact O-CG 3.42Å; A115-K118 PolarHBondContact O-N 3.48Å; E116-K118 WeakPolarHBondContact OE1-CD 3.08Å; E116-K118 VanDerWaalsContact OE1-CE 3.24Å; E116-K118 WeakPolarHBondContact OE1-CE 3.17Å; E116-K118 IonicContact OE1-NZ 3.23Å; E116-K118 PolarHBondContact OE2-N 3.02Å
119G97.4Very high97.7Very high68 Ų6865.4 Ų65.470%0.70140%0.398SS*.  trans-163.2-104.5179.200000111.9G113G113-G119 PolarHBondContact O-N 3.38Å
120F98.4Very high97.7Very high76 Ų7660.8 Ų60.833%0.33337%0.366SS..  trans-55.5141.6169173.6-101.8000110.7L32 G113 I123 Y165L32-F120 HydrophobicContact CD2-CE1 4.01Å; L32-F120 HydrophobicContact CD2-CE2 4.48Å; L32-F120 HydrophobicContact CD2-CZ 3.95Å; G113-F120 CarbonylContact C-O 3.59Å; G113-F120 VanDerWaalsContact CA-O 3.27Å; G113-F120 WeakPolarHBondContact CA-O 3.49Å; F120-I123 HydrophobicContact CE2-CG2 4.48Å; F120-I123 HydrophobicContact CZ-CG2 4.15Å; F120-Y165 HydrophobicContact CD1-CD1 4.09Å; F120-Y165 HydrophobicContact CD1-CE1 4.4Å; F120-Y165 AromaticContact CE1-CD1 3.8Å; F120-Y165 HydrophobicContact CE1-CD1 3.8Å; F120-Y165 HydrophobicContact CE1-CE1 4.45Å
121G98.4Very high97.6Very high23 Ų2363.9 Ų63.924%0.23738%0.378CS..  trans-104.2-69.8178.300000111.9N114N114-G121 PolarHBondContact ND2-O 3.46Å; N114-G121 PolarHBondContact OD1-O 3.2Å
122H98.8Very high97.6Very high74 Ų7461.8 Ų61.834%0.34338%0.377SS..EExtended strand (participates in β ladder)trans-163165-173.950.3-96.7000110.9F158 W166 E168H122-F158 HydrophobicContact CB-CE1 4.32Å; H122-F158 AromaticContact CE1-CE1 3.81Å; H122-F158 AromaticContact CG-CE1 3.75Å; H122-F158 AromaticContact ND1-CE1 3.56Å; H122-W166 WeakPolarHBondContact CA-O 3.38Å; H122-W166 HydrophobicContact CB-CB 3.77Å; H122-W166 WeakPolarHBondContact CB-O 3.23Å; H122-E168 IonicContact CD2-OE2 3.36Å; H122-E168 IonicContact CE1-OE2 2.63Å; H122-E168 IonicContact NE2-OE2 3.76Å; H122-E168 PolarHBondContact NE2-OE2 3.2Å; H122-E168 VanDerWaalsContact NE2-OE2 3.16Å
123I98.8Very high97.6Very high20 Ų2061.3 Ų61.310%0.10338%0.377CS..EExtended strand (participates in β ladder)trans-92.9161.7156.556169.9000109.4T30 Y44 I94 F120 W166 I167 E168T30-I123 HydrophobicContact CG2-CG2 4.04Å; Y44-I123 HydrophobicContact CE1-CD1 4.16Å; I94-I123 HydrophobicContact CD1-CD1 3.45Å; I94-I123 VanDerWaalsContact CD1-CD1 3.45Å; F120-I123 HydrophobicContact CE2-CG2 4.48Å; F120-I123 HydrophobicContact CZ-CG2 4.15Å; I123-W166 PolarHBondContact N-O 2.84Å; I123-I167 HydrophobicContact CD1-CD1 4.14Å; I123-I167 HydrophobicContact CD1-CG1 4.01Å; I123-I167 HydrophobicContact CD1-CG2 4.43Å; I123-I167 HydrophobicContact CG1-CB 4.3Å; I123-I167 HydrophobicContact CG1-CG1 3.82Å; I123-I167 HydrophobicContact CG1-CG2 4.15Å; I123-I167 CarbonylContact O-C 3.59Å; I123-I167 WeakPolarHBondContact O-CA 3.37Å; I123-E168 PolarHBondContact O-N 3.46Å
124G98.6Very high97.6Very high46 Ų4661.1 Ų61.147%0.47437%0.374SS..EExtended strand (participates in β ladder)trans-124.5136.8178.900000112.2
125I98.7Very high97.7Very high17 Ų1765.1 Ų65.19%0.08739%0.389CS..EExtended strand (participates in β ladder)trans-120.3115.5177.8-53.7-64.1000108.7M48 M50 Y70 V127 I167 E168 I169 L170M48-I125 HydrophobicContact CE-CB 4.36Å; M48-I125 HydrophobicContact CE-CG1 3.91Å; M48-I125 HydrophobicContact CE-CG2 4.34Å; M50-I125 HydrophobicContact CE-CD1 3.71Å; Y70-I125 HydrophobicContact CE2-CD1 4Å; Y70-I125 HydrophobicContact CE2-CG2 4.31Å; Y70-I125 WeakPolarHBondContact OH-CG2 3.24Å; I125-V127 HydrophobicContact CG2-CG1 4.2Å; I125-I167 HydrophobicContact CB-CG2 4.5Å; I125-I167 HydrophobicContact CG1-CG2 3.66Å; I125-E168 PolarHBondContact N-O 3.04Å; I125-I169 HydrophobicContact CB-CD1 4.17Å; I125-L170 PolarHBondContact O-N 3.19Å
126A98.4Very high97.7Very high66 Ų6665.4 Ų65.455%0.54539%0.385SS..EExtended strand (participates in β ladder)trans-77.6129.1173.200000110.1L170 P172A126-L170 CarbonylContact C-O 3.53Å; A126-L170 VanDerWaalsContact CA-O 3.29Å; A126-L170 WeakPolarHBondContact CA-O 3.27Å; A126-L170 HydrophobicContact CB-CD1 4.06Å; A126-P172 HydrophobicContact CB-CG 3.84Å
127V98Very high97.9Very high22 Ų2259.3 Ų59.313%0.13336%0.357CS..  trans-127.2153177.5-61.80000110.6I125 D129 V130 A133 I169 L170 S171I125-V127 HydrophobicContact CG2-CG1 4.2Å; V127-D129 VanDerWaalsContact C-N 3.34Å; V127-D129 PolarHBondContact O-N 3.11Å; V127-V130 HydrophobicContact CG2-CB 4.46Å; V127-V130 HydrophobicContact CG2-CG2 3.87Å; V127-A133 HydrophobicContact CG1-CB 4.39Å; V127-A133 HydrophobicContact CG2-CB 4.27Å; V127-I169 HydrophobicContact CG1-CG2 4.19Å; V127-I169 HydrophobicContact CG2-CG2 3.66Å; V127-L170 PolarHBondContact N-O 3.14Å; V127-S171 WeakPolarHBondContact O-CA 3.37Å; V127-S171 WeakPolarHBondContact O-CB 3.12Å; V127-S171 PolarHBondContact O-OG 3.32Å
128P97.1Very high97.9Very high125 Ų12558.7 Ų58.781%0.81235%0.345SS*.SBendtrans-61.1-43.3175.2-23.834.6000112.4S171P128-S171 PolarHBondContact O-OG 3.15Å
129D96.9Very high98Very high79 Ų7958.4 Ų58.442%0.42235%0.346SS..  trans-137.4114-177.5-177.4-16.4000110.5V127 Y131 A132 A133V127-D129 VanDerWaalsContact C-N 3.34Å; V127-D129 PolarHBondContact O-N 3.11Å; D129-Y131 PolarHBondContact OD1-N 3.23Å; D129-A132 HydrophobicContact CB-CB 3.93Å; D129-A132 PolarHBondContact OD1-N 3.24Å; D129-A132 VanDerWaalsContact OD1-N 3.14Å; D129-A133 WeakPolarHBondContact O-CB 3.34Å; D129-A133 PolarHBondContact O-N 3.49Å; D129-A133 VanDerWaalsContact O-N 3.14Å
130V97.9Very high98Very high5 Ų559.4 Ų59.43%0.0333%0.331CS..Hα-helixtrans-66.4-37.8-179.41750000111.6V127 C134 P148 A157 I169V127-V130 HydrophobicContact CG2-CB 4.46Å; V127-V130 HydrophobicContact CG2-CG2 3.87Å; V130-C134 VanDerWaalsContact O-CB 3.3Å; V130-C134 WeakPolarHBondContact O-CB 3.32Å; V130-C134 PolarHBondContact O-N 3.44Å; V130-C134 PolarHBondContact O-SG 3.44Å; V130-P148 HydrophobicContact CG1-CB 4.22Å; V130-P148 HydrophobicContact CG1-CG 4.02Å; V130-A157 HydrophobicContact CG1-CB 4.28Å; V130-I169 HydrophobicContact CG1-CG2 4.27Å; V130-I169 HydrophobicContact CG2-CG2 4.45Å
131Y96.9Very high98Very high108 Ų10858.7 Ų58.742%0.42435%0.345SS..Hα-helixtrans-72.4-44-177-61.9-85.5000111D129 A133 C134 K135 P148 D149 G155D129-Y131 PolarHBondContact OD1-N 3.23Å; Y131-A133 VanDerWaalsContact C-N 3.35Å; Y131-A133 PolarHBondContact O-N 2.78Å; Y131-C134 PolarHBondContact O-N 3.4Å; Y131-K135 PolarHBondContact O-N 2.83Å; Y131-P148 HydrophobicContact CD1-CB 3.77Å; Y131-P148 HydrophobicContact CD1-CG 4.22Å; Y131-P148 HydrophobicContact CE1-CB 3.55Å; Y131-P148 HydrophobicContact CE1-CG 4.47Å; Y131-D149 PolarHBondContact OH-OD1 3.13Å; Y131-G155 WeakPolarHBondContact OH-CA 3.27Å; Y131-G155 PolarHBondContact OH-N 2.85Å
132A97.9Very high98Very high51 Ų5158.4 Ų58.442%0.42134%0.339SS..Hα-helixtrans-60.7-44.8175.500000111.4D129 K135 V136D129-A132 HydrophobicContact CB-CB 3.93Å; D129-A132 PolarHBondContact OD1-N 3.24Å; D129-A132 VanDerWaalsContact OD1-N 3.14Å; A132-K135 PolarHBondContact O-N 3.13Å; A132-V136 PolarHBondContact O-N 3.26Å
133A98.2Very high98Very high18 Ų1858.8 Ų58.815%0.14935%0.346CS..Hα-helixtrans-61.1-47.8175.400000111.8V127 D129 Y131 K135 V136 F137 I169V127-A133 HydrophobicContact CG1-CB 4.39Å; V127-A133 HydrophobicContact CG2-CB 4.27Å; D129-A133 WeakPolarHBondContact O-CB 3.34Å; D129-A133 PolarHBondContact O-N 3.49Å; D129-A133 VanDerWaalsContact O-N 3.14Å; Y131-A133 VanDerWaalsContact C-N 3.35Å; Y131-A133 PolarHBondContact O-N 2.78Å; A133-K135 VanDerWaalsContact C-N 3.32Å; A133-K135 PolarHBondContact O-N 3.42Å; A133-V136 WeakPolarHBondContact O-CB 3.48Å; A133-V136 PolarHBondContact O-N 3.15Å; A133-V136 VanDerWaalsContact O-N 3.13Å; A133-F137 HydrophobicContact CB-CE2 3.95Å; A133-F137 HydrophobicContact CB-CZ 4.12Å; A133-F137 WeakPolarHBondContact O-CD2 3.31Å; A133-F137 VanDerWaalsContact O-CG 3.24Å; A133-F137 WeakPolarHBondContact O-CG 3.36Å; A133-F137 PolarHBondContact O-N 2.83Å; A133-I169 HydrophobicContact CB-CG2 4.46Å
134C98.2Very high98Very high4 Ų459.6 Ų59.63%0.02735%0.349CS..Hα-helixtrans-64.5-34.6-178.7-69.30000112.9V130 Y131 V136 F137 E138 F144 P148 A157V130-C134 VanDerWaalsContact O-CB 3.3Å; V130-C134 WeakPolarHBondContact O-CB 3.32Å; V130-C134 PolarHBondContact O-N 3.44Å; V130-C134 PolarHBondContact O-SG 3.44Å; Y131-C134 PolarHBondContact O-N 3.4Å; C134-V136 VanDerWaalsContact C-N 3.33Å; C134-V136 PolarHBondContact O-N 3.38Å; C134-F137 PolarHBondContact O-N 2.83Å; C134-E138 WeakPolarHBondContact O-CG 3.46Å; C134-E138 PolarHBondContact O-N 3.38Å; C134-F144 HydrophobicContact CB-CE1 3.94Å; C134-F144 HydrophobicContact CB-CZ 3.84Å; C134-P148 HydrophobicContact CB-CG 3.75Å; C134-P148 VanDerWaalsContact SG-CG 3.53Å; C134-A157 VanDerWaalsContact SG-CB 3.56Å
135K98.2Very high97.9Very high128 Ų12860 Ų6056%0.55734%0.342SS*.Hα-helixtrans-59.1-45.4172.9-175.9-177.8174.9-171.80111.4Y131 A132 A133 F137 E138 E139Y131-K135 PolarHBondContact O-N 2.83Å; A132-K135 PolarHBondContact O-N 3.13Å; A133-K135 VanDerWaalsContact C-N 3.32Å; A133-K135 PolarHBondContact O-N 3.42Å; K135-F137 VanDerWaalsContact C-N 3.31Å; K135-F137 PolarHBondContact O-N 2.93Å; K135-E138 PolarHBondContact O-N 2.77Å; K135-E139 WeakPolarHBondContact CE-OE1 3.25Å; K135-E139 WeakPolarHBondContact O-CG 3.41Å; K135-E139 PolarHBondContact O-N 2.81Å
136V97.6Very high97.8Very high60 Ų6060.7 Ų60.736%0.36435%0.345SS..Hα-helixtrans-63-39.1176175.60000111.2A132 A133 C134 E139 K140A132-V136 PolarHBondContact O-N 3.26Å; A133-V136 WeakPolarHBondContact O-CB 3.48Å; A133-V136 PolarHBondContact O-N 3.15Å; A133-V136 VanDerWaalsContact O-N 3.13Å; C134-V136 VanDerWaalsContact C-N 3.33Å; C134-V136 PolarHBondContact O-N 3.38Å; V136-E139 PolarHBondContact O-N 3.16Å; V136-K140 HydrophobicContact CG1-CD 3.99Å; V136-K140 WeakPolarHBondContact O-CB 3.44Å; V136-K140 VanDerWaalsContact O-CG 3.28Å; V136-K140 WeakPolarHBondContact O-CG 3.5Å; V136-K140 PolarHBondContact O-N 2.83Å
137F98.4Very high97.8Very high13 Ų1361.9 Ų61.96%0.05734%0.338CS..Hα-helixtrans-65.2-42.5177-58.9-27.7000112.1I47 M48 A133 C134 K135 K140 G141 V142 F144 I159 I169I47-F137 HydrophobicContact CG2-CD1 3.78Å; I47-F137 HydrophobicContact CG2-CE1 4.04Å; M48-F137 HydrophobicContact CE-CZ 4.26Å; M48-F137 HydrophobicContact SD-CE1 3.99Å; M48-F137 HydrophobicContact SD-CZ 4.01Å; A133-F137 HydrophobicContact CB-CE2 3.95Å; A133-F137 HydrophobicContact CB-CZ 4.12Å; A133-F137 WeakPolarHBondContact O-CD2 3.31Å; A133-F137 VanDerWaalsContact O-CG 3.24Å; A133-F137 WeakPolarHBondContact O-CG 3.36Å; A133-F137 PolarHBondContact O-N 2.83Å; C134-F137 PolarHBondContact O-N 2.83Å; K135-F137 VanDerWaalsContact C-N 3.31Å; K135-F137 PolarHBondContact O-N 2.93Å; F137-K140 CarbonylContact O-C 3.59Å; F137-K140 PolarHBondContact O-N 2.94Å; F137-G141 PolarHBondContact O-N 3.13Å; F137-V142 HydrophobicContact CB-CB 3.89Å; F137-V142 HydrophobicContact CB-CG1 4.32Å; F137-V142 HydrophobicContact CB-CG2 3.95Å; F137-V142 WeakPolarHBondContact O-CB 3.45Å; F137-V142 WeakPolarHBondContact O-CG2 3.36Å; F137-V142 PolarHBondContact O-N 3.09Å; F137-F144 HydrophobicContact CB-CE2 4.02Å; F137-F144 HydrophobicContact CB-CZ 3.83Å; F137-F144 HydrophobicContact CD2-CZ 4.42Å; F137-I159 HydrophobicContact CD2-CD1 4.21Å; F137-I159 HydrophobicContact CD2-CG2 4.21Å; F137-I159 HydrophobicContact CE2-CD1 4.18Å; F137-I169 HydrophobicContact CE2-CD1 3.91Å; F137-I169 HydrophobicContact CE2-CG1 3.95Å; F137-I169 HydrophobicContact CE2-CG2 4.32Å; F137-I169 HydrophobicContact CZ-CD1 4.37Å
138E97.4Very high97.6Very high89 Ų8961.3 Ų61.342%0.41634%0.335SS..Hα-helixtrans-61-47174.1-72.5-176.5155.700111.8C134 K135 K140 G141 F144 K147C134-E138 WeakPolarHBondContact O-CG 3.46Å; C134-E138 PolarHBondContact O-N 3.38Å; K135-E138 PolarHBondContact O-N 2.77Å; E138-K140 PolarHBondContact O-N 3.22Å; E138-G141 PolarHBondContact O-N 3.38Å; E138-F144 HydrophobicContact CG-CD2 4.38Å; E138-F144 HydrophobicContact CG-CE2 3.59Å; E138-F144 HydrophobicContact CG-CZ 4.03Å; E138-K147 WeakPolarHBondContact OE1-CD 3.3Å; E138-K147 WeakPolarHBondContact OE1-CE 3.41Å; E138-K147 IonicContact OE1-NZ 3.59Å; E138-K147 PolarHBondContact OE1-NZ 3.01Å
139E98Very high97.4Very high135 Ų13559.5 Ų59.563%0.63132%0.318SS*.Hα-helixtrans-60.4-29.3176.9-72.8171.8-177.700112.6K135 V136 G141K135-E139 WeakPolarHBondContact CE-OE1 3.25Å; K135-E139 WeakPolarHBondContact O-CG 3.41Å; K135-E139 PolarHBondContact O-N 2.81Å; V136-E139 PolarHBondContact O-N 3.16Å; E139-G141 VanDerWaalsContact C-N 3.35Å
140K97.5Very high97.1Very high88 Ų8859.5 Ų59.538%0.38332%0.318SS..THydrogen-bonded Turntrans-89.43.4176.7-68.5177.8-170.6-67.70113.6I47 V136 F137 E138 V142I47-K140 HydrophobicContact CB-CD 4.47Å; I47-K140 HydrophobicContact CD1-CB 4.49Å; I47-K140 HydrophobicContact CG1-CD 4.15Å; I47-K140 HydrophobicContact CG2-CD 4.21Å; V136-K140 HydrophobicContact CG1-CD 3.99Å; V136-K140 WeakPolarHBondContact O-CB 3.44Å; V136-K140 VanDerWaalsContact O-CG 3.28Å; V136-K140 WeakPolarHBondContact O-CG 3.5Å; V136-K140 PolarHBondContact O-N 2.83Å; F137-K140 CarbonylContact O-C 3.59Å; F137-K140 PolarHBondContact O-N 2.94Å; E138-K140 PolarHBondContact O-N 3.22Å; K140-V142 HydrophobicContact CB-CG2 4.4Å
141G97.5Very high96.6Very high62 Ų6262 Ų6264%0.63934%0.344SS*.THydrogen-bonded Turntrans71.127.1177.800000114.3F137 E138 E139F137-G141 PolarHBondContact O-N 3.13Å; E138-G141 PolarHBondContact O-N 3.38Å; E139-G141 VanDerWaalsContact C-N 3.35Å
142V98.4Very high95.9Very high16 Ų1666.4 Ų66.410%0.09737%0.366CS..PPolyproline II helixtrans-70.1138.3177.1175.70000110.5F43 I47 F137 K140 F144 I159F43-V142 HydrophobicContact CE2-CG1 4.24Å; F43-V142 HydrophobicContact CE2-CG2 4.38Å; I47-V142 HydrophobicContact CD1-CG2 3.91Å; I47-V142 HydrophobicContact CG2-CG2 3.72Å; F137-V142 HydrophobicContact CB-CB 3.89Å; F137-V142 HydrophobicContact CB-CG1 4.32Å; F137-V142 HydrophobicContact CB-CG2 3.95Å; F137-V142 WeakPolarHBondContact O-CB 3.45Å; F137-V142 WeakPolarHBondContact O-CG2 3.36Å; F137-V142 PolarHBondContact O-N 3.09Å; K140-V142 HydrophobicContact CB-CG2 4.4Å; V142-F144 WeakPolarHBondContact O-CD2 3.41Å; V142-I159 HydrophobicContact CG1-CB 3.77Å; V142-I159 HydrophobicContact CG1-CD1 4.08Å; V142-I159 HydrophobicContact CG1-CG1 4.42Å; V142-I159 HydrophobicContact CG1-CG2 3.98Å
143T98.5Very high95.2Very high82 Ų8268 Ų6850%0.50337%0.366SS..PPolyproline II helixtrans-75.4128.4175.8-56.20000111.2I159 Q160T143-I159 CarbonylContact O-C 3.53Å; T143-I159 VanDerWaalsContact O-CA 3.31Å; T143-I159 WeakPolarHBondContact O-CA 3.28Å; T143-Q160 HydrophobicContact CG2-CG 4.43Å; T143-Q160 VanDerWaalsContact CG2-OE1 3.27Å; T143-Q160 PolarHBondContact O-N 3.07Å
144F98.6Very high94.9Very high38 Ų3872.3 Ų72.317%0.16738%0.381CS..EExtended strand (participates in β ladder)trans-100.2132.5174-77.9-100.4000111.1C134 F137 E138 V142 K147 A157 I159C134-F144 HydrophobicContact CB-CE1 3.94Å; C134-F144 HydrophobicContact CB-CZ 3.84Å; F137-F144 HydrophobicContact CB-CE2 4.02Å; F137-F144 HydrophobicContact CB-CZ 3.83Å; F137-F144 HydrophobicContact CD2-CZ 4.42Å; E138-F144 HydrophobicContact CG-CD2 4.38Å; E138-F144 HydrophobicContact CG-CE2 3.59Å; E138-F144 HydrophobicContact CG-CZ 4.03Å; V142-F144 WeakPolarHBondContact O-CD2 3.41Å; F144-K147 HydrophobicContact CB-CG 4.16Å; F144-K147 HydrophobicContact CD1-CG 4.03Å; F144-K147 HydrophobicContact CG-CG 4.1Å; F144-A157 HydrophobicContact CE1-CB 4.32Å; F144-I159 HydrophobicContact CD1-CG2 3.71Å; F144-I159 HydrophobicContact CD2-CG2 4.41Å; F144-I159 HydrophobicContact CE1-CG2 3.59Å; F144-I159 HydrophobicContact CE2-CG2 4.29Å; F144-I159 HydrophobicContact CG-CG2 4.15Å; F144-I159 HydrophobicContact CZ-CG2 3.91Å
145V97.9Very high94.5Very high54 Ų5472.1 Ų72.133%0.32738%0.38SS..EExtended strand (participates in β ladder)trans-80.1-38.9162.6179.70000109.7F158 Q160 W166V145-F158 HydrophobicContact CB-CB 3.8Å; V145-F158 HydrophobicContact CG1-CB 4.34Å; V145-F158 HydrophobicContact CG2-CB 4.42Å; V145-F158 PolarHBondContact N-O 3.4Å; V145-Q160 HydrophobicContact CG2-CG 3.42Å; V145-Q160 VanDerWaalsContact CG2-CG 3.42Å; V145-W166 HydrophobicContact CB-CD2 4.4Å; V145-W166 HydrophobicContact CB-CZ2 4.39Å; V145-W166 HydrophobicContact CG1-CD2 3.93Å; V145-W166 HydrophobicContact CG1-CE3 3.97Å; V145-W166 HydrophobicContact CG1-CH2 3.38Å; V145-W166 HydrophobicContact CG1-CZ2 3.31Å; V145-W166 HydrophobicContact CG1-CZ3 3.71Å; V145-W166 HydrophobicContact CG2-CD2 3.87Å; V145-W166 HydrophobicContact CG2-CG 3.97Å; V145-W166 HydrophobicContact CG2-CZ2 4.18Å
146K97.1Very high94.4Very high31 Ų3166.3 Ų66.314%0.13536%0.355CS..EExtended strand (participates in β ladder)trans-150.5123-179-177-159.6173.8-64.30109.5P148 D150 M153 L156 A157 F158K146-P148 PolarHBondContact NZ-O 2.77Å; K146-D150 WeakPolarHBondContact CE-O 3.3Å; K146-D150 HydrophobicContact CG-CB 3.91Å; K146-D150 PolarHBondContact NZ-O 2.75Å; K146-M153 WeakPolarHBondContact CE-O 3.46Å; K146-M153 PolarHBondContact NZ-O 3.34Å; K146-L156 PolarHBondContact NZ-O 3.06Å; K146-A157 WeakPolarHBondContact O-CA 3.33Å; K146-A157 WeakPolarHBondContact O-CB 3.47Å; K146-F158 HydrophobicContact CB-CB 4.22Å; K146-F158 HydrophobicContact CB-CD2 4.35Å; K146-F158 HydrophobicContact CD-CD2 4.2Å; K146-F158 PolarHBondContact N-O 3.47Å; K146-F158 VanDerWaalsContact N-O 3.09Å; K146-F158 PolarHBondContact O-N 3.37Å
147K97Very high94.5Very high91 Ų9163.4 Ų63.440%0.39634%0.338SS..  trans-75.4162.3171.7-62.4-167.2176.7-1630111.7E138 F144 D149 D150E138-K147 WeakPolarHBondContact OE1-CD 3.3Å; E138-K147 WeakPolarHBondContact OE1-CE 3.41Å; E138-K147 IonicContact OE1-NZ 3.59Å; E138-K147 PolarHBondContact OE1-NZ 3.01Å; F144-K147 HydrophobicContact CB-CG 4.16Å; F144-K147 HydrophobicContact CD1-CG 4.03Å; F144-K147 HydrophobicContact CG-CG 4.1Å; K147-D149 PolarHBondContact O-N 2.94Å; K147-D149 VanDerWaalsContact O-N 3.07Å; K147-D150 VanDerWaalsContact CB-OD2 3.26Å; K147-D150 WeakPolarHBondContact CB-OD2 3.27Å; K147-D150 PolarHBondContact N-OD2 2.73Å; K147-D150 PolarHBondContact O-N 2.6Å
148P94.4Very high94.5Very high11 Ų1164 Ų647%0.07134%0.34CS..THydrogen-bonded Turntrans-50.1-39-177.5-29.936000114V130 Y131 C134 K146 K154 G155 L156 A157V130-P148 HydrophobicContact CG1-CB 4.22Å; V130-P148 HydrophobicContact CG1-CG 4.02Å; Y131-P148 HydrophobicContact CD1-CB 3.77Å; Y131-P148 HydrophobicContact CD1-CG 4.22Å; Y131-P148 HydrophobicContact CE1-CB 3.55Å; Y131-P148 HydrophobicContact CE1-CG 4.47Å; C134-P148 HydrophobicContact CB-CG 3.75Å; C134-P148 VanDerWaalsContact SG-CG 3.53Å; K146-P148 PolarHBondContact NZ-O 2.77Å; P148-K154 CarbonylContact O-C 3.53Å; P148-K154 WeakPolarHBondContact O-CA 3.44Å; P148-G155 PolarHBondContact O-N 3.17Å; P148-L156 WeakPolarHBondContact CA-O 3.43Å; P148-A157 HydrophobicContact CG-CB 4.06Å
149D93.3Very high94.5Very high86 Ų8659.7 Ų59.746%0.4632%0.32SS..THydrogen-bonded Turntrans-99.55.2-176.9-70.5-39000114.8Y131 K147 K154Y131-D149 PolarHBondContact OH-OD1 3.13Å; K147-D149 PolarHBondContact O-N 2.94Å; K147-D149 VanDerWaalsContact O-N 3.07Å; D149-K154 HydrophobicContact CB-CD 4.36Å; D149-K154 PolarHBondContact O-NZ 3.47Å
150D90.5Very high94.6Very high79 Ų7955.7 Ų55.742%0.42230%0.301SS..SBendtrans-77.3147.2175.8-67.3-22.1000111.3K146 K147K146-D150 WeakPolarHBondContact CE-O 3.3Å; K146-D150 HydrophobicContact CG-CB 3.91Å; K146-D150 PolarHBondContact NZ-O 2.75Å; K147-D150 VanDerWaalsContact CB-OD2 3.26Å; K147-D150 WeakPolarHBondContact CB-OD2 3.27Å; K147-D150 PolarHBondContact N-OD2 2.73Å; K147-D150 PolarHBondContact O-N 2.6Å
151G86.2Confident94.6Very high57 Ų5752 Ų5259%0.58829%0.285SS*.SBendtrans66.7-157.6176.800000114.6K154G151-K154 WeakPolarHBondContact O-CE 3.43Å; G151-K154 PolarHBondContact O-NZ 3.1Å
152K82.1Confident94.7Very high202 Ų20252 Ų5288%0.87827%0.274SS*.SBendtrans-84.1-33.9-173.8-65.7-175.4-179.9-179.10113.8K154K152-K154 PolarHBondContact O-N 3.08Å
153M85Confident94.7Very high85 Ų8552.3 Ų52.342%0.41928%0.275SS..SBendtrans-88.598.9-179.6-68.6-172.9-61.900109.3K146 L156 V178K146-M153 WeakPolarHBondContact CE-O 3.46Å; K146-M153 PolarHBondContact NZ-O 3.34Å; M153-L156 HydrophobicContact CE-CD2 4.25Å; M153-V178 HydrophobicContact CB-CG1 3.92Å; M153-V178 HydrophobicContact CG-CG1 4.02Å; M153-V178 HydrophobicContact SD-CG1 4.02Å
154K90.2Very high94.7Very high107 Ų10749 Ų4947%0.46526%0.258SS..THydrogen-bonded Turntrans-81.8149.6177.1-54.4-57.6-172.4-165.50111P148 D149 G151 K152 L156 V178P148-K154 CarbonylContact O-C 3.53Å; P148-K154 WeakPolarHBondContact O-CA 3.44Å; D149-K154 HydrophobicContact CB-CD 4.36Å; D149-K154 PolarHBondContact O-NZ 3.47Å; G151-K154 WeakPolarHBondContact O-CE 3.43Å; G151-K154 PolarHBondContact O-NZ 3.1Å; K152-K154 PolarHBondContact O-N 3.08Å; K154-L156 VanDerWaalsContact C-N 3.34Å; K154-V178 WeakPolarHBondContact O-CG2 3.33Å
155G91.7Very high94.7Very high1 Ų148.1 Ų48.11%0.0125%0.254CS..THydrogen-bonded Turntrans73.424.4179.900000114.4Y131 P148Y131-G155 WeakPolarHBondContact OH-CA 3.27Å; Y131-G155 PolarHBondContact OH-N 2.85Å; P148-G155 PolarHBondContact O-N 3.17Å
156L95.8Very high94.8Very high5 Ų548.9 Ų48.93%0.02625%0.251CS..  trans-138135175.3-175.376000109.3K146 P148 M153 K154 F158 E168 I169 L170 M175K146-L156 PolarHBondContact NZ-O 3.06Å; P148-L156 WeakPolarHBondContact CA-O 3.43Å; M153-L156 HydrophobicContact CE-CD2 4.25Å; K154-L156 VanDerWaalsContact C-N 3.34Å; L156-F158 HydrophobicContact CD2-CE2 4.03Å; L156-E168 HydrophobicContact CD1-CG 3.86Å; L156-E168 VanDerWaalsContact CD1-OE1 3.25Å; L156-E168 WeakPolarHBondContact CD1-OE1 3.33Å; L156-E168 HydrophobicContact CG-CG 4.43Å; L156-I169 WeakPolarHBondContact CD1-O 3.48Å; L156-L170 HydrophobicContact CD1-CB 3.59Å; L156-M175 HydrophobicContact CD1-SD 4.23Å
157A98Very high94.8Very high0 Ų047.4 Ų47.40%024%0.244CC..EExtended strand (participates in β ladder)trans-128.6160.2179.700000112.8V130 C134 F144 K146 P148 I169V130-A157 HydrophobicContact CG1-CB 4.28Å; C134-A157 VanDerWaalsContact SG-CB 3.56Å; F144-A157 HydrophobicContact CE1-CB 4.32Å; K146-A157 WeakPolarHBondContact O-CA 3.33Å; K146-A157 WeakPolarHBondContact O-CB 3.47Å; P148-A157 HydrophobicContact CG-CB 4.06Å; A157-I169 HydrophobicContact CB-CB 4.3Å; A157-I169 PolarHBondContact N-O 2.9Å; A157-I169 VanDerWaalsContact N-O 3.14Å; A157-I169 PolarHBondContact O-N 3.1Å
158F98.6Very high94.9Very high24 Ų2444.4 Ų44.411%0.10523%0.232CC..EExtended strand (participates in β ladder)trans-129.7126.6169.1-75.6-91000109.3H122 V145 K146 L156 W166 I167 E168H122-F158 HydrophobicContact CB-CE1 4.32Å; H122-F158 AromaticContact CE1-CE1 3.81Å; H122-F158 AromaticContact CG-CE1 3.75Å; H122-F158 AromaticContact ND1-CE1 3.56Å; V145-F158 HydrophobicContact CB-CB 3.8Å; V145-F158 HydrophobicContact CG1-CB 4.34Å; V145-F158 HydrophobicContact CG2-CB 4.42Å; V145-F158 PolarHBondContact N-O 3.4Å; K146-F158 HydrophobicContact CB-CB 4.22Å; K146-F158 HydrophobicContact CB-CD2 4.35Å; K146-F158 HydrophobicContact CD-CD2 4.2Å; K146-F158 PolarHBondContact N-O 3.47Å; K146-F158 VanDerWaalsContact N-O 3.09Å; K146-F158 PolarHBondContact O-N 3.37Å; L156-F158 HydrophobicContact CD2-CE2 4.03Å; F158-W166 HydrophobicContact CD1-CB 4.39Å; F158-W166 HydrophobicContact CD1-CE3 4.11Å; F158-W166 HydrophobicContact CG-CE3 4.49Å; F158-I167 WeakPolarHBondContact CA-O 3.36Å; F158-E168 HydrophobicContact CD1-CB 4.03Å; F158-E168 HydrophobicContact CD1-CG 4.48Å; F158-E168 HydrophobicContact CE1-CB 3.5Å; F158-E168 VanDerWaalsContact CE1-CB 3.5Å; F158-E168 HydrophobicContact CE1-CG 3.83Å; F158-E168 HydrophobicContact CE2-CG 4.19Å; F158-E168 HydrophobicContact CZ-CB 3.89Å; F158-E168 HydrophobicContact CZ-CG 3.65Å; F158-E168 WeakPolarHBondContact CZ-OE2 3.45Å
159I98.8Very high95.1Very high0 Ų043.9 Ų43.90%023%0.228CC..EExtended strand (participates in β ladder)trans-112.5169.2173.665175.7000110.4F43 M48 F137 V142 T143 F144 W166 I167 I169F43-I159 HydrophobicContact CZ-CD1 4.08Å; M48-I159 HydrophobicContact CE-CD1 4.28Å; M48-I159 HydrophobicContact SD-CD1 3.84Å; F137-I159 HydrophobicContact CD2-CD1 4.21Å; F137-I159 HydrophobicContact CD2-CG2 4.21Å; F137-I159 HydrophobicContact CE2-CD1 4.18Å; V142-I159 HydrophobicContact CG1-CB 3.77Å; V142-I159 HydrophobicContact CG1-CD1 4.08Å; V142-I159 HydrophobicContact CG1-CG1 4.42Å; V142-I159 HydrophobicContact CG1-CG2 3.98Å; T143-I159 CarbonylContact O-C 3.53Å; T143-I159 VanDerWaalsContact O-CA 3.31Å; T143-I159 WeakPolarHBondContact O-CA 3.28Å; F144-I159 HydrophobicContact CD1-CG2 3.71Å; F144-I159 HydrophobicContact CD2-CG2 4.41Å; F144-I159 HydrophobicContact CE1-CG2 3.59Å; F144-I159 HydrophobicContact CE2-CG2 4.29Å; F144-I159 HydrophobicContact CG-CG2 4.15Å; F144-I159 HydrophobicContact CZ-CG2 3.91Å; I159-W166 WeakPolarHBondContact O-CA 3.19Å; I159-I167 HydrophobicContact CD1-CB 4.42Å; I159-I167 HydrophobicContact CG1-CB 3.79Å; I159-I167 HydrophobicContact CG1-CG2 4.4Å; I159-I167 PolarHBondContact N-O 2.87Å; I159-I167 PolarHBondContact O-N 3.28Å; I159-I169 HydrophobicContact CD1-CD1 4.06Å; I159-I169 HydrophobicContact CD1-CG1 4.36Å; I159-I169 HydrophobicContact CG1-CD1 4.36Å; I159-I169 HydrophobicContact CG1-CG1 4.34Å
160Q98.8Very high95.3Very high51 Ų5141.3 Ų41.324%0.23821%0.214CC..EExtended strand (participates in β ladder)trans-112.9142.5171.5-58.1-171.3-81.400111.6F43 T143 V145 G164 Y165F43-Q160 WeakPolarHBondContact CE2-O 3.35Å; T143-Q160 HydrophobicContact CG2-CG 4.43Å; T143-Q160 VanDerWaalsContact CG2-OE1 3.27Å; T143-Q160 PolarHBondContact O-N 3.07Å; V145-Q160 HydrophobicContact CG2-CG 3.42Å; V145-Q160 VanDerWaalsContact CG2-CG 3.42Å; Q160-G164 PolarHBondContact NE2-O 2.94Å; Q160-Y165 VanDerWaalsContact CA-O 3.31Å; Q160-Y165 WeakPolarHBondContact CA-O 2.96Å
161D98.8Very high95.6Very high9 Ų938.1 Ų38.15%0.04820%0.198CC..  trans-79.1177.6163.286.7-13.8000111.2F43 Y44 D163 G164 Y165 I167F43-D161 HydrophobicContact CD1-CB 3.97Å; F43-D161 HydrophobicContact CE1-CB 3.7Å; F43-D161 HydrophobicContact CZ-CB 4.09Å; Y44-D161 HydrophobicContact CE2-CB 4.23Å; Y44-D161 PolarHBondContact OH-OD2 2.82Å; D161-D163 PolarHBondContact O-N 2.92Å; D161-D163 PolarHBondContact OD1-N 2.88Å; D161-G164 PolarHBondContact O-N 2.88Å; D161-G164 PolarHBondContact OD1-N 2.81Å; D161-Y165 PolarHBondContact N-O 3.19Å; D161-Y165 WeakPolarHBondContact OD1-CB 3.25Å; D161-Y165 PolarHBondContact OD1-N 2.77Å; D161-I167 HydrophobicContact CB-CD1 4.17Å
162P98.7Very high96Very high62 Ų6239 Ų3940%0.40319%0.194SC..THydrogen-bonded Turntrans-60.9-24.2-178-26.737.3000115.3K39 F43 G164K39-P162 HydrophobicContact CB-CB 3.92Å; K39-P162 HydrophobicContact CB-CG 4.09Å; F43-P162 HydrophobicContact CB-CG 3.73Å; F43-P162 HydrophobicContact CD2-CG 4.36Å; F43-P162 HydrophobicContact CG-CG 4.1Å; P162-G164 VanDerWaalsContact C-N 3.35Å
163D98.8Very high96.4Very high23 Ų2336.8 Ų36.812%0.12319%0.191CC..THydrogen-bonded Turntrans-92.1-1177.2-73.9-83.9000112.1V34 K35 S40 D161 Y165V34-D163 WeakPolarHBondContact CA-OD2 3.35Å; V34-D163 WeakPolarHBondContact CB-OD2 3.39Å; V34-D163 WeakPolarHBondContact CG1-OD2 3.19Å; K35-D163 WeakPolarHBondContact CB-OD1 2.84Å; K35-D163 PolarHBondContact N-OD1 2.89Å; K35-D163 PolarHBondContact N-OD2 3.4Å; S40-D163 PolarHBondContact OG-OD2 2.87Å; D161-D163 PolarHBondContact O-N 2.92Å; D161-D163 PolarHBondContact OD1-N 2.88Å; D163-Y165 HydrophobicContact CB-CD2 3.8Å; D163-Y165 HydrophobicContact CB-CE2 3.82Å
164G98.6Very high96.5Very high13 Ų1335.3 Ų35.313%0.13419%0.185CC..  trans85.97.2177.300000114.3N112 Q160 D161 P162N112-G164 WeakPolarHBondContact CB-O 3.31Å; N112-G164 PolarHBondContact ND2-O 3.04Å; Q160-G164 PolarHBondContact NE2-O 2.94Å; D161-G164 PolarHBondContact O-N 2.88Å; D161-G164 PolarHBondContact OD1-N 2.81Å; P162-G164 VanDerWaalsContact C-N 3.35Å
165Y98.9Very high96.4Very high19 Ų1932.3 Ų32.38%0.07517%0.173CC..  trans-64.2138.3173.2-68.2-70.4000110.5L32 R33 N112 F120 Q160 D161 D163L32-Y165 HydrophobicContact CB-CD2 4.42Å; L32-Y165 HydrophobicContact CB-CE2 4.13Å; L32-Y165 HydrophobicContact CD1-CD2 4.17Å; L32-Y165 HydrophobicContact CD1-CG 4.22Å; L32-Y165 HydrophobicContact CD2-CD1 4.11Å; L32-Y165 HydrophobicContact CD2-CE1 4.04Å; L32-Y165 HydrophobicContact CD2-CE2 4.48Å; L32-Y165 HydrophobicContact CD2-CG 4.35Å; R33-Y165 VanDerWaalsContact O-CE2 3.31Å; R33-Y165 WeakPolarHBondContact O-CE2 3.47Å; R33-Y165 PolarHBondContact O-OH 3.29Å; N112-Y165 HydrophobicContact CB-CD1 3.92Å; N112-Y165 HydrophobicContact CB-CE1 4.38Å; F120-Y165 HydrophobicContact CD1-CD1 4.09Å; F120-Y165 HydrophobicContact CD1-CE1 4.4Å; F120-Y165 AromaticContact CE1-CD1 3.8Å; F120-Y165 HydrophobicContact CE1-CD1 3.8Å; F120-Y165 HydrophobicContact CE1-CE1 4.45Å; Q160-Y165 VanDerWaalsContact CA-O 3.31Å; Q160-Y165 WeakPolarHBondContact CA-O 2.96Å; D161-Y165 PolarHBondContact N-O 3.19Å; D161-Y165 WeakPolarHBondContact OD1-CB 3.25Å; D161-Y165 PolarHBondContact OD1-N 2.77Å; D163-Y165 HydrophobicContact CB-CD2 3.8Å; D163-Y165 HydrophobicContact CB-CE2 3.82Å
166W98.8Very high96.1Very high70 Ų7039.2 Ų39.227%0.26520%0.203SC..EExtended strand (participates in β ladder)trans-80.7139.8-179.2-70.218.7000110N114 H122 I123 V145 F158 I159N114-W166 HydrophobicContact CB-CD2 4.32Å; N114-W166 HydrophobicContact CB-CH2 4.34Å; N114-W166 HydrophobicContact CB-CZ2 3.99Å; H122-W166 WeakPolarHBondContact CA-O 3.38Å; H122-W166 HydrophobicContact CB-CB 3.77Å; H122-W166 WeakPolarHBondContact CB-O 3.23Å; I123-W166 PolarHBondContact N-O 2.84Å; V145-W166 HydrophobicContact CB-CD2 4.4Å; V145-W166 HydrophobicContact CB-CZ2 4.39Å; V145-W166 HydrophobicContact CG1-CD2 3.93Å; V145-W166 HydrophobicContact CG1-CE3 3.97Å; V145-W166 HydrophobicContact CG1-CH2 3.38Å; V145-W166 HydrophobicContact CG1-CZ2 3.31Å; V145-W166 HydrophobicContact CG1-CZ3 3.71Å; V145-W166 HydrophobicContact CG2-CD2 3.87Å; V145-W166 HydrophobicContact CG2-CG 3.97Å; V145-W166 HydrophobicContact CG2-CZ2 4.18Å; F158-W166 HydrophobicContact CD1-CB 4.39Å; F158-W166 HydrophobicContact CD1-CE3 4.11Å; F158-W166 HydrophobicContact CG-CE3 4.49Å; I159-W166 WeakPolarHBondContact O-CA 3.19Å
167I98.9Very high95.6Very high1 Ų143 Ų431%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-126.2116.5174.6-53.4-179.2000107.8F43 Y44 M48 I123 I125 F158 I159 D161 I169F43-I167 HydrophobicContact CE1-CD1 3.61Å; F43-I167 HydrophobicContact CZ-CD1 4.01Å; Y44-I167 HydrophobicContact CE1-CD1 3.95Å; M48-I167 HydrophobicContact CE-CG2 4.31Å; I123-I167 HydrophobicContact CD1-CD1 4.14Å; I123-I167 HydrophobicContact CD1-CG1 4.01Å; I123-I167 HydrophobicContact CD1-CG2 4.43Å; I123-I167 HydrophobicContact CG1-CB 4.3Å; I123-I167 HydrophobicContact CG1-CG1 3.82Å; I123-I167 HydrophobicContact CG1-CG2 4.15Å; I123-I167 CarbonylContact O-C 3.59Å; I123-I167 WeakPolarHBondContact O-CA 3.37Å; I125-I167 HydrophobicContact CB-CG2 4.5Å; I125-I167 HydrophobicContact CG1-CG2 3.66Å; F158-I167 WeakPolarHBondContact CA-O 3.36Å; I159-I167 HydrophobicContact CD1-CB 4.42Å; I159-I167 HydrophobicContact CG1-CB 3.79Å; I159-I167 HydrophobicContact CG1-CG2 4.4Å; I159-I167 PolarHBondContact N-O 2.87Å; I159-I167 PolarHBondContact O-N 3.28Å; D161-I167 HydrophobicContact CB-CD1 4.17Å; I167-I169 HydrophobicContact CG2-CD1 3.98Å
168E98.6Very high94.8Very high27 Ų2743.3 Ų43.313%0.12623%0.229CC..EExtended strand (participates in β ladder)trans-75.1131.8173.6-171173.815100110H122 I123 I125 L156 F158 L170H122-E168 IonicContact CD2-OE2 3.36Å; H122-E168 IonicContact CE1-OE2 2.63Å; H122-E168 IonicContact NE2-OE2 3.76Å; H122-E168 PolarHBondContact NE2-OE2 3.2Å; H122-E168 VanDerWaalsContact NE2-OE2 3.16Å; I123-E168 PolarHBondContact O-N 3.46Å; I125-E168 PolarHBondContact N-O 3.04Å; L156-E168 HydrophobicContact CD1-CG 3.86Å; L156-E168 VanDerWaalsContact CD1-OE1 3.25Å; L156-E168 WeakPolarHBondContact CD1-OE1 3.33Å; L156-E168 HydrophobicContact CG-CG 4.43Å; F158-E168 HydrophobicContact CD1-CB 4.03Å; F158-E168 HydrophobicContact CD1-CG 4.48Å; F158-E168 HydrophobicContact CE1-CB 3.5Å; F158-E168 VanDerWaalsContact CE1-CB 3.5Å; F158-E168 HydrophobicContact CE1-CG 3.83Å; F158-E168 HydrophobicContact CE2-CG 4.19Å; F158-E168 HydrophobicContact CZ-CB 3.89Å; F158-E168 HydrophobicContact CZ-CG 3.65Å; F158-E168 WeakPolarHBondContact CZ-OE2 3.45Å; E168-L170 HydrophobicContact CG-CB 4.49Å; E168-L170 HydrophobicContact CG-CD2 4.17Å; E168-L170 WeakPolarHBondContact OE1-CD2 3.43Å
169I98.6Very high94Very high0 Ų046.4 Ų46.40%025%0.25CC..EExtended strand (participates in β ladder)trans-113114.1174.2-50.5-61.1000107.9M48 I125 V127 V130 A133 F137 L156 A157 I159 I167M48-I169 HydrophobicContact CE-CD1 4.03Å; I125-I169 HydrophobicContact CB-CD1 4.17Å; V127-I169 HydrophobicContact CG1-CG2 4.19Å; V127-I169 HydrophobicContact CG2-CG2 3.66Å; V130-I169 HydrophobicContact CG1-CG2 4.27Å; V130-I169 HydrophobicContact CG2-CG2 4.45Å; A133-I169 HydrophobicContact CB-CG2 4.46Å; F137-I169 HydrophobicContact CE2-CD1 3.91Å; F137-I169 HydrophobicContact CE2-CG1 3.95Å; F137-I169 HydrophobicContact CE2-CG2 4.32Å; F137-I169 HydrophobicContact CZ-CD1 4.37Å; L156-I169 WeakPolarHBondContact CD1-O 3.48Å; A157-I169 HydrophobicContact CB-CB 4.3Å; A157-I169 PolarHBondContact N-O 2.9Å; A157-I169 VanDerWaalsContact N-O 3.14Å; A157-I169 PolarHBondContact O-N 3.1Å; I159-I169 HydrophobicContact CD1-CD1 4.06Å; I159-I169 HydrophobicContact CD1-CG1 4.36Å; I159-I169 HydrophobicContact CG1-CD1 4.36Å; I159-I169 HydrophobicContact CG1-CG1 4.34Å; I167-I169 HydrophobicContact CG2-CD1 3.98Å
170L97.3Very high92.8Very high33 Ų3346.7 Ų46.717%0.17325%0.252CS..EExtended strand (participates in β ladder)trans-135153.3-171.768.789.7000112I125 A126 V127 L156 E168 P172 M175I125-L170 PolarHBondContact O-N 3.19Å; A126-L170 CarbonylContact C-O 3.53Å; A126-L170 VanDerWaalsContact CA-O 3.29Å; A126-L170 WeakPolarHBondContact CA-O 3.27Å; A126-L170 HydrophobicContact CB-CD1 4.06Å; V127-L170 PolarHBondContact N-O 3.14Å; L156-L170 HydrophobicContact CD1-CB 3.59Å; E168-L170 HydrophobicContact CG-CB 4.49Å; E168-L170 HydrophobicContact CG-CD2 4.17Å; E168-L170 WeakPolarHBondContact OE1-CD2 3.43Å; L170-P172 HydrophobicContact CD1-CG 4.15Å; L170-M175 HydrophobicContact CB-SD 3.92Å; L170-M175 HydrophobicContact CD1-CG 4.19Å; L170-M175 HydrophobicContact CD1-SD 4.48Å
171S96.7Very high90.7Very high11 Ų1148 Ų488%0.07727%0.267CS..  trans-112117.5168.2176.10000109V127 P128 N173 N174 M175V127-S171 WeakPolarHBondContact O-CA 3.37Å; V127-S171 WeakPolarHBondContact O-CB 3.12Å; V127-S171 PolarHBondContact O-OG 3.32Å; P128-S171 PolarHBondContact O-OG 3.15Å; S171-N173 PolarHBondContact O-N 2.91Å; S171-N173 VanDerWaalsContact O-N 3.13Å; S171-N174 PolarHBondContact O-N 2.88Å; S171-M175 WeakPolarHBondContact O-CG 3.44Å; S171-M175 PolarHBondContact O-N 2.9Å
172P94.3Very high88.3Confident77 Ų7756.6 Ų56.650%0.530%0.303SS..G310 helixtrans-54-36.9-177.4-27.535.2000112.9A126 L170 N174 M175A126-P172 HydrophobicContact CB-CG 3.84Å; L170-P172 HydrophobicContact CD1-CG 4.15Å; P172-N174 PolarHBondContact O-N 2.84Å; P172-M175 PolarHBondContact O-N 3.15Å
173N91Very high85.9Confident155 Ų15561.2 Ų61.283%0.82931%0.313SS*.G310 helixtrans-67.4-20.9-179.6-65.7-23.6000113.4S171S171-N173 PolarHBondContact O-N 2.91Å; S171-N173 VanDerWaalsContact O-N 3.13Å
174N87.3Confident83.2Confident53 Ų5366.3 Ų66.328%0.28334%0.336SS..G310 helixtrans-101-9.8179.7-165.737.6000113.1S171 P172 F176 T177 V178S171-N174 PolarHBondContact O-N 2.88Å; P172-N174 PolarHBondContact O-N 2.84Å; N174-F176 VanDerWaalsContact C-N 3.28Å; N174-F176 PolarHBondContact O-N 3.26Å; N174-T177 WeakPolarHBondContact O-CB 3.37Å; N174-T177 PolarHBondContact O-N 3.06Å; N174-T177 VanDerWaalsContact O-N 3.12Å; N174-V178 PolarHBondContact O-N 3.01Å
175M87.8Confident80.4Confident44 Ų4470.6 Ų70.622%0.21736%0.36CS..Hα-helixtrans-64.7-29.1-172.1-73.6-51.3-67.900113.9L156 L170 S171 P172 T177 V178 T179L156-M175 HydrophobicContact CD1-SD 4.23Å; L170-M175 HydrophobicContact CB-SD 3.92Å; L170-M175 HydrophobicContact CD1-CG 4.19Å; L170-M175 HydrophobicContact CD1-SD 4.48Å; S171-M175 WeakPolarHBondContact O-CG 3.44Å; S171-M175 PolarHBondContact O-N 2.9Å; P172-M175 PolarHBondContact O-N 3.15Å; M175-T177 PolarHBondContact O-N 2.87Å; M175-V178 PolarHBondContact O-N 3.21Å; M175-T179 HydrophobicContact CE-CG2 4.09Å; M175-T179 WeakPolarHBondContact O-CB 3.16Å; M175-T179 VanDerWaalsContact O-CG2 3.32Å; M175-T179 WeakPolarHBondContact O-CG2 3.09Å; M175-T179 PolarHBondContact O-N 3.44Å; M175-T179 PolarHBondContact O-OG1 2.69Å
176F85.9Confident77.7Confident146 Ų14676.2 Ų76.264%0.6439%0.387SS*.Hα-helixtrans-60.5-45.8174179.6-99.8000111.6N174 V178 T179 S180N174-F176 VanDerWaalsContact C-N 3.28Å; N174-F176 PolarHBondContact O-N 3.26Å; F176-V178 PolarHBondContact O-N 3.21Å; F176-T179 PolarHBondContact O-N 2.91Å; F176-T179 PolarHBondContact O-OG1 3.29Å; F176-S180 WeakPolarHBondContact CE2-OG 3.28Å; F176-S180 WeakPolarHBondContact O-CB 3.28Å; F176-S180 PolarHBondContact O-N 2.69Å; F176-S180 PolarHBondContact O-OG 3.2Å
177T84.5Confident75.1Confident84 Ų8477.2 Ų77.252%0.51540%0.396SS..Hα-helixtrans-62.2-43.6177.9-52.70000111.3N174 M175N174-T177 WeakPolarHBondContact O-CB 3.37Å; N174-T177 PolarHBondContact O-N 3.06Å; N174-T177 VanDerWaalsContact O-N 3.12Å; M175-T177 PolarHBondContact O-N 2.87Å
178V80.8Confident72.7Confident8 Ų881.4 Ų81.45%0.04842%0.422CS..Hα-helixtrans-63.6-47.9-179.8177.90000111.4M153 K154 N174 M175 F176 S181M153-V178 HydrophobicContact CB-CG1 3.92Å; M153-V178 HydrophobicContact CG-CG1 4.02Å; M153-V178 HydrophobicContact SD-CG1 4.02Å; K154-V178 WeakPolarHBondContact O-CG2 3.33Å; N174-V178 PolarHBondContact O-N 3.01Å; M175-V178 PolarHBondContact O-N 3.21Å; F176-V178 PolarHBondContact O-N 3.21Å; V178-S181 PolarHBondContact O-OG 2.88Å
179T81.9Confident70.1Confident88 Ų8886.7 Ų86.754%0.5445%0.446SS..Hα-helixtrans-80.7-20.7-174.457.10000113.6M175 F176M175-T179 HydrophobicContact CE-CG2 4.09Å; M175-T179 WeakPolarHBondContact O-CB 3.16Å; M175-T179 VanDerWaalsContact O-CG2 3.32Å; M175-T179 WeakPolarHBondContact O-CG2 3.09Å; M175-T179 PolarHBondContact O-N 3.44Å; M175-T179 PolarHBondContact O-OG1 2.69Å; F176-T179 PolarHBondContact O-N 2.91Å; F176-T179 PolarHBondContact O-OG1 3.29Å
180S73.9Confident67.6Low6 Ų690.6 Ų90.64%0.04247%0.47CS..THydrogen-bonded Turntrans-94.17-176.5-57.70000114.4F176 K182 R183 Q184F176-S180 WeakPolarHBondContact CE2-OG 3.28Å; F176-S180 WeakPolarHBondContact O-CB 3.28Å; F176-S180 PolarHBondContact O-N 2.69Å; F176-S180 PolarHBondContact O-OG 3.2Å; S180-K182 PolarHBondContact O-N 2.66Å; S180-R183 PolarHBondContact O-N 2.64Å; S180-Q184 PolarHBondContact O-N 2.87Å
181S55.6Low65.2Low80 Ų8093.1 Ų93.156%0.55948%0.484SS*.THydrogen-bonded Turntrans-57-11.4177.756.80000114.9V178V178-S181 PolarHBondContact O-OG 2.88Å
182K48.7Very low62.9Low188 Ų18897 Ų9782%0.81750%0.504SS*.THydrogen-bonded Turntrans-99-20.7168-70.4-173177.9-179.60115.4S180 T185S180-K182 PolarHBondContact O-N 2.66Å; K182-T185 PolarHBondContact O-OG1 2.86Å
183R47.3Very low60.9Low159 Ų15997.8 Ų97.860%0.651%0.506SS*.THydrogen-bonded Turntrans-87.8-18.1-174.9-86.5-166.7-107.5-145-2.9114.5S180 T185 E186 I187S180-R183 PolarHBondContact O-N 2.64Å; R183-T185 PolarHBondContact O-N 2.85Å; R183-E186 PolarHBondContact O-N 2.84Å; R183-I187 PolarHBondContact O-N 3.4Å
184Q41.8Very low59Low130 Ų13099.9 Ų99.961%0.60750%0.503SS*.Hα-helixtrans-61.3-26.5179.6-82.9-179.3-5.500113.4S180 E186 V188S180-Q184 PolarHBondContact O-N 2.87Å; Q184-E186 PolarHBondContact O-N 3.05Å; Q184-V188 VanDerWaalsContact O-CG2 3.23Å; Q184-V188 WeakPolarHBondContact O-CG2 3.12Å; Q184-V188 PolarHBondContact O-N 2.67Å
185T40.4Very low57.3Low103 Ų103106.2 Ų106.263%0.63253%0.528SS*.Hα-helixtrans-68.8-29.3177.17.80000113.9K182 R183K182-T185 PolarHBondContact O-OG1 2.86Å; R183-T185 PolarHBondContact O-N 2.85Å
186E40.9Very low55.6Low138 Ų138114.3 Ų114.365%0.64556%0.556SS**Hα-helixtrans-87.9-34.3-178-73.2176.4161.900113R183 Q184 Q189 T190R183-E186 PolarHBondContact O-N 2.84Å; Q184-E186 PolarHBondContact O-N 3.05Å; E186-Q189 PolarHBondContact O-N 3.39Å; E186-T190 PolarHBondContact O-N 2.85Å; E186-T190 VanDerWaalsContact O-N 3.16Å; E186-T190 PolarHBondContact O-OG1 2.97Å
187I46.2Very low53.7Low91 Ų91118 Ų11847%0.46758%0.578SS.*Hα-helixtrans-70.2-40.8179.3-61174000110.9R183 Q189 T190 D191R183-I187 PolarHBondContact O-N 3.4Å; I187-Q189 VanDerWaalsContact C-N 3.27Å; I187-Q189 PolarHBondContact O-N 3.05Å; I187-T190 WeakPolarHBondContact CA-OG1 3.24Å; I187-T190 PolarHBondContact O-N 3.29Å; I187-T190 PolarHBondContact O-OG1 3.38Å; I187-T190 VanDerWaalsContact O-OG1 3.05Å; I187-D191 PolarHBondContact O-N 3Å; I187-D191 VanDerWaalsContact O-N 3.07Å
188V47.4Very low52.2Low88 Ų88119.7 Ų119.753%0.53358%0.581SS.*Hα-helixtrans-64-35.1178.1177.70000111.1Q184 L192Q184-V188 VanDerWaalsContact O-CG2 3.23Å; Q184-V188 WeakPolarHBondContact O-CG2 3.12Å; Q184-V188 PolarHBondContact O-N 2.67Å; V188-L192 HydrophobicContact CG1-CD1 3.83Å; V188-L192 WeakPolarHBondContact O-CB 3.41Å; V188-L192 WeakPolarHBondContact O-CD1 3.22Å; V188-L192 PolarHBondContact O-N 3.32Å
189Q43.3Very low50.7Low138 Ų138125.6 Ų125.665%0.64561%0.609SS**Hα-helixtrans-74.4-35-179.9-136.5163.31.700112.4E186 I187 V193E186-Q189 PolarHBondContact O-N 3.39Å; I187-Q189 VanDerWaalsContact C-N 3.27Å; I187-Q189 PolarHBondContact O-N 3.05Å; Q189-V193 VanDerWaalsContact O-CG2 3.31Å; Q189-V193 WeakPolarHBondContact O-CG2 3.47Å; Q189-V193 PolarHBondContact O-N 3Å
190T47.2Very low49Very low82 Ų82127.7 Ų127.750%0.50361%0.613SS.*Hα-helixtrans-73.5-35177.437.90000112.7E186 I187 V193 R194E186-T190 PolarHBondContact O-N 2.85Å; E186-T190 VanDerWaalsContact O-N 3.16Å; E186-T190 PolarHBondContact O-OG1 2.97Å; I187-T190 WeakPolarHBondContact CA-OG1 3.24Å; I187-T190 PolarHBondContact O-N 3.29Å; I187-T190 PolarHBondContact O-OG1 3.38Å; I187-T190 VanDerWaalsContact O-OG1 3.05Å; T190-V193 PolarHBondContact O-N 2.95Å; T190-R194 WeakPolarHBondContact O-CG 3.37Å; T190-R194 PolarHBondContact O-N 2.89Å; T190-R194 VanDerWaalsContact O-N 3.11Å
191D46.7Very low47.5Very low87 Ų87134.8 Ų134.847%0.46565%0.646SS.*Hα-helixtrans-72.9-31174.5-79.1-21.4000113.3I187 K195I187-D191 PolarHBondContact O-N 3Å; I187-D191 VanDerWaalsContact O-N 3.07Å; D191-K195 PolarHBondContact O-N 3.41Å; D191-K195 VanDerWaalsContact O-N 3.14Å
192L48.1Very low47Very low93 Ų93138.3 Ų138.349%0.48765%0.652SS.*Hα-helixtrans-71.1-30.4173.5-97.8141.9000113.1V188 R196V188-L192 HydrophobicContact CG1-CD1 3.83Å; V188-L192 WeakPolarHBondContact O-CB 3.41Å; V188-L192 WeakPolarHBondContact O-CD1 3.22Å; V188-L192 PolarHBondContact O-N 3.32Å; L192-R196 WeakPolarHBondContact O-CG 3.33Å
193V51.7Low46.9Very low92 Ų92134.9 Ų134.956%0.55864%0.641SS**Hα-helixtrans-75.4-38.9173.8172.90000110.9Q189 T190 K195 R196Q189-V193 VanDerWaalsContact O-CG2 3.31Å; Q189-V193 WeakPolarHBondContact O-CG2 3.47Å; Q189-V193 PolarHBondContact O-N 3Å; T190-V193 PolarHBondContact O-N 2.95Å; V193-K195 VanDerWaalsContact C-N 3.34Å; V193-K195 PolarHBondContact O-N 3.25Å; V193-R196 PolarHBondContact O-N 3.29Å
194R52.3Low46.8Very low199 Ų199133.2 Ų133.275%0.75164%0.644SS**Hα-helixtrans-70.4-23.8176.8-75.9-179.2177.4-1780.1114.5T190 R196T190-R194 WeakPolarHBondContact O-CG 3.37Å; T190-R194 PolarHBondContact O-N 2.89Å; T190-R194 VanDerWaalsContact O-N 3.11Å; R194-R196 VanDerWaalsContact C-N 3.34Å
195K51.7Low47.2Very low187 Ų187133.5 Ų133.581%0.81365%0.647SS**THydrogen-bonded Turntrans-85.5-1.2172.8-80.2-178.6176.11770114.2D191 V193D191-K195 PolarHBondContact O-N 3.41Å; D191-K195 VanDerWaalsContact O-N 3.14Å; V193-K195 VanDerWaalsContact C-N 3.34Å; V193-K195 PolarHBondContact O-N 3.25Å
196R51.9Low47.8Very low213 Ų213136 Ų13680%0.80465%0.648SS**  trans-113.77.6178.4-73.2-174.4178.9-162.91.5113.6L192 V193 R194L192-R196 WeakPolarHBondContact O-CG 3.33Å; V193-R196 PolarHBondContact O-N 3.29Å; R194-R196 VanDerWaalsContact C-N 3.34Å
197M46.3Very low48.4Very low224 Ų224135.8 Ų135.8100%1.10365%0.648SS**  trans-112.30163.7-63.1-174.390.100108.7

Retrieved 197 of 197 residues in 268.2 ms (Link to these results)

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