A0A3Q0KJ86_SCHMA Loading...

thioredoxin-dependent peroxiredoxin

Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively.

AlphaFold DB , UniProt , Accession A0A3Q0KJ86, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 196 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
1M45.5Very low51.1Low239 Ų239166.5 Ų166.5100%1.17778%0.777SS**  0102.40-164.4-168.2-69.600106.8K3M1-K3 PolarHBondContact O-N 3.28Å
2Y42Very low53.4Low230 Ų230168 Ų16890%0.90277%0.77SS**  trans-70.5124.4176.1-75.9-84.4000108.2Q4Y2-Q4 PolarHBondContact O-N 3.4Å; Y2-Q4 VanDerWaalsContact O-N 3.12Å
3K50.2Low55.6Low170 Ų170158.6 Ų158.674%0.73973%0.733SS**  trans-62.7114.4165.8-88.1-177.2174.9-179.80106.9M1 Y5M1-K3 PolarHBondContact O-N 3.28Å; K3-Y5 HydrophobicContact CB-CE2 4.3Å; K3-Y5 WeakPolarHBondContact O-CD2 3.42Å; K3-Y5 PolarHBondContact O-N 3.26Å; K3-Y5 VanDerWaalsContact O-N 3.1Å
4Q43.6Very low57.7Low194 Ų194155.6 Ų155.691%0.90771%0.712SS**  trans-67.2106.8167.9-78.1-178.5-20.800107.3Y2 K6Y2-Q4 PolarHBondContact O-N 3.4Å; Y2-Q4 VanDerWaalsContact O-N 3.12Å; Q4-K6 PolarHBondContact O-N 3.25Å
5Y54.2Low59.4Low200 Ų200156.3 Ų156.378%0.78471%0.706SS**  trans-75.3120.7167.2-69.8-82.6000107.6K3 L7K3-Y5 HydrophobicContact CB-CE2 4.3Å; K3-Y5 WeakPolarHBondContact O-CD2 3.42Å; K3-Y5 PolarHBondContact O-N 3.26Å; K3-Y5 VanDerWaalsContact O-N 3.1Å; Y5-L7 PolarHBondContact O-N 3.27Å
6K54.1Low61.5Low205 Ų205151.4 Ų151.489%0.89169%0.691SS**  trans-70.7108.7168.8-164176.4-177-175.50106.1Q4 S8Q4-K6 PolarHBondContact O-N 3.25Å; K6-S8 PolarHBondContact O-N 3.06Å; K6-S8 VanDerWaalsContact O-N 3.07Å
7L50.7Low63.2Low144 Ų144148.2 Ų148.275%0.75469%0.691SS**  trans-60.6114.3172.4-159.580000106.9Y5 Q9Y5-L7 PolarHBondContact O-N 3.27Å; L7-Q9 PolarHBondContact O-N 3.28Å; L7-Q9 VanDerWaalsContact O-N 3.1Å
8S55.8Low65Low74 Ų74141.5 Ų141.552%0.51766%0.663SS.*  trans-60.6115.2174.256.50000107.8K6 D10K6-S8 PolarHBondContact O-N 3.06Å; K6-S8 VanDerWaalsContact O-N 3.07Å; S8-D10 PolarHBondContact O-N 3.01Å; S8-D10 VanDerWaalsContact O-N 3.14Å
9Q52.9Low66.6Low187 Ų187143.6 Ų143.687%0.87466%0.664SS**THydrogen-bonded Turntrans-72.9-3-165.2-76.3-105.9-16.200114.9L7L7-Q9 PolarHBondContact O-N 3.28Å; L7-Q9 VanDerWaalsContact O-N 3.1Å
10D53.7Low68.2Low146 Ų146136.9 Ų136.978%0.78164%0.635SS**THydrogen-bonded Turntrans-140.66.1-171.5-156.419.5000116.9S8S8-D10 PolarHBondContact O-N 3.01Å; S8-D10 VanDerWaalsContact O-N 3.14Å
11L59.3Low69.6Low42 Ų42131.4 Ų131.422%0.2261%0.611CS.*  trans-106.783.9178.7-65.5173.7000110.6V13 S127 E129L11-V13 PolarHBondContact O-N 3.41Å; L11-S127 WeakPolarHBondContact CD1-O 3.34Å; L11-S127 WeakPolarHBondContact CD1-OG 3.38Å; L11-E129 HydrophobicContact CD1-CG 3.86Å
12R78.8Confident72Confident185 Ų185123.5 Ų123.570%0.69858%0.584SS**  trans-81.6111.1164.8-68.5-174.9-66.8-168.7-1108R14R12-R14 PolarHBondContact O-N 3.42Å
13V82.7Confident74.7Confident46 Ų46113.2 Ų113.228%0.27954%0.544SS..PPolyproline II helixtrans-47.1136.8167.6-176.60000109L11 R15 G125 V126 F139 T150L11-V13 PolarHBondContact O-N 3.41Å; V13-R15 PolarHBondContact O-N 3.35Å; V13-G125 WeakPolarHBondContact CG2-O 3.32Å; V13-V126 HydrophobicContact CG1-CG1 4.28Å; V13-F139 HydrophobicContact CG1-CE1 4.16Å; V13-F139 HydrophobicContact CG1-CZ 3.84Å; V13-T150 HydrophobicContact CG1-CG2 3.32Å
14R85Confident77Confident117 Ų117108.6 Ų108.644%0.44253%0.533SS..PPolyproline II helixtrans-59.2129.1-175.5-147.671.4-176.6169.9-3.6110.5R12 S18 P21 Y124 F139 I147 T150R12-R14 PolarHBondContact O-N 3.42Å; R14-S18 WeakPolarHBondContact CG-OG 3.39Å; R14-P21 HydrophobicContact CG-CG 4.33Å; R14-Y124 PolarHBondContact N-O 2.77Å; R14-F139 HydrophobicContact CB-CE1 4.02Å; R14-I147 HydrophobicContact CB-CD1 3.65Å; R14-I147 HydrophobicContact CG-CD1 3.55Å; R14-T150 PolarHBondContact O-OG1 3.31Å
15R83.3Confident79.6Confident165 Ų165100.6 Ų100.662%0.62350%0.497SS*.PPolyproline II helixtrans-75.1148.7-173.8-65.1-178.7177.9173-4.1110.3V13 S18V13-R15 PolarHBondContact O-N 3.35Å; R15-S18 WeakPolarHBondContact O-CB 3.41Å; R15-S18 PolarHBondContact O-N 3.09Å; R15-S18 PolarHBondContact O-OG 2.71Å
16V92.6Very high81.7Confident78 Ų7896.1 Ų96.147%0.47348%0.482SS..THydrogen-bonded Turntrans-54.5153.3163.4-610000110.5S18 I147V16-S18 PolarHBondContact O-N 3.14Å; V16-I147 CarbonylContact C-O 3.08Å; V16-I147 WeakPolarHBondContact CA-O 2.79Å
17S90.8Very high83.8Confident97 Ų9786.6 Ų86.668%0.67844%0.441SS*.THydrogen-bonded Turntrans63.516.4-175.6-46.80000114.7I147S17-I147 PolarHBondContact N-O 3.25Å
18S94.2Very high86.1Confident28 Ų2879.8 Ų79.820%0.19641%0.406CS..SBendtrans-107.9153.8170.374.20000111.2R14 R15 V16 A20 I147R14-S18 WeakPolarHBondContact CG-OG 3.39Å; R15-S18 WeakPolarHBondContact O-CB 3.41Å; R15-S18 PolarHBondContact O-N 3.09Å; R15-S18 PolarHBondContact O-OG 2.71Å; V16-S18 PolarHBondContact O-N 3.14Å; S18-A20 PolarHBondContact O-N 3.37Å; S18-I147 PolarHBondContact O-N 3.15Å
19R96.4Very high88.2Confident182 Ų18280.6 Ų80.669%0.68740%0.401SS*.BIsolated β-bridgetrans-61.6131.4173.3-83.6-171.8153.1-107.1-9.4110.7P21 L146R19-P21 WeakPolarHBondContact O-CD 3.44Å; R19-L146 HydrophobicContact CG-CD2 3.76Å
20A97.6Very high90.3Very high9 Ų974 Ų747%0.07438%0.376CS..PPolyproline II helixtrans-57.9125.7169.900000109.4S18 A22 L38 I141 G145 I147S18-A20 PolarHBondContact O-N 3.37Å; A20-A22 PolarHBondContact O-N 3.02Å; A20-L38 HydrophobicContact CB-CD2 3.77Å; A20-I141 HydrophobicContact CB-CD1 3.72Å; A20-I141 HydrophobicContact CB-CG1 4.02Å; A20-I141 HydrophobicContact CB-CG2 3.95Å; A20-G145 WeakPolarHBondContact CB-O 3.46Å; A20-G145 PolarHBondContact N-O 2.89Å; A20-I147 HydrophobicContact CB-CD1 4.46Å; A20-I147 HydrophobicContact CB-CG1 4.01Å
21P97.5Very high92.3Very high22 Ų2269 Ų6914%0.14336%0.358CS..PPolyproline II helixtrans-57.4128.9174.8-23.430.3000111.2R14 R19 A123 Y124R14-P21 HydrophobicContact CG-CG 4.33Å; R19-P21 WeakPolarHBondContact O-CD 3.44Å; P21-A123 HydrophobicContact CB-CB 3.73Å; P21-A123 HydrophobicContact CG-CB 4.19Å; P21-A123 WeakPolarHBondContact CG-O 3.35Å; P21-Y124 HydrophobicContact CB-CD2 4.07Å; P21-Y124 HydrophobicContact CB-CE2 3.74Å; P21-Y124 HydrophobicContact CG-CD2 3.93Å; P21-Y124 HydrophobicContact CG-CE2 3.88Å; P21-Y124 HydrophobicContact CG-CG 4.34Å; P21-Y124 WeakPolarHBondContact O-CE2 3.41Å; P21-Y124 PolarHBondContact O-OH 2.65Å
22A97.4Very high94.2Very high73 Ų7373 Ų7360%0.60338%0.379SS*.PPolyproline II helixtrans-63.1145.8178.700000111.5A20A20-A22 PolarHBondContact O-N 3.02Å
23F98.2Very high95.1Very high13 Ų1370.7 Ų70.76%0.05737%0.374CS..  trans-145.3151.8172.955.5-101.7000110.1R37 L38 L81 L113 I120 Y124F23-R37 VanDerWaalsContact O-CA 3.26Å; F23-R37 WeakPolarHBondContact O-CA 3.35Å; F23-L38 HydrophobicContact CD1-CB 4.12Å; F23-L38 HydrophobicContact CD2-CB 4.37Å; F23-L38 HydrophobicContact CE1-CB 3.88Å; F23-L38 HydrophobicContact CE1-CD1 3.85Å; F23-L38 HydrophobicContact CE1-CD2 4.5Å; F23-L38 HydrophobicContact CE1-CG 4.28Å; F23-L38 HydrophobicContact CE2-CB 4.11Å; F23-L38 HydrophobicContact CG-CB 4.36Å; F23-L38 HydrophobicContact CZ-CB 3.85Å; F23-L38 HydrophobicContact CZ-CD1 3.89Å; F23-L38 HydrophobicContact CZ-CG 4.44Å; F23-L38 PolarHBondContact O-N 3.23Å; F23-L81 HydrophobicContact CE2-CD2 4.23Å; F23-L81 HydrophobicContact CZ-CD2 3.94Å; F23-L113 HydrophobicContact CD2-CD2 3.95Å; F23-L113 HydrophobicContact CE2-CD2 3.63Å; F23-L113 HydrophobicContact CZ-CD2 4.43Å; F23-I120 HydrophobicContact CB-CD1 3.73Å; F23-I120 HydrophobicContact CB-CG1 3.84Å; F23-I120 HydrophobicContact CB-CG2 4.2Å; F23-I120 HydrophobicContact CD1-CG2 4.05Å; F23-I120 HydrophobicContact CG-CD1 4.19Å; F23-I120 HydrophobicContact CG-CG2 4.3Å; F23-Y124 HydrophobicContact CD1-CE2 4.1Å; F23-Y124 HydrophobicContact CE1-CE2 4.41Å
24S98.2Very high95.8Very high74 Ų7470.2 Ų70.252%0.51738%0.378SS..EExtended strand (participates in β ladder)trans-146.1113169.9167.10000106.8T36S24-T36 WeakPolarHBondContact CA-O 3.44Å
25T98.5Very high96.5Very high25 Ų2568.6 Ų68.615%0.15338%0.381CS..EExtended strand (participates in β ladder)trans-145.9165.1-174.4-165.80000112V35 T36 L113 E114 I120T25-V35 CarbonylContact O-C 3.59Å; T25-V35 WeakPolarHBondContact O-CA 3.23Å; T25-T36 PolarHBondContact N-O 3.37Å; T25-T36 PolarHBondContact O-N 3.37Å; T25-L113 HydrophobicContact CG2-CB 3.77Å; T25-L113 HydrophobicContact CG2-CD2 3.82Å; T25-L113 HydrophobicContact CG2-CG 3.77Å; T25-E114 WeakPolarHBondContact CB-O 3.1Å; T25-E114 VanDerWaalsContact CG2-O 3.25Å; T25-E114 WeakPolarHBondContact CG2-O 3.44Å; T25-E114 PolarHBondContact OG1-O 2.91Å; T25-I120 HydrophobicContact CG2-CD1 3.85Å
26K98.6Very high97.2Very high107 Ų10761.2 Ų61.247%0.46536%0.355SS..EExtended strand (participates in β ladder)trans-65.3144.1173.4-62-176.6-169.2169.10109.9G34 L88 E114K26-G34 WeakPolarHBondContact CA-O 3.48Å; K26-L88 HydrophobicContact CB-CD2 4.18Å; K26-L88 HydrophobicContact CD-CD2 4.09Å; K26-E114 HydrophobicContact CB-CB 4.49Å; K26-E114 PolarHBondContact O-N 3.02Å
27S98.6Very high97.5Very high4 Ų463.7 Ų63.73%0.02836%0.355CS..EExtended strand (participates in β ladder)trans-141.7160.3179.956.10000112.2K33 G34 T36 L88 L112S27-K33 WeakPolarHBondContact O-CA 3.39Å; S27-G34 PolarHBondContact N-O 3.18Å; S27-G34 PolarHBondContact O-N 3.43Å; S27-T36 WeakPolarHBondContact CB-OG1 3.38Å; S27-T36 PolarHBondContact OG-N 3.18Å; S27-T36 PolarHBondContact OG-OG1 2.89Å; S27-L88 WeakPolarHBondContact O-CD1 3.48Å; S27-L112 CarbonylContact C-O 3.51Å; S27-L112 WeakPolarHBondContact CA-O 3.48Å; S27-L112 WeakPolarHBondContact CB-O 3.28Å
28L98.7Very high97.8Very high2 Ų260 Ų601%0.0133%0.328CS..EExtended strand (participates in β ladder)trans-118.6124.8168.2-175.174.2000108.1G31 I32 K33 L88 H91 I92 Y95 L112L28-G31 VanDerWaalsContact CD1-C 3.48Å; L28-I32 WeakPolarHBondContact CA-O 3.42Å; L28-K33 HydrophobicContact CD1-CG 4.36Å; L28-L88 HydrophobicContact CB-CD1 4Å; L28-H91 HydrophobicContact CB-CB 4.38Å; L28-H91 HydrophobicContact CD2-CB 4.28Å; L28-I92 HydrophobicContact CD1-CG1 3.75Å; L28-I92 HydrophobicContact CD2-CB 4.43Å; L28-I92 HydrophobicContact CD2-CG1 3.86Å; L28-I92 HydrophobicContact CG-CG1 4.36Å; L28-Y95 HydrophobicContact CD2-CD1 4.4Å; L28-Y95 HydrophobicContact CD2-CD2 4.49Å; L28-Y95 HydrophobicContact CD2-CG 3.94Å; L28-L112 PolarHBondContact N-O 3.43Å; L28-L112 PolarHBondContact O-N 3.14Å
29Q98.5Very high98Very high90 Ų9063.5 Ų63.542%0.42134%0.341SS..EExtended strand (participates in β ladder)trans-130.2119.6174.1-173.4177.512.700109.2G31 I32 H109 P111Q29-G31 PolarHBondContact O-N 3.46Å; Q29-I32 PolarHBondContact N-O 2.73Å; Q29-I32 WeakPolarHBondContact O-CB 3.49Å; Q29-I32 PolarHBondContact O-N 2.99Å; Q29-H109 WeakPolarHBondContact CG-O 3.45Å; Q29-H109 PolarHBondContact NE2-O 2.98Å; Q29-P111 HydrophobicContact CB-CB 4.43Å; Q29-P111 HydrophobicContact CB-CG 4.27Å; Q29-P111 HydrophobicContact CG-CG 4.07Å
30S97.4Very high98Very high49 Ų4959.2 Ų59.234%0.34333%0.332SS..THydrogen-bonded Turntrans47.946.1-177.7-59.40000113.1I32 Y95 H109S30-I32 PolarHBondContact O-N 3.38Å; S30-Y95 WeakPolarHBondContact CA-OH 3.47Å; S30-H109 WeakPolarHBondContact OG-CA 3.33Å; S30-H109 PolarHBondContact OG-ND1 2.88Å; S30-H109 PolarHBondContact OG-O 3.17Å
31G96.4Very high98Very high40 Ų4060.1 Ų60.141%0.41233%0.333SS..THydrogen-bonded Turntrans76.6-6.9-178.300000115.8L28 Q29L28-G31 VanDerWaalsContact CD1-C 3.48Å; Q29-G31 PolarHBondContact O-N 3.46Å
32I98.3Very high97.9Very high126 Ų12664.3 Ų64.365%0.64636%0.358SS*.EExtended strand (participates in β ladder)trans-95.6127.2-179.1-58.2172.4000109.8L28 Q29 S30L28-I32 WeakPolarHBondContact CA-O 3.42Å; Q29-I32 PolarHBondContact N-O 2.73Å; Q29-I32 WeakPolarHBondContact O-CB 3.49Å; Q29-I32 PolarHBondContact O-N 2.99Å; S30-I32 PolarHBondContact O-N 3.38Å
33K98.5Very high97.9Very high137 Ų13762.7 Ų62.760%0.59635%0.349SS*.EExtended strand (participates in β ladder)trans-75.1140.5174.9-64.1173.9176.9171.30110.4S27 L28 L88 I92S27-K33 WeakPolarHBondContact O-CA 3.39Å; L28-K33 HydrophobicContact CD1-CG 4.36Å; K33-L88 HydrophobicContact CD-CD2 4.24Å; K33-L88 HydrophobicContact CG-CD2 4.18Å; K33-I92 HydrophobicContact CD-CD1 4.33Å; K33-I92 HydrophobicContact CG-CD1 4.3Å
34G98.2Very high97.9Very high36 Ų3665.4 Ų65.437%0.37136%0.361SS..EExtended strand (participates in β ladder)trans-155.8-167.8177.600000113.3K26 S27K26-G34 WeakPolarHBondContact CA-O 3.48Å; S27-G34 PolarHBondContact N-O 3.18Å; S27-G34 PolarHBondContact O-N 3.43Å
35V98.5Very high97.9Very high84 Ų8462.1 Ų62.151%0.50934%0.337SS..EExtended strand (participates in β ladder)trans-124129.9167.8174.50000106.5T25 R37T25-V35 CarbonylContact O-C 3.59Å; T25-V35 WeakPolarHBondContact O-CA 3.23Å; V35-R37 HydrophobicContact CG1-CG 4.29Å
36T98.5Very high97.9Very high10 Ų1061 Ų616%0.06133%0.33CS..EExtended strand (participates in β ladder)trans-114.8134.3175.9-61.60000109.1S24 T25 S27 Y41 L81 L113S24-T36 WeakPolarHBondContact CA-O 3.44Å; T25-T36 PolarHBondContact N-O 3.37Å; T25-T36 PolarHBondContact O-N 3.37Å; S27-T36 WeakPolarHBondContact CB-OG1 3.38Å; S27-T36 PolarHBondContact OG-N 3.18Å; S27-T36 PolarHBondContact OG-OG1 2.89Å; T36-Y41 HydrophobicContact CG2-CE2 3.6Å; T36-Y41 WeakPolarHBondContact CG2-OH 3.3Å; T36-L81 HydrophobicContact CG2-CD2 4.46Å; T36-L113 HydrophobicContact CG2-CD1 4.08Å; T36-L113 HydrophobicContact CG2-CD2 4.08Å; T36-L113 HydrophobicContact CG2-CG 4.4Å
37R98.4Very high97.9Very high129 Ų12955.9 Ų55.949%0.48731%0.308SS..EExtended strand (participates in β ladder)trans-121.5151.3178.9-46-178.4177.1168.32.8109.7F23 V35 E39 D40 Y41F23-R37 VanDerWaalsContact O-CA 3.26Å; F23-R37 WeakPolarHBondContact O-CA 3.35Å; V35-R37 HydrophobicContact CG1-CG 4.29Å; R37-E39 WeakPolarHBondContact CB-OE2 3.13Å; R37-E39 PolarHBondContact O-N 3.1Å; R37-D40 WeakPolarHBondContact CB-OD2 3.3Å; R37-D40 PolarHBondContact N-OD2 2.94Å; R37-D40 WeakPolarHBondContact O-CB 3.48Å; R37-D40 PolarHBondContact O-N 3.33Å; R37-Y41 WeakPolarHBondContact O-CD2 3.38Å; R37-Y41 WeakPolarHBondContact O-CE2 3.44Å
38L98.1Very high98Very high19 Ų1955.7 Ų55.710%0.09931%0.307CS..G310 helixtrans-61-34.5174.7179.761.8000111A20 F23 D40 Y41 L46 I141A20-L38 HydrophobicContact CB-CD2 3.77Å; F23-L38 HydrophobicContact CD1-CB 4.12Å; F23-L38 HydrophobicContact CD2-CB 4.37Å; F23-L38 HydrophobicContact CE1-CB 3.88Å; F23-L38 HydrophobicContact CE1-CD1 3.85Å; F23-L38 HydrophobicContact CE1-CD2 4.5Å; F23-L38 HydrophobicContact CE1-CG 4.28Å; F23-L38 HydrophobicContact CE2-CB 4.11Å; F23-L38 HydrophobicContact CG-CB 4.36Å; F23-L38 HydrophobicContact CZ-CB 3.85Å; F23-L38 HydrophobicContact CZ-CD1 3.89Å; F23-L38 HydrophobicContact CZ-CG 4.44Å; F23-L38 PolarHBondContact O-N 3.23Å; L38-D40 PolarHBondContact O-N 3.05Å; L38-Y41 PolarHBondContact O-N 3.4Å; L38-Y41 VanDerWaalsContact O-N 3.16Å; L38-L46 HydrophobicContact CD1-CD2 3.79Å; L38-I141 HydrophobicContact CD1-CD1 4.18Å
39E97.3Very high97.9Very high102 Ų10255.6 Ų55.648%0.47731%0.306SS..G310 helixtrans-65.1-20.7-179.1-61.774.8-159.900113.3R37 Y41 V42R37-E39 WeakPolarHBondContact CB-OE2 3.13Å; R37-E39 PolarHBondContact O-N 3.1Å; E39-Y41 PolarHBondContact O-N 3.42Å; E39-V42 WeakPolarHBondContact O-CG2 3.41Å; E39-V42 PolarHBondContact O-N 3.19Å
40D97.2Very high97.9Very high93 Ų9351.3 Ų51.350%0.49729%0.286SS..G310 helixtrans-67.7-13.7177.3-56.4-28.7000112.2R37 L38R37-D40 WeakPolarHBondContact CB-OD2 3.3Å; R37-D40 PolarHBondContact N-OD2 2.94Å; R37-D40 WeakPolarHBondContact O-CB 3.48Å; R37-D40 PolarHBondContact O-N 3.33Å; L38-D40 PolarHBondContact O-N 3.05Å
41Y97.8Very high97.9Very high27 Ų2749 Ų4911%0.10627%0.27CS..G310 helixtrans-106.27.3-178.4-57.7-84.1000113.7T36 R37 L38 E39 G43 K44 L46 E79 L81T36-Y41 HydrophobicContact CG2-CE2 3.6Å; T36-Y41 WeakPolarHBondContact CG2-OH 3.3Å; R37-Y41 WeakPolarHBondContact O-CD2 3.38Å; R37-Y41 WeakPolarHBondContact O-CE2 3.44Å; L38-Y41 PolarHBondContact O-N 3.4Å; L38-Y41 VanDerWaalsContact O-N 3.16Å; E39-Y41 PolarHBondContact O-N 3.42Å; Y41-G43 PolarHBondContact O-N 3.17Å; Y41-K44 PolarHBondContact O-N 3.42Å; Y41-L46 HydrophobicContact CD1-CD1 3.69Å; Y41-L46 HydrophobicContact CD1-CD2 4.43Å; Y41-L46 HydrophobicContact CD1-CG 4.48Å; Y41-L46 HydrophobicContact CD2-CD1 4.39Å; Y41-L46 HydrophobicContact CD2-CD2 3.85Å; Y41-L46 HydrophobicContact CE1-CD1 3.79Å; Y41-L46 HydrophobicContact CE2-CD1 4.48Å; Y41-L46 HydrophobicContact CE2-CD2 4.39Å; Y41-L46 HydrophobicContact CG-CD1 3.99Å; Y41-L46 HydrophobicContact CG-CD2 3.86Å; Y41-L46 HydrophobicContact CG-CG 4.36Å; Y41-E79 HydrophobicContact CD1-CB 3.71Å; Y41-E79 HydrophobicContact CD1-CG 3.87Å; Y41-E79 HydrophobicContact CE1-CB 3.62Å; Y41-E79 HydrophobicContact CE1-CG 3.97Å; Y41-L81 HydrophobicContact CD2-CD2 4.4Å; Y41-L81 HydrophobicContact CE2-CD2 3.62Å
42V94.6Very high97.9Very high110 Ų11048.5 Ų48.567%0.66726%0.26SS*.THydrogen-bonded Turntrans-57.5134.6173.8172.70000109.9E39 K44E39-V42 WeakPolarHBondContact O-CG2 3.41Å; E39-V42 PolarHBondContact O-N 3.19Å; V42-K44 VanDerWaalsContact C-N 3.27Å; V42-K44 PolarHBondContact O-N 2.87Å
43G97.1Very high97.8Very high40 Ų4044.5 Ų44.541%0.41224%0.243SC..THydrogen-bonded Turntrans81.30.5-175.300000114.7Y41 N77 T143Y41-G43 PolarHBondContact O-N 3.17Å; G43-N77 PolarHBondContact O-ND2 2.89Å; G43-T143 PolarHBondContact N-O 3.13Å
44K98.4Very high97.7Very high70 Ų7038.3 Ų38.330%0.30422%0.216SC..SBendtrans-122.1151.8173.6-55.4-169.8176-179.20110.7Y41 V42 N77 E79 T143Y41-K44 PolarHBondContact O-N 3.42Å; V42-K44 VanDerWaalsContact C-N 3.27Å; V42-K44 PolarHBondContact O-N 2.87Å; K44-N77 WeakPolarHBondContact CG-OD1 3.34Å; K44-E79 HydrophobicContact CD-CG 3.61Å; K44-E79 IonicContact NZ-OE1 2.87Å; K44-E79 PolarHBondContact NZ-OE1 3.36Å; K44-T143 WeakPolarHBondContact O-CA 3.08Å
45Y98.7Very high97.7Very high5 Ų540.2 Ų40.22%0.0221%0.214CC..EExtended strand (participates in β ladder)trans-71.9150.9161.7-94.4-104.1000109.4N77 C78 E79 V140 I141 D142 T143 V168 L171 Q172 D175Y45-N77 PolarHBondContact N-O 2.72Å; Y45-C78 CarbonylContact O-C 3.6Å; Y45-C78 VanDerWaalsContact O-CA 3.3Å; Y45-C78 WeakPolarHBondContact O-CA 3.16Å; Y45-E79 PolarHBondContact O-N 3.4Å; Y45-V140 HydrophobicContact CD1-CG1 3.93Å; Y45-V140 HydrophobicContact CE1-CG1 4.19Å; Y45-I141 CarbonylContact C-O 3.57Å; Y45-I141 WeakPolarHBondContact CA-O 3.41Å; Y45-D142 HydrophobicContact CD1-CB 4.5Å; Y45-D142 HydrophobicContact CE1-CB 3.9Å; Y45-D142 HydrophobicContact CE2-CB 4.03Å; Y45-T143 HydrophobicContact CD2-CG2 3.86Å; Y45-T143 HydrophobicContact CE2-CG2 4.12Å; Y45-V168 HydrophobicContact CD1-CG1 3.92Å; Y45-V168 HydrophobicContact CG-CG1 4.19Å; Y45-L171 HydrophobicContact CE1-CB 3.99Å; Y45-L171 HydrophobicContact CE1-CD1 4.26Å; Y45-L171 WeakPolarHBondContact OH-CB 3.33Å; Y45-Q172 HydrophobicContact CD2-CG 3.74Å; Y45-Q172 HydrophobicContact CE1-CG 4.45Å; Y45-Q172 HydrophobicContact CE2-CG 3.52Å; Y45-Q172 HydrophobicContact CG-CG 4.32Å; Y45-D175 PolarHBondContact OH-OD2 3.09Å
46L98.8Very high97.6Very high1 Ų140 Ų401%0.00521%0.21CC..EExtended strand (participates in β ladder)trans-138126.5-179.3176.464.7000111L38 Y41 E79 L81 V140 I141L38-L46 HydrophobicContact CD1-CD2 3.79Å; Y41-L46 HydrophobicContact CD1-CD1 3.69Å; Y41-L46 HydrophobicContact CD1-CD2 4.43Å; Y41-L46 HydrophobicContact CD1-CG 4.48Å; Y41-L46 HydrophobicContact CD2-CD1 4.39Å; Y41-L46 HydrophobicContact CD2-CD2 3.85Å; Y41-L46 HydrophobicContact CE1-CD1 3.79Å; Y41-L46 HydrophobicContact CE2-CD1 4.48Å; Y41-L46 HydrophobicContact CE2-CD2 4.39Å; Y41-L46 HydrophobicContact CG-CD1 3.99Å; Y41-L46 HydrophobicContact CG-CD2 3.86Å; Y41-L46 HydrophobicContact CG-CG 4.36Å; L46-E79 WeakPolarHBondContact CA-O 3.46Å; L46-E79 HydrophobicContact CD1-CB 4.11Å; L46-L81 HydrophobicContact CD1-CD2 3.8Å; L46-L81 HydrophobicContact CD1-CG 3.86Å; L46-L81 HydrophobicContact CD2-CD2 3.91Å; L46-L81 HydrophobicContact CG-CD2 4.35Å; L46-L81 HydrophobicContact CG-CG 4.5Å; L46-V140 CarbonylContact O-C 3.54Å; L46-V140 WeakPolarHBondContact O-CA 3.49Å; L46-I141 HydrophobicContact CB-CB 4.24Å; L46-I141 HydrophobicContact CD2-CD1 4.12Å; L46-I141 PolarHBondContact N-O 2.99Å; L46-I141 PolarHBondContact O-N 3.21Å
47V98.8Very high97.5Very high0 Ų045.7 Ų45.70%023%0.234CC..EExtended strand (participates in β ladder)trans-98.3109.7167.11770000108.4I49 F66 F73 E79 I80 L81 I138 F139 V140 I164 V168V47-I49 HydrophobicContact CG1-CG1 4.05Å; V47-F66 HydrophobicContact CG1-CE1 4.22Å; V47-F73 HydrophobicContact CG2-CD1 4.2Å; V47-F73 HydrophobicContact CG2-CE1 3.82Å; V47-E79 PolarHBondContact N-O 2.89Å; V47-I80 HydrophobicContact CB-CG1 4.17Å; V47-I80 WeakPolarHBondContact O-CA 3.43Å; V47-L81 PolarHBondContact O-N 3.47Å; V47-I138 HydrophobicContact CG1-CG2 3.89Å; V47-F139 WeakPolarHBondContact CA-O 3.48Å; V47-V140 HydrophobicContact CG2-CG2 4.4Å; V47-I164 HydrophobicContact CG1-CG2 4.24Å; V47-I164 HydrophobicContact CG2-CG2 4.01Å; V47-V168 HydrophobicContact CG2-CG2 4.22Å
48A98.7Very high97.3Very high0 Ų041.1 Ų41.10%022%0.219CC..EExtended strand (participates in β ladder)trans-99.9113.1175.400000110.3F50 L81 I83 I138 F139 I141A48-F50 HydrophobicContact CB-CE2 4.26Å; A48-L81 HydrophobicContact CB-CD1 3.7Å; A48-L81 HydrophobicContact CB-CG 4.39Å; A48-I83 HydrophobicContact CB-CD1 4.47Å; A48-I138 WeakPolarHBondContact O-CA 3.21Å; A48-F139 HydrophobicContact CB-CB 4.44Å; A48-F139 PolarHBondContact N-O 3.25Å; A48-F139 PolarHBondContact O-N 3.4Å; A48-I141 HydrophobicContact CB-CD1 4.45Å
49I98.6Very high97.2Very high0 Ų040.2 Ų40.20%021%0.214CC..EExtended strand (participates in β ladder)trans-98.9115.8-178.8-51168.8000108.8V47 F66 I80 L81 A82 I83 I138V47-I49 HydrophobicContact CG1-CG1 4.05Å; I49-F66 HydrophobicContact CD1-CB 4.04Å; I49-F66 HydrophobicContact CD1-CD1 3.68Å; I49-F66 HydrophobicContact CD1-CD2 3.57Å; I49-F66 HydrophobicContact CD1-CE1 4.01Å; I49-F66 HydrophobicContact CD1-CE2 3.91Å; I49-F66 HydrophobicContact CD1-CG 3.47Å; I49-F66 VanDerWaalsContact CD1-CG 3.47Å; I49-F66 HydrophobicContact CD1-CZ 4.14Å; I49-I80 HydrophobicContact CD1-CG2 3.7Å; I49-I80 HydrophobicContact CG1-CG2 4.37Å; I49-L81 PolarHBondContact N-O 2.73Å; I49-A82 HydrophobicContact CB-CB 4.37Å; I49-A82 CarbonylContact O-C 3.46Å; I49-A82 VanDerWaalsContact O-CA 3.23Å; I49-A82 WeakPolarHBondContact O-CA 3.44Å; I49-I83 PolarHBondContact O-N 3.49Å; I49-I138 HydrophobicContact CG1-CG1 4.28Å; I49-I138 HydrophobicContact CG2-CG1 4.39Å
50F98Very high97.2Very high0 Ų035.6 Ų35.60%019%0.193CC..EExtended strand (participates in β ladder)trans-96.3130170.5-67.9-99.7000109.4A48 I83 I120 Y124 V126 M136 S137 F139A48-F50 HydrophobicContact CB-CE2 4.26Å; F50-I83 WeakPolarHBondContact CA-O 3.44Å; F50-I83 HydrophobicContact CD1-CB 3.9Å; F50-I83 HydrophobicContact CD1-CD1 4.37Å; F50-I83 HydrophobicContact CD1-CG2 3.95Å; F50-I83 HydrophobicContact CE1-CB 3.95Å; F50-I83 HydrophobicContact CE1-CD1 3.72Å; F50-I83 HydrophobicContact CE1-CG1 4.45Å; F50-I83 HydrophobicContact CE1-CG2 3.79Å; F50-I83 HydrophobicContact CE2-CD1 3.95Å; F50-I83 HydrophobicContact CG-CB 4.47Å; F50-I83 HydrophobicContact CZ-CD1 3.48Å; F50-I83 VanDerWaalsContact CZ-CD1 3.48Å; F50-I120 HydrophobicContact CE1-CG2 3.86Å; F50-I120 HydrophobicContact CZ-CG2 3.99Å; F50-Y124 HydrophobicContact CE1-CG 4.49Å; F50-Y124 AromaticContact CE2-CD1 3.95Å; F50-Y124 HydrophobicContact CE2-CD1 3.95Å; F50-Y124 HydrophobicContact CE2-CE1 4.38Å; F50-Y124 HydrophobicContact CE2-CG 4.07Å; F50-Y124 AromaticContact CZ-CD1 3.95Å; F50-Y124 HydrophobicContact CZ-CD1 3.95Å; F50-Y124 AromaticContact CZ-CD2 3.78Å; F50-Y124 HydrophobicContact CZ-CD2 3.78Å; F50-Y124 HydrophobicContact CZ-CE1 4.38Å; F50-Y124 HydrophobicContact CZ-CE2 4.23Å; F50-Y124 AromaticContact CZ-CG 3.62Å; F50-Y124 HydrophobicContact CZ-CG 3.62Å; F50-V126 HydrophobicContact CB-CG2 4.2Å; F50-V126 HydrophobicContact CD1-CG2 3.66Å; F50-V126 HydrophobicContact CD2-CG2 4.31Å; F50-V126 HydrophobicContact CE1-CG2 4.04Å; F50-V126 HydrophobicContact CG-CG2 3.8Å; F50-M136 WeakPolarHBondContact O-CA 3.36Å; F50-M136 VanDerWaalsContact O-SD 3.38Å; F50-S137 WeakPolarHBondContact CB-OG 3.5Å; F50-S137 PolarHBondContact N-O 3.04Å; F50-S137 PolarHBondContact O-N 3.15Å; F50-F139 AromaticContact CD2-CD2 3.73Å; F50-F139 HydrophobicContact CD2-CD2 3.73Å; F50-F139 AromaticContact CD2-CE2 3.88Å; F50-F139 HydrophobicContact CD2-CE2 3.88Å; F50-F139 AromaticContact CE2-CD2 3.55Å; F50-F139 HydrophobicContact CE2-CD2 3.55Å; F50-F139 AromaticContact CE2-CE2 3.82Å; F50-F139 HydrophobicContact CE2-CE2 3.82Å
51Y97.4Very high97.2Very high0 Ų035 Ų350%019%0.187CC..  trans-134.5153.7-179.167.6-82000112N54 L63 A82 I83 S84 H91 W94 A134Y51-N54 VanDerWaalsContact CE2-OD1 3.26Å; Y51-N54 WeakPolarHBondContact CE2-OD1 3.46Å; Y51-N54 PolarHBondContact OH-OD1 3.49Å; Y51-L63 HydrophobicContact CD1-CD1 4.12Å; Y51-L63 HydrophobicContact CE1-CD2 4.14Å; Y51-L63 HydrophobicContact CG-CD1 4.22Å; Y51-A82 HydrophobicContact CD1-CB 4.04Å; Y51-A82 HydrophobicContact CE1-CB 3.71Å; Y51-I83 WeakPolarHBondContact CD1-O 3.32Å; Y51-I83 PolarHBondContact N-O 2.89Å; Y51-I83 VanDerWaalsContact N-O 3.08Å; Y51-S84 VanDerWaalsContact CE2-CB 3.49Å; Y51-S84 WeakPolarHBondContact CE2-OG 3.42Å; Y51-S84 WeakPolarHBondContact O-CB 3.43Å; Y51-S84 PolarHBondContact OH-OG 3.14Å; Y51-H91 PolarHBondContact OH-CE1 2.99Å; Y51-W94 HydrophobicContact CD2-CH2 4.49Å; Y51-W94 AromaticContact CE2-CH2 3.82Å; Y51-W94 HydrophobicContact CE2-CH2 3.82Å; Y51-W94 AromaticContact CE2-CZ3 3.75Å; Y51-W94 HydrophobicContact CE2-CZ3 3.75Å; Y51-W94 AromaticContact CZ-CZ3 3.67Å; Y51-W94 WeakPolarHBondContact OH-CZ3 3.48Å; Y51-A134 WeakPolarHBondContact O-CB 3.47Å
52P95.5Very high97.2Very high30 Ų3033.7 Ų33.720%0.19518%0.182CC..SBendtrans-67.8-45.3-165.5-22.332.8000114.8L56 P85 A134P52-L56 HydrophobicContact CB-CD1 3.99Å; P52-P85 WeakPolarHBondContact O-CD 3.42Å; P52-A134 WeakPolarHBondContact CA-O 3.47Å; P52-A134 WeakPolarHBondContact CB-O 3.48Å; P52-A134 WeakPolarHBondContact CG-O 3.33Å
53S96.1Very high97.4Very high42 Ų4228.5 Ų28.529%0.29415%0.151SC..  trans-168159178.7-169.80000112S59 D86S53-S59 WeakPolarHBondContact O-CB 3.48Å; S53-S59 PolarHBondContact O-OG 3.36Å; S53-D86 WeakPolarHBondContact CA-OD2 3.37Å; S53-D86 WeakPolarHBondContact CB-OD2 3.35Å; S53-D86 PolarHBondContact OG-OD2 3.46Å
54N97.9Very high97.5Very high6 Ų628.6 Ų28.63%0.03214%0.142CC..THydrogen-bonded Turntrans-62.4160.8170-65.5-9.1000111.9Y51 L56 D86 S90 H91 W94Y51-N54 VanDerWaalsContact CE2-OD1 3.26Å; Y51-N54 WeakPolarHBondContact CE2-OD1 3.46Å; Y51-N54 PolarHBondContact OH-OD1 3.49Å; N54-L56 PolarHBondContact O-N 3.03Å; N54-D86 VanDerWaalsContact CG-CG 3.49Å; N54-D86 PolarHBondContact N-OD2 2.74Å; N54-D86 WeakPolarHBondContact ND2-CB 3.33Å; N54-S90 VanDerWaalsContact ND2-C 3.3Å; N54-S90 PolarHBondContact ND2-O 3.06Å; N54-S90 PolarHBondContact ND2-OG 3.01Å; N54-H91 PolarHBondContact ND2-N 3.17Å; N54-H91 PolarHBondContact ND2-ND1 3Å; N54-H91 PolarHBondContact OD1-CE1 3.38Å; N54-H91 PolarHBondContact OD1-ND1 2.99Å; N54-W94 HydrophobicContact CB-CB 4.08Å; N54-W94 HydrophobicContact CB-CD2 3.81Å; N54-W94 HydrophobicContact CB-CE3 4.03Å; N54-W94 HydrophobicContact CB-CG 3.84Å; N54-W94 VanDerWaalsContact CG-CE3 3.49Å; N54-W94 WeakPolarHBondContact OD1-CZ3 3.38Å
55F97.8Very high97.4Very high77 Ų7728.4 Ų28.434%0.33814%0.144SC..THydrogen-bonded Turntrans60.23.5178.8-59.3-83.6000116.4A93 W94 A97 N102F55-A93 HydrophobicContact CZ-CB 4.28Å; F55-W94 AromaticContact CD1-CD1 3.65Å; F55-W94 HydrophobicContact CD2-CB 4.27Å; F55-W94 HydrophobicContact CD2-CG 4.31Å; F55-W94 HydrophobicContact CE1-CB 4.35Å; F55-W94 AromaticContact CE1-CD1 3.78Å; F55-W94 HydrophobicContact CE1-CG 4.47Å; F55-W94 HydrophobicContact CE2-CB 3.69Å; F55-W94 HydrophobicContact CE2-CG 4.19Å; F55-W94 AromaticContact CG-CD1 3.79Å; F55-W94 HydrophobicContact CZ-CB 3.75Å; F55-W94 HydrophobicContact CZ-CG 4.29Å; F55-A97 HydrophobicContact CE1-CB 3.66Å; F55-A97 HydrophobicContact CZ-CB 4.3Å; F55-N102 VanDerWaalsContact O-CB 3.26Å; F55-N102 WeakPolarHBondContact O-CB 3.23Å; F55-N102 PolarHBondContact O-ND2 3.5Å
56L96Very high97.4Very high80 Ų8028.1 Ų28.142%0.41914%0.143SC..  trans-74.1135.3164.8-60.4-176.6000109P52 N54 L58 S59 S60P52-L56 HydrophobicContact CB-CD1 3.99Å; N54-L56 PolarHBondContact O-N 3.03Å; L56-L58 PolarHBondContact O-N 3Å; L56-S59 PolarHBondContact O-N 3.49Å; L56-S60 PolarHBondContact O-N 3Å; L56-S60 PolarHBondContact O-OG 3.24Å
57K96Very high97.4Very high128 Ų12829.4 Ų29.456%0.55715%0.15SC*.Hα-helixtrans-53.4-53179.3179.8177.3173.5-179.20111.4S59 S60 E61K57-S59 PolarHBondContact O-N 3.39Å; K57-S60 PolarHBondContact O-N 2.94Å; K57-S60 VanDerWaalsContact O-N 3.16Å; K57-E61 VanDerWaalsContact CE-CD 3.49Å; K57-E61 WeakPolarHBondContact CE-OE1 3.39Å; K57-E61 HydrophobicContact CG-CG 4.39Å; K57-E61 IonicContact NZ-OE1 3.68Å; K57-E61 WeakPolarHBondContact O-CG 3.43Å; K57-E61 PolarHBondContact O-N 3.04Å
58L94.8Very high97.4Very high33 Ų3332.1 Ų32.117%0.17318%0.177CC..Hα-helixtrans-58-4518018063.6000112.2L56 S60 E61 E62 M136 H158L56-L58 PolarHBondContact O-N 3Å; L58-S60 VanDerWaalsContact C-N 3.31Å; L58-S60 PolarHBondContact O-N 3.46Å; L58-E61 PolarHBondContact O-N 3.22Å; L58-E62 HydrophobicContact CD1-CG 4.11Å; L58-E62 HydrophobicContact CG-CG 4.39Å; L58-E62 WeakPolarHBondContact O-CB 3.25Å; L58-E62 VanDerWaalsContact O-CG 3.32Å; L58-E62 WeakPolarHBondContact O-CG 3.48Å; L58-E62 PolarHBondContact O-N 3.46Å; L58-M136 HydrophobicContact CD2-CE 4.2Å; L58-M136 HydrophobicContact CG-CE 4.19Å; L58-H158 WeakPolarHBondContact CD1-CE1 3.5Å; L58-H158 WeakPolarHBondContact CD1-ND1 3.44Å
59S96.3Very high97.4Very high1 Ų134.5 Ų34.51%0.00719%0.187CC..Hα-helixtrans-61.6-41.1178.5-62.60000111.9S53 L56 K57 L63S53-S59 WeakPolarHBondContact O-CB 3.48Å; S53-S59 PolarHBondContact O-OG 3.36Å; L56-S59 PolarHBondContact O-N 3.49Å; K57-S59 PolarHBondContact O-N 3.39Å; S59-L63 WeakPolarHBondContact O-CD1 3.42Å; S59-L63 PolarHBondContact O-N 2.98Å
60S97.7Very high97.4Very high5 Ų535.2 Ų35.24%0.03519%0.191CC..Hα-helixtrans-67.2-46.5178.9-47.40000111.2L56 K57 L58 E62 L63 L64 W94 N102L56-S60 PolarHBondContact O-N 3Å; L56-S60 PolarHBondContact O-OG 3.24Å; K57-S60 PolarHBondContact O-N 2.94Å; K57-S60 VanDerWaalsContact O-N 3.16Å; L58-S60 VanDerWaalsContact C-N 3.31Å; L58-S60 PolarHBondContact O-N 3.46Å; S60-E62 PolarHBondContact O-N 3.47Å; S60-L63 PolarHBondContact O-N 3.5Å; S60-L64 WeakPolarHBondContact O-CB 3.33Å; S60-L64 WeakPolarHBondContact O-CD1 3.47Å; S60-L64 WeakPolarHBondContact O-CG 3.36Å; S60-L64 PolarHBondContact O-N 3.27Å; S60-W94 WeakPolarHBondContact OG-CZ2 3.38Å; S60-W94 PolarHBondContact OG-NE1 3.06Å; S60-N102 PolarHBondContact OG-O 2.89Å
61E97.2Very high97.4Very high80 Ų8038.9 Ų38.937%0.37422%0.216SC..Hα-helixtrans-61.5-44.1177.8-71.9175.1157.600111.9K57 L58 N65 H158K57-E61 VanDerWaalsContact CE-CD 3.49Å; K57-E61 WeakPolarHBondContact CE-OE1 3.39Å; K57-E61 HydrophobicContact CG-CG 4.39Å; K57-E61 IonicContact NZ-OE1 3.68Å; K57-E61 WeakPolarHBondContact O-CG 3.43Å; K57-E61 PolarHBondContact O-N 3.04Å; L58-E61 PolarHBondContact O-N 3.22Å; E61-N65 VanDerWaalsContact O-CB 3.23Å; E61-N65 WeakPolarHBondContact O-CB 3.36Å; E61-N65 PolarHBondContact O-N 3.23Å; E61-H158 IonicContact OE2-CE1 3.58Å
62E97.2Very high97.5Very high0 Ų041.4 Ų41.40%023%0.23CC..Hα-helixtrans-61.8-51.8177.1-77.5-60.8142.500111.9L58 S60 L64 N65 F66 M136 H158 F159L58-E62 HydrophobicContact CD1-CG 4.11Å; L58-E62 HydrophobicContact CG-CG 4.39Å; L58-E62 WeakPolarHBondContact O-CB 3.25Å; L58-E62 VanDerWaalsContact O-CG 3.32Å; L58-E62 WeakPolarHBondContact O-CG 3.48Å; L58-E62 PolarHBondContact O-N 3.46Å; S60-E62 PolarHBondContact O-N 3.47Å; E62-L64 VanDerWaalsContact C-N 3.35Å; E62-L64 PolarHBondContact O-N 3.38Å; E62-N65 WeakPolarHBondContact O-CB 3.39Å; E62-N65 PolarHBondContact O-N 3.27Å; E62-N65 VanDerWaalsContact O-N 3.14Å; E62-F66 WeakPolarHBondContact O-CD2 3.5Å; E62-F66 PolarHBondContact O-N 3.01Å; E62-M136 HydrophobicContact CG-CE 4.43Å; E62-H158 WeakPolarHBondContact OE1-CA 3.46Å; E62-H158 WeakPolarHBondContact OE1-CB 3.48Å; E62-H158 IonicContact OE1-CE1 3.25Å; E62-H158 IonicContact OE1-CG 2.8Å; E62-H158 VanDerWaalsContact OE1-CG 3.25Å; E62-H158 IonicContact OE1-ND1 3.31Å; E62-H158 PolarHBondContact OE1-ND1 3.07Å; E62-F159 PolarHBondContact OE1-N 2.99Å; E62-F159 VanDerWaalsContact OE1-N 3.1Å; E62-F159 WeakPolarHBondContact OE2-CD2 3.44Å
63L98.4Very high97.6Very high0 Ų040 Ų400%022%0.22CC..Hα-helixtrans-67.3-36.8-175.8-86.471.9000112.1Y51 S59 S60 N65 F66 N67 A82 W94 V108 F110 L112Y51-L63 HydrophobicContact CD1-CD1 4.12Å; Y51-L63 HydrophobicContact CE1-CD2 4.14Å; Y51-L63 HydrophobicContact CG-CD1 4.22Å; S59-L63 WeakPolarHBondContact O-CD1 3.42Å; S59-L63 PolarHBondContact O-N 2.98Å; S60-L63 PolarHBondContact O-N 3.5Å; L63-N65 VanDerWaalsContact C-N 3.35Å; L63-F66 PolarHBondContact O-N 3.35Å; L63-N67 WeakPolarHBondContact O-CB 3.45Å; L63-N67 PolarHBondContact O-N 2.91Å; L63-A82 HydrophobicContact CD2-CB 3.67Å; L63-A82 HydrophobicContact CG-CB 4.17Å; L63-W94 HydrophobicContact CD1-CH2 4.49Å; L63-W94 HydrophobicContact CD2-CH2 3.62Å; L63-W94 HydrophobicContact CD2-CZ3 3.73Å; L63-W94 HydrophobicContact CG-CH2 4.45Å; L63-V108 HydrophobicContact CB-CG2 4.36Å; L63-F110 HydrophobicContact CB-CZ 4.03Å; L63-F110 HydrophobicContact CD2-CE2 4.1Å; L63-F110 HydrophobicContact CD2-CZ 4.37Å; L63-F110 HydrophobicContact CG-CE2 4.14Å; L63-F110 HydrophobicContact CG-CZ 4Å; L63-F110 WeakPolarHBondContact O-CZ 3.25Å; L63-L112 HydrophobicContact CD2-CD2 3.57Å
64L98.3Very high97.8Very high43 Ų4342.6 Ų42.623%0.22523%0.228CC..Hα-helixtrans-64.7-39.5172.3-71168.6000111.6S60 E62 N67 G68 I99 L104 N107 V108S60-L64 WeakPolarHBondContact O-CB 3.33Å; S60-L64 WeakPolarHBondContact O-CD1 3.47Å; S60-L64 WeakPolarHBondContact O-CG 3.36Å; S60-L64 PolarHBondContact O-N 3.27Å; E62-L64 VanDerWaalsContact C-N 3.35Å; E62-L64 PolarHBondContact O-N 3.38Å; L64-N67 PolarHBondContact O-N 3.45Å; L64-G68 PolarHBondContact O-N 2.97Å; L64-I99 HydrophobicContact CD1-CD1 4.37Å; L64-I99 HydrophobicContact CD1-CG1 4.24Å; L64-L104 HydrophobicContact CD2-CD2 4.46Å; L64-L104 HydrophobicContact CG-CD2 4.21Å; L64-N107 HydrophobicContact CD2-CB 3.85Å; L64-V108 HydrophobicContact CD2-CG2 4.17Å
65N98.2Very high97.8Very high65 Ų6550.2 Ų50.235%0.34826%0.263SS..Hα-helixtrans-63.6-47175.8-171.224.1000111.2E61 E62 L63 N67 G68 Y69 V161E61-N65 VanDerWaalsContact O-CB 3.23Å; E61-N65 WeakPolarHBondContact O-CB 3.36Å; E61-N65 PolarHBondContact O-N 3.23Å; E62-N65 WeakPolarHBondContact O-CB 3.39Å; E62-N65 PolarHBondContact O-N 3.27Å; E62-N65 VanDerWaalsContact O-N 3.14Å; L63-N65 VanDerWaalsContact C-N 3.35Å; N65-N67 VanDerWaalsContact C-N 3.29Å; N65-N67 PolarHBondContact O-N 3.38Å; N65-G68 PolarHBondContact O-N 2.54Å; N65-Y69 WeakPolarHBondContact O-CD2 3.47Å; N65-V161 HydrophobicContact CB-CG2 4.41Å; N65-V161 WeakPolarHBondContact ND2-CG2 3.43Å
66F98.6Very high97.8Very high0 Ų047.9 Ų47.90%025%0.254CS..Hα-helixtrans-59.6-38.8173.3-89-84000112.4V47 I49 E62 L63 G68 Y69 L70 F73 I80 F110 I138 F159 V161 I164V47-F66 HydrophobicContact CG1-CE1 4.22Å; I49-F66 HydrophobicContact CD1-CB 4.04Å; I49-F66 HydrophobicContact CD1-CD1 3.68Å; I49-F66 HydrophobicContact CD1-CD2 3.57Å; I49-F66 HydrophobicContact CD1-CE1 4.01Å; I49-F66 HydrophobicContact CD1-CE2 3.91Å; I49-F66 HydrophobicContact CD1-CG 3.47Å; I49-F66 VanDerWaalsContact CD1-CG 3.47Å; I49-F66 HydrophobicContact CD1-CZ 4.14Å; E62-F66 WeakPolarHBondContact O-CD2 3.5Å; E62-F66 PolarHBondContact O-N 3.01Å; L63-F66 PolarHBondContact O-N 3.35Å; F66-G68 VanDerWaalsContact C-N 3.26Å; F66-G68 PolarHBondContact O-N 3.1Å; F66-Y69 CarbonylContact O-C 3.51Å; F66-Y69 PolarHBondContact O-N 2.8Å; F66-L70 PolarHBondContact O-N 3.21Å; F66-F73 HydrophobicContact CD1-CE2 4.33Å; F66-F73 HydrophobicContact CE1-CE2 4.48Å; F66-F73 HydrophobicContact CE1-CZ 4.41Å; F66-I80 HydrophobicContact CD1-CD1 4.12Å; F66-F110 HydrophobicContact CB-CE1 4.04Å; F66-F110 HydrophobicContact CB-CZ 4.27Å; F66-I138 HydrophobicContact CE1-CD1 4.33Å; F66-I138 HydrophobicContact CE2-CD1 3.95Å; F66-I138 HydrophobicContact CZ-CD1 3.4Å; F66-I138 VanDerWaalsContact CZ-CD1 3.4Å; F66-F159 HydrophobicContact CE2-CB 4.18Å; F66-F159 HydrophobicContact CE2-CD2 4.3Å; F66-F159 HydrophobicContact CZ-CB 4.36Å; F66-V161 HydrophobicContact CD1-CG1 3.97Å; F66-V161 HydrophobicContact CD1-CG2 4.22Å; F66-V161 HydrophobicContact CD2-CG2 3.88Å; F66-V161 HydrophobicContact CE1-CB 4.48Å; F66-V161 HydrophobicContact CE1-CG1 4.01Å; F66-V161 HydrophobicContact CE1-CG2 4.15Å; F66-V161 HydrophobicContact CE2-CG2 3.8Å; F66-V161 HydrophobicContact CG-CG1 4.48Å; F66-V161 HydrophobicContact CG-CG2 4.08Å; F66-V161 HydrophobicContact CZ-CG2 3.91Å; F66-I164 HydrophobicContact CZ-CG1 4.25Å
67N98.5Very high98Very high28 Ų2847.7 Ų47.715%0.1525%0.253CS..Hα-helixtrans-64-34.3178.3-169.578.7000111.9L63 L64 N65 Y69 L70 N107 V108 H109 F110L63-N67 WeakPolarHBondContact O-CB 3.45Å; L63-N67 PolarHBondContact O-N 2.91Å; L64-N67 PolarHBondContact O-N 3.45Å; N65-N67 VanDerWaalsContact C-N 3.29Å; N65-N67 PolarHBondContact O-N 3.38Å; N67-Y69 PolarHBondContact O-N 2.87Å; N67-L70 VanDerWaalsContact O-CB 3.23Å; N67-L70 WeakPolarHBondContact O-CB 3.44Å; N67-L70 PolarHBondContact O-N 2.86Å; N67-N107 PolarHBondContact ND2-O 3.17Å; N67-V108 HydrophobicContact CB-CG2 4.4Å; N67-V108 WeakPolarHBondContact OD1-CA 3.36Å; N67-H109 PolarHBondContact OD1-N 3.06Å; N67-F110 HydrophobicContact CB-CD1 4.46Å; N67-F110 HydrophobicContact CB-CE1 3.87Å
68G98.3Very high98.1Very high56 Ų5641.6 Ų41.658%0.57723%0.227SC*.Hα-helixtrans-61.6-20.1173.600000114.8L64 N65 F66L64-G68 PolarHBondContact O-N 2.97Å; N65-G68 PolarHBondContact O-N 2.54Å; F66-G68 VanDerWaalsContact C-N 3.26Å; F66-G68 PolarHBondContact O-N 3.1Å
69Y98.6Very high98.3Very high50 Ų5041.7 Ų41.720%0.19623%0.227CC..THydrogen-bonded Turntrans-108.99.4175.1-69.6-94.8000112.7N65 F66 N67 S71 D72 F73 V161 R162N65-Y69 WeakPolarHBondContact O-CD2 3.47Å; F66-Y69 CarbonylContact O-C 3.51Å; F66-Y69 PolarHBondContact O-N 2.8Å; N67-Y69 PolarHBondContact O-N 2.87Å; Y69-S71 VanDerWaalsContact C-N 3.25Å; Y69-S71 PolarHBondContact O-N 2.84Å; Y69-D72 WeakPolarHBondContact O-CB 3.46Å; Y69-D72 PolarHBondContact O-N 3.05Å; Y69-F73 WeakPolarHBondContact O-CD2 3.46Å; Y69-F73 PolarHBondContact O-N 3.23Å; Y69-F73 VanDerWaalsContact O-N 3.17Å; Y69-V161 HydrophobicContact CD1-CG1 4.39Å; Y69-V161 HydrophobicContact CD2-CB 4.01Å; Y69-V161 HydrophobicContact CD2-CG1 3.54Å; Y69-V161 HydrophobicContact CE2-CB 4.23Å; Y69-V161 HydrophobicContact CE2-CG1 4.23Å; Y69-V161 HydrophobicContact CG-CB 4.48Å; Y69-V161 HydrophobicContact CG-CG1 3.63Å; Y69-R162 HydrophobicContact CE1-CG 3.99Å; Y69-R162 PolarHBondContact OH-NE 2.88Å
70L98.6Very high98.4Very high16 Ų1641.7 Ų41.78%0.08423%0.226CC..Hα-helixtrans-56.5-41.8-173.9179.258.7000111.8F66 N67 D72 F73 Q74 I80 H109 F110F66-L70 PolarHBondContact O-N 3.21Å; N67-L70 VanDerWaalsContact O-CB 3.23Å; N67-L70 WeakPolarHBondContact O-CB 3.44Å; N67-L70 PolarHBondContact O-N 2.86Å; L70-D72 PolarHBondContact O-N 2.92Å; L70-F73 PolarHBondContact O-N 3.01Å; L70-Q74 HydrophobicContact CD1-CG 4.33Å; L70-Q74 VanDerWaalsContact O-CG 3.3Å; L70-Q74 WeakPolarHBondContact O-CG 3.29Å; L70-Q74 PolarHBondContact O-N 3.24Å; L70-I80 HydrophobicContact CD1-CD1 4.08Å; L70-H109 HydrophobicContact CD2-CB 3.75Å; L70-F110 HydrophobicContact CD1-CB 4.27Å; L70-F110 HydrophobicContact CD1-CD1 4.31Å
71S98.5Very high98.4Very high77 Ų7741.4 Ų41.454%0.53823%0.225SC..Hα-helixtrans-63.8-38.3176.151.40000113Y69 F73 Q74 E75Y69-S71 VanDerWaalsContact C-N 3.25Å; Y69-S71 PolarHBondContact O-N 2.84Å; S71-F73 VanDerWaalsContact C-N 3.31Å; S71-F73 PolarHBondContact O-N 3.2Å; S71-Q74 PolarHBondContact O-N 2.95Å; S71-E75 WeakPolarHBondContact O-CB 3.45Å; S71-E75 PolarHBondContact O-N 3.22Å
72D98.8Very high98.5Very high53 Ų5337.6 Ų37.628%0.28321%0.207SC..Hα-helixtrans-64.9-36.5179.1-61.7-98.7000111.9Y69 L70 L165Y69-D72 WeakPolarHBondContact O-CB 3.46Å; Y69-D72 PolarHBondContact O-N 3.05Å; L70-D72 PolarHBondContact O-N 2.92Å; D72-L165 HydrophobicContact CB-CD1 4.28Å; D72-L165 HydrophobicContact CB-CD2 3.77Å
73F98.9Very high98.6Very high0 Ų037.6 Ų37.60%021%0.207CC..Hα-helixtrans-70.8-43.8173.4-77.6-79.5000111.3V47 F66 Y69 L70 S71 E75 I76 N77 C78 I80 V161 I164 L165 V168V47-F73 HydrophobicContact CG2-CD1 4.2Å; V47-F73 HydrophobicContact CG2-CE1 3.82Å; F66-F73 HydrophobicContact CD1-CE2 4.33Å; F66-F73 HydrophobicContact CE1-CE2 4.48Å; F66-F73 HydrophobicContact CE1-CZ 4.41Å; Y69-F73 WeakPolarHBondContact O-CD2 3.46Å; Y69-F73 PolarHBondContact O-N 3.23Å; Y69-F73 VanDerWaalsContact O-N 3.17Å; L70-F73 PolarHBondContact O-N 3.01Å; S71-F73 VanDerWaalsContact C-N 3.31Å; S71-F73 PolarHBondContact O-N 3.2Å; F73-E75 VanDerWaalsContact C-N 3.34Å; F73-E75 PolarHBondContact O-N 2.8Å; F73-I76 CarbonylContact O-C 3.57Å; F73-I76 WeakPolarHBondContact O-CG1 3.44Å; F73-I76 PolarHBondContact O-N 3.18Å; F73-I76 VanDerWaalsContact O-N 3.15Å; F73-N77 PolarHBondContact O-N 3.32Å; F73-C78 CarbonylContact C-O 3.55Å; F73-C78 HydrophobicContact CB-CB 4.18Å; F73-C78 WeakPolarHBondContact CB-O 3.38Å; F73-C78 HydrophobicContact CD1-CB 4.05Å; F73-C78 WeakPolarHBondContact O-CA 3.33Å; F73-C78 WeakPolarHBondContact O-CB 3.39Å; F73-C78 PolarHBondContact O-N 3.5Å; F73-I80 HydrophobicContact CB-CD1 4.21Å; F73-I80 HydrophobicContact CB-CG1 4.42Å; F73-I80 HydrophobicContact CD2-CD1 3.5Å; F73-I80 VanDerWaalsContact CD2-CD1 3.5Å; F73-I80 HydrophobicContact CD2-CG1 4.23Å; F73-I80 HydrophobicContact CE2-CD1 4Å; F73-I80 HydrophobicContact CG-CD1 3.94Å; F73-I80 HydrophobicContact CG-CG1 4.22Å; F73-V161 HydrophobicContact CE2-CG1 3.77Å; F73-V161 HydrophobicContact CZ-CG1 4.27Å; F73-I164 HydrophobicContact CE1-CG2 4.15Å; F73-I164 HydrophobicContact CZ-CB 4.3Å; F73-I164 HydrophobicContact CZ-CG2 4.01Å; F73-L165 HydrophobicContact CD1-CD1 3.78Å; F73-L165 HydrophobicContact CD2-CD1 4.29Å; F73-L165 HydrophobicContact CE1-CB 4.12Å; F73-L165 HydrophobicContact CE1-CD1 3.83Å; F73-L165 HydrophobicContact CE2-CB 4.37Å; F73-L165 HydrophobicContact CE2-CD1 4.35Å; F73-L165 HydrophobicContact CG-CD1 4.03Å; F73-L165 HydrophobicContact CZ-CB 3.84Å; F73-L165 HydrophobicContact CZ-CD1 4.13Å; F73-V168 HydrophobicContact CE1-CG2 4.2Å
74Q98.6Very high98.6Very high96 Ų9637.6 Ų37.645%0.44921%0.207SC..Hα-helixtrans-63.9-37.7179.6-73.6174.2-23.600112.6L70 S71 I76 N77 C78L70-Q74 HydrophobicContact CD1-CG 4.33Å; L70-Q74 VanDerWaalsContact O-CG 3.3Å; L70-Q74 WeakPolarHBondContact O-CG 3.29Å; L70-Q74 PolarHBondContact O-N 3.24Å; S71-Q74 PolarHBondContact O-N 2.95Å; Q74-I76 PolarHBondContact O-N 3.31Å; Q74-N77 PolarHBondContact O-N 2.89Å; Q74-C78 PolarHBondContact N-O 3.05Å
75E98.6Very high98.5Very high166 Ų16636.8 Ų36.878%0.77620%0.204SC*.Hα-helixtrans-58.3-31.1176.1-174178.4-179.300112.1S71 F73S71-E75 WeakPolarHBondContact O-CB 3.45Å; S71-E75 PolarHBondContact O-N 3.22Å; F73-E75 VanDerWaalsContact C-N 3.34Å; F73-E75 PolarHBondContact O-N 2.8Å
76I98.4Very high98.5Very high28 Ų2835 Ų3514%0.14419%0.194CC..THydrogen-bonded Turntrans-98.623176.867.5171.6000113.2F73 Q74 C78 L165 V168 K169 Q172F73-I76 CarbonylContact O-C 3.57Å; F73-I76 WeakPolarHBondContact O-CG1 3.44Å; F73-I76 PolarHBondContact O-N 3.18Å; F73-I76 VanDerWaalsContact O-N 3.15Å; Q74-I76 PolarHBondContact O-N 3.31Å; I76-C78 HydrophobicContact CD1-CB 4.44Å; I76-C78 HydrophobicContact CG1-CB 4.01Å; I76-C78 PolarHBondContact O-N 3.16Å; I76-L165 HydrophobicContact CD1-CD1 3.56Å; I76-L165 HydrophobicContact CG1-CD1 4.41Å; I76-V168 HydrophobicContact CD1-CB 4.19Å; I76-V168 HydrophobicContact CD1-CG1 3.68Å; I76-K169 HydrophobicContact CD1-CG 3.71Å; I76-K169 HydrophobicContact CG2-CG 4.38Å; I76-Q172 PolarHBondContact O-NE2 3.22Å; I76-Q172 PolarHBondContact O-OE1 3.23Å
77N98.5Very high98.5Very high76 Ų7636.3 Ų36.341%0.40620%0.203SC..THydrogen-bonded Turntrans54.838.9-179.2-169.944.7000113.1G43 K44 Y45 F73 Q74G43-N77 PolarHBondContact O-ND2 2.89Å; K44-N77 WeakPolarHBondContact CG-OD1 3.34Å; Y45-N77 PolarHBondContact N-O 2.72Å; F73-N77 PolarHBondContact O-N 3.32Å; Q74-N77 PolarHBondContact O-N 2.89Å
78C98.8Very high98.5Very high0 Ų035.5 Ų35.50%020%0.199CC..EExtended strand (participates in β ladder)trans-117.4129.9173.8-174.10000110.1Y45 F73 Q74 I76 V168Y45-C78 CarbonylContact O-C 3.6Å; Y45-C78 VanDerWaalsContact O-CA 3.3Å; Y45-C78 WeakPolarHBondContact O-CA 3.16Å; F73-C78 CarbonylContact C-O 3.55Å; F73-C78 HydrophobicContact CB-CB 4.18Å; F73-C78 WeakPolarHBondContact CB-O 3.38Å; F73-C78 HydrophobicContact CD1-CB 4.05Å; F73-C78 WeakPolarHBondContact O-CA 3.33Å; F73-C78 WeakPolarHBondContact O-CB 3.39Å; F73-C78 PolarHBondContact O-N 3.5Å; Q74-C78 PolarHBondContact N-O 3.05Å; I76-C78 HydrophobicContact CD1-CB 4.44Å; I76-C78 HydrophobicContact CG1-CB 4.01Å; I76-C78 PolarHBondContact O-N 3.16Å; C78-V168 HydrophobicContact CB-CG1 4.11Å
79E98.7Very high98.5Very high36 Ų3637.9 Ų37.917%0.16820%0.195CC..EExtended strand (participates in β ladder)trans-99.5160.2173.5-59.4-67.8172.700110.5Y41 K44 Y45 L46 V47Y41-E79 HydrophobicContact CD1-CB 3.71Å; Y41-E79 HydrophobicContact CD1-CG 3.87Å; Y41-E79 HydrophobicContact CE1-CB 3.62Å; Y41-E79 HydrophobicContact CE1-CG 3.97Å; K44-E79 HydrophobicContact CD-CG 3.61Å; K44-E79 IonicContact NZ-OE1 2.87Å; K44-E79 PolarHBondContact NZ-OE1 3.36Å; Y45-E79 PolarHBondContact O-N 3.4Å; L46-E79 WeakPolarHBondContact CA-O 3.46Å; L46-E79 HydrophobicContact CD1-CB 4.11Å; V47-E79 PolarHBondContact N-O 2.89Å
80I98.8Very high98.5Very high0 Ų036.7 Ų36.70%019%0.194CC..EExtended strand (participates in β ladder)trans-117.3146.2172-63.4161.9000108.1V47 I49 F66 L70 F73 F110 P111V47-I80 HydrophobicContact CB-CG1 4.17Å; V47-I80 WeakPolarHBondContact O-CA 3.43Å; I49-I80 HydrophobicContact CD1-CG2 3.7Å; I49-I80 HydrophobicContact CG1-CG2 4.37Å; F66-I80 HydrophobicContact CD1-CD1 4.12Å; L70-I80 HydrophobicContact CD1-CD1 4.08Å; F73-I80 HydrophobicContact CB-CD1 4.21Å; F73-I80 HydrophobicContact CB-CG1 4.42Å; F73-I80 HydrophobicContact CD2-CD1 3.5Å; F73-I80 VanDerWaalsContact CD2-CD1 3.5Å; F73-I80 HydrophobicContact CD2-CG1 4.23Å; F73-I80 HydrophobicContact CE2-CD1 4Å; F73-I80 HydrophobicContact CG-CD1 3.94Å; F73-I80 HydrophobicContact CG-CG1 4.22Å; I80-F110 HydrophobicContact CB-CB 4.15Å; I80-F110 HydrophobicContact CB-CD1 4.22Å; I80-F110 HydrophobicContact CB-CG 4.14Å; I80-F110 HydrophobicContact CG2-CB 4.33Å; I80-F110 HydrophobicContact CG2-CD1 3.93Å; I80-F110 HydrophobicContact CG2-CD2 3.99Å; I80-F110 HydrophobicContact CG2-CE1 4.17Å; I80-F110 HydrophobicContact CG2-CE2 4.25Å; I80-F110 HydrophobicContact CG2-CG 3.83Å; I80-F110 HydrophobicContact CG2-CZ 4.33Å; I80-F110 WeakPolarHBondContact O-CB 3.33Å; I80-P111 WeakPolarHBondContact O-CD 3.36Å
81L98.8Very high98.5Very high0 Ų036 Ų360%019%0.19CC..EExtended strand (participates in β ladder)trans-142157160.960.179.9000110.3F23 T36 Y41 L46 V47 A48 I49 I83 P111 L113F23-L81 HydrophobicContact CE2-CD2 4.23Å; F23-L81 HydrophobicContact CZ-CD2 3.94Å; T36-L81 HydrophobicContact CG2-CD2 4.46Å; Y41-L81 HydrophobicContact CD2-CD2 4.4Å; Y41-L81 HydrophobicContact CE2-CD2 3.62Å; L46-L81 HydrophobicContact CD1-CD2 3.8Å; L46-L81 HydrophobicContact CD1-CG 3.86Å; L46-L81 HydrophobicContact CD2-CD2 3.91Å; L46-L81 HydrophobicContact CG-CD2 4.35Å; L46-L81 HydrophobicContact CG-CG 4.5Å; V47-L81 PolarHBondContact O-N 3.47Å; A48-L81 HydrophobicContact CB-CD1 3.7Å; A48-L81 HydrophobicContact CB-CG 4.39Å; I49-L81 PolarHBondContact N-O 2.73Å; L81-I83 HydrophobicContact CD1-CD1 3.43Å; L81-I83 VanDerWaalsContact CD1-CD1 3.43Å; L81-I83 HydrophobicContact CD1-CG1 3.56Å; L81-P111 HydrophobicContact CB-CB 4.43Å; L81-L113 HydrophobicContact CB-CD1 4.13Å; L81-L113 HydrophobicContact CD1-CD2 4.38Å; L81-L113 HydrophobicContact CD2-CD2 4.29Å
82A98.8Very high98.5Very high0 Ų034.7 Ų34.70%018%0.177CC..EExtended strand (participates in β ladder)trans-122137.6174.900000111I49 Y51 L63 F110 P111 L112 L113I49-A82 HydrophobicContact CB-CB 4.37Å; I49-A82 CarbonylContact O-C 3.46Å; I49-A82 VanDerWaalsContact O-CA 3.23Å; I49-A82 WeakPolarHBondContact O-CA 3.44Å; Y51-A82 HydrophobicContact CD1-CB 4.04Å; Y51-A82 HydrophobicContact CE1-CB 3.71Å; L63-A82 HydrophobicContact CD2-CB 3.67Å; L63-A82 HydrophobicContact CG-CB 4.17Å; A82-F110 HydrophobicContact CB-CD2 4.41Å; A82-F110 HydrophobicContact CB-CE2 3.84Å; A82-P111 PolarHBondContact N-O 3.46Å; A82-L112 HydrophobicContact CB-CD2 4.03Å; A82-L112 CarbonylContact O-C 3.55Å; A82-L113 PolarHBondContact O-N 3.4Å
83I98.8Very high98.5Very high0 Ų034.8 Ų34.80%019%0.185CC..EExtended strand (participates in β ladder)trans-126.3133-175.5-58.4156.3000108.3A48 I49 F50 Y51 L81 L113 D115 I120A48-I83 HydrophobicContact CB-CD1 4.47Å; I49-I83 PolarHBondContact O-N 3.49Å; F50-I83 WeakPolarHBondContact CA-O 3.44Å; F50-I83 HydrophobicContact CD1-CB 3.9Å; F50-I83 HydrophobicContact CD1-CD1 4.37Å; F50-I83 HydrophobicContact CD1-CG2 3.95Å; F50-I83 HydrophobicContact CE1-CB 3.95Å; F50-I83 HydrophobicContact CE1-CD1 3.72Å; F50-I83 HydrophobicContact CE1-CG1 4.45Å; F50-I83 HydrophobicContact CE1-CG2 3.79Å; F50-I83 HydrophobicContact CE2-CD1 3.95Å; F50-I83 HydrophobicContact CG-CB 4.47Å; F50-I83 HydrophobicContact CZ-CD1 3.48Å; F50-I83 VanDerWaalsContact CZ-CD1 3.48Å; Y51-I83 WeakPolarHBondContact CD1-O 3.32Å; Y51-I83 PolarHBondContact N-O 2.89Å; Y51-I83 VanDerWaalsContact N-O 3.08Å; L81-I83 HydrophobicContact CD1-CD1 3.43Å; L81-I83 VanDerWaalsContact CD1-CD1 3.43Å; L81-I83 HydrophobicContact CD1-CG1 3.56Å; I83-L113 HydrophobicContact CB-CB 4.47Å; I83-L113 HydrophobicContact CG1-CB 3.87Å; I83-L113 HydrophobicContact CG1-CD2 3.99Å; I83-L113 HydrophobicContact CG1-CG 4.48Å; I83-D115 HydrophobicContact CG2-CB 3.89Å; I83-I120 HydrophobicContact CD1-CG2 4.21Å; I83-I120 HydrophobicContact CG2-CB 4.43Å; I83-I120 HydrophobicContact CG2-CD1 4.39Å; I83-I120 HydrophobicContact CG2-CG2 4.39Å
84S98Very high98.5Very high0 Ų034.8 Ų34.80%019%0.185CC..EExtended strand (participates in β ladder)trans-148.6168.216966.70000111.6Y51 D86 H91 L113 D115Y51-S84 VanDerWaalsContact CE2-CB 3.49Å; Y51-S84 WeakPolarHBondContact CE2-OG 3.42Å; Y51-S84 WeakPolarHBondContact O-CB 3.43Å; Y51-S84 PolarHBondContact OH-OG 3.14Å; S84-D86 PolarHBondContact O-N 2.95Å; S84-D86 VanDerWaalsContact O-N 3.16Å; S84-H91 PolarHBondContact OG-CE1 3.28Å; S84-H91 VanDerWaalsContact OG-CE1 3.28Å; S84-L113 PolarHBondContact N-O 2.96Å; S84-D115 WeakPolarHBondContact O-CA 3.26Å; S84-D115 WeakPolarHBondContact O-CB 3.48Å; S84-D115 PolarHBondContact O-N 3.19Å
85P97.6Very high98.5Very high25 Ų2531 Ų3116%0.16217%0.167CC..SBendtrans-70.9-4.6-179.8-18.936.1000114.1P52 D115 K116 M118 A134P52-P85 WeakPolarHBondContact O-CD 3.42Å; P85-D115 WeakPolarHBondContact CA-O 3.46Å; P85-K116 WeakPolarHBondContact O-CA 3.42Å; P85-M118 HydrophobicContact CB-SD 3.41Å; P85-M118 WeakPolarHBondContact CB-SD 3.37Å; P85-M118 HydrophobicContact CG-CE 4.14Å; P85-M118 HydrophobicContact CG-SD 3.2Å; P85-M118 WeakPolarHBondContact CG-SD 3.24Å; P85-A134 HydrophobicContact CG-CB 4.28Å
86D98Very high98.5Very high28 Ų2826.4 Ų26.415%0.1515%0.152CC..SBendtrans-66.7151179.9-86.8-80000112.3S53 N54 S84 S90 E114S53-D86 WeakPolarHBondContact CA-OD2 3.37Å; S53-D86 WeakPolarHBondContact CB-OD2 3.35Å; S53-D86 PolarHBondContact OG-OD2 3.46Å; N54-D86 VanDerWaalsContact CG-CG 3.49Å; N54-D86 PolarHBondContact N-OD2 2.74Å; N54-D86 WeakPolarHBondContact ND2-CB 3.33Å; S84-D86 PolarHBondContact O-N 2.95Å; S84-D86 VanDerWaalsContact O-N 3.16Å; D86-S90 WeakPolarHBondContact OD1-CB 3.34Å; D86-S90 PolarHBondContact OD1-OG 3.37Å; D86-E114 WeakPolarHBondContact O-CG 3.32Å
87S98Very high98.5Very high27 Ų2725.7 Ų25.719%0.18915%0.151CC..  trans-76.2161.417785.60000112.3E89 S90 H91 E114S87-E89 WeakPolarHBondContact CB-OE2 3.49Å; S87-E89 PolarHBondContact O-N 2.85Å; S87-E89 PolarHBondContact OG-N 3.06Å; S87-E89 PolarHBondContact OG-OE2 2.89Å; S87-S90 WeakPolarHBondContact O-CA 3.21Å; S87-S90 VanDerWaalsContact O-CB 3.3Å; S87-S90 WeakPolarHBondContact O-CB 3.42Å; S87-S90 PolarHBondContact O-N 3.22Å; S87-S90 PolarHBondContact OG-N 3.2Å; S87-H91 PolarHBondContact O-N 3.06Å; S87-E114 WeakPolarHBondContact CA-OE1 3.37Å; S87-E114 WeakPolarHBondContact CB-OE1 3.39Å
88L98.4Very high98.5Very high11 Ų1124.4 Ų24.46%0.05815%0.147CC..Hα-helixtrans-56.7-37.2175.1-17866.3000112.2K26 S27 L28 K33 S90 H91 I92 E114K26-L88 HydrophobicContact CB-CD2 4.18Å; K26-L88 HydrophobicContact CD-CD2 4.09Å; S27-L88 WeakPolarHBondContact O-CD1 3.48Å; L28-L88 HydrophobicContact CB-CD1 4Å; K33-L88 HydrophobicContact CD-CD2 4.24Å; K33-L88 HydrophobicContact CG-CD2 4.18Å; L88-S90 VanDerWaalsContact C-N 3.35Å; L88-H91 WeakPolarHBondContact O-CB 3.23Å; L88-H91 PolarHBondContact O-N 3.38Å; L88-I92 HydrophobicContact CG-CD1 4.2Å; L88-I92 WeakPolarHBondContact O-CD1 3.35Å; L88-I92 WeakPolarHBondContact O-CG1 3.36Å; L88-I92 PolarHBondContact O-N 3.11Å; L88-E114 PolarHBondContact N-OE1 3.48Å
89E98.3Very high98.4Very high106 Ų10627.9 Ų27.950%0.49517%0.165SC..Hα-helixtrans-66.3-37.9176.6-59.673.3-15500111.9S87 H91 I92 A93S87-E89 WeakPolarHBondContact CB-OE2 3.49Å; S87-E89 PolarHBondContact O-N 2.85Å; S87-E89 PolarHBondContact OG-N 3.06Å; S87-E89 PolarHBondContact OG-OE2 2.89Å; E89-H91 VanDerWaalsContact C-N 3.35Å; E89-I92 PolarHBondContact O-N 2.93Å; E89-A93 PolarHBondContact O-N 3.48Å
90S98.2Very high98.3Very high26 Ų2634 Ų3418%0.18219%0.193CC..Hα-helixtrans-61.7-44172.3-175.20000110.6N54 D86 S87 L88 I92 A93 W94N54-S90 VanDerWaalsContact ND2-C 3.3Å; N54-S90 PolarHBondContact ND2-O 3.06Å; N54-S90 PolarHBondContact ND2-OG 3.01Å; D86-S90 WeakPolarHBondContact OD1-CB 3.34Å; D86-S90 PolarHBondContact OD1-OG 3.37Å; S87-S90 WeakPolarHBondContact O-CA 3.21Å; S87-S90 VanDerWaalsContact O-CB 3.3Å; S87-S90 WeakPolarHBondContact O-CB 3.42Å; S87-S90 PolarHBondContact O-N 3.22Å; S87-S90 PolarHBondContact OG-N 3.2Å; L88-S90 VanDerWaalsContact C-N 3.35Å; S90-I92 VanDerWaalsContact C-N 3.32Å; S90-I92 PolarHBondContact O-N 3.25Å; S90-A93 PolarHBondContact O-N 2.89Å; S90-W94 VanDerWaalsContact O-CB 3.28Å; S90-W94 WeakPolarHBondContact O-CB 3.38Å; S90-W94 PolarHBondContact O-N 2.84Å
91H98.6Very high98.3Very high0 Ų041.4 Ų41.40%023%0.225CC..Hα-helixtrans-58.7-41.4175.8-69-23.6000112.7L28 Y51 N54 S84 S87 L88 E89 W94 Y95 L112 L113L28-H91 HydrophobicContact CB-CB 4.38Å; L28-H91 HydrophobicContact CD2-CB 4.28Å; Y51-H91 PolarHBondContact OH-CE1 2.99Å; N54-H91 PolarHBondContact ND2-N 3.17Å; N54-H91 PolarHBondContact ND2-ND1 3Å; N54-H91 PolarHBondContact OD1-CE1 3.38Å; N54-H91 PolarHBondContact OD1-ND1 2.99Å; S84-H91 PolarHBondContact OG-CE1 3.28Å; S84-H91 VanDerWaalsContact OG-CE1 3.28Å; S87-H91 PolarHBondContact O-N 3.06Å; L88-H91 WeakPolarHBondContact O-CB 3.23Å; L88-H91 PolarHBondContact O-N 3.38Å; E89-H91 VanDerWaalsContact C-N 3.35Å; H91-W94 PolarHBondContact O-N 2.92Å; H91-Y95 WeakPolarHBondContact O-CB 3.33Å; H91-Y95 PolarHBondContact O-N 2.94Å; H91-L112 HydrophobicContact CB-CB 4.42Å; H91-L112 HydrophobicContact CB-CD1 4.44Å; H91-L113 PolarHBondContact NE2-O 3.42Å
92I98.6Very high98.2Very high50 Ų5044.2 Ų44.226%0.25624%0.24SC..Hα-helixtrans-66.5-47178.8-67158.8000111L28 K33 L88 E89 S90 W94 Y95 C96L28-I92 HydrophobicContact CD1-CG1 3.75Å; L28-I92 HydrophobicContact CD2-CB 4.43Å; L28-I92 HydrophobicContact CD2-CG1 3.86Å; L28-I92 HydrophobicContact CG-CG1 4.36Å; K33-I92 HydrophobicContact CD-CD1 4.33Å; K33-I92 HydrophobicContact CG-CD1 4.3Å; L88-I92 HydrophobicContact CG-CD1 4.2Å; L88-I92 WeakPolarHBondContact O-CD1 3.35Å; L88-I92 WeakPolarHBondContact O-CG1 3.36Å; L88-I92 PolarHBondContact O-N 3.11Å; E89-I92 PolarHBondContact O-N 2.93Å; S90-I92 VanDerWaalsContact C-N 3.32Å; S90-I92 PolarHBondContact O-N 3.25Å; I92-W94 VanDerWaalsContact C-N 3.26Å; I92-W94 PolarHBondContact O-N 3.44Å; I92-Y95 PolarHBondContact O-N 2.81Å; I92-C96 PolarHBondContact O-N 2.91Å; I92-C96 VanDerWaalsContact O-N 3.13Å
93A98.6Very high98.2Very high55 Ų5544.2 Ų44.246%0.45524%0.24SC..Hα-helixtrans-61-38.7176.900000111.5F55 E89 S90 A97F55-A93 HydrophobicContact CZ-CB 4.28Å; E89-A93 PolarHBondContact O-N 3.48Å; S90-A93 PolarHBondContact O-N 2.89Å; A93-A97 VanDerWaalsContact O-CB 3.27Å; A93-A97 WeakPolarHBondContact O-CB 3.39Å; A93-A97 PolarHBondContact O-N 2.78Å; A93-A97 VanDerWaalsContact O-N 3.13Å
94W98.6Very high98.2Very high0 Ų044.2 Ų44.20%024%0.24CC..Hα-helixtrans-71.3-42179-172.543.4000112.8Y51 N54 F55 S60 L63 S90 H91 I92 C96 A97 N102 L104 L112Y51-W94 HydrophobicContact CD2-CH2 4.49Å; Y51-W94 AromaticContact CE2-CH2 3.82Å; Y51-W94 HydrophobicContact CE2-CH2 3.82Å; Y51-W94 AromaticContact CE2-CZ3 3.75Å; Y51-W94 HydrophobicContact CE2-CZ3 3.75Å; Y51-W94 AromaticContact CZ-CZ3 3.67Å; Y51-W94 WeakPolarHBondContact OH-CZ3 3.48Å; N54-W94 HydrophobicContact CB-CB 4.08Å; N54-W94 HydrophobicContact CB-CD2 3.81Å; N54-W94 HydrophobicContact CB-CE3 4.03Å; N54-W94 HydrophobicContact CB-CG 3.84Å; N54-W94 VanDerWaalsContact CG-CE3 3.49Å; N54-W94 WeakPolarHBondContact OD1-CZ3 3.38Å; F55-W94 AromaticContact CD1-CD1 3.65Å; F55-W94 HydrophobicContact CD2-CB 4.27Å; F55-W94 HydrophobicContact CD2-CG 4.31Å; F55-W94 HydrophobicContact CE1-CB 4.35Å; F55-W94 AromaticContact CE1-CD1 3.78Å; F55-W94 HydrophobicContact CE1-CG 4.47Å; F55-W94 HydrophobicContact CE2-CB 3.69Å; F55-W94 HydrophobicContact CE2-CG 4.19Å; F55-W94 AromaticContact CG-CD1 3.79Å; F55-W94 HydrophobicContact CZ-CB 3.75Å; F55-W94 HydrophobicContact CZ-CG 4.29Å; S60-W94 WeakPolarHBondContact OG-CZ2 3.38Å; S60-W94 PolarHBondContact OG-NE1 3.06Å; L63-W94 HydrophobicContact CD1-CH2 4.49Å; L63-W94 HydrophobicContact CD2-CH2 3.62Å; L63-W94 HydrophobicContact CD2-CZ3 3.73Å; L63-W94 HydrophobicContact CG-CH2 4.45Å; S90-W94 VanDerWaalsContact O-CB 3.28Å; S90-W94 WeakPolarHBondContact O-CB 3.38Å; S90-W94 PolarHBondContact O-N 2.84Å; H91-W94 PolarHBondContact O-N 2.92Å; I92-W94 VanDerWaalsContact C-N 3.26Å; I92-W94 PolarHBondContact O-N 3.44Å; W94-C96 PolarHBondContact O-N 3.39Å; W94-A97 PolarHBondContact O-N 3.43Å; W94-N102 VanDerWaalsContact CD1-O 3.26Å; W94-N102 PolarHBondContact NE1-O 2.89Å; W94-L104 HydrophobicContact CD2-CD1 3.83Å; W94-L104 HydrophobicContact CD2-CD2 4.41Å; W94-L104 HydrophobicContact CD2-CG 3.87Å; W94-L104 HydrophobicContact CE3-CD1 3.6Å; W94-L104 HydrophobicContact CE3-CG 4.16Å; W94-L104 HydrophobicContact CG-CG 4.38Å; W94-L104 HydrophobicContact CH2-CD1 4.16Å; W94-L104 HydrophobicContact CH2-CD2 4.01Å; W94-L104 HydrophobicContact CH2-CG 4.37Å; W94-L104 HydrophobicContact CZ2-CD1 4.33Å; W94-L104 HydrophobicContact CZ2-CD2 3.67Å; W94-L104 HydrophobicContact CZ2-CG 4.07Å; W94-L104 HydrophobicContact CZ3-CD1 3.77Å; W94-L104 HydrophobicContact CZ3-CD2 4.47Å; W94-L104 HydrophobicContact CZ3-CG 4.39Å; W94-L104 PolarHBondContact O-N 3.32Å; W94-L112 HydrophobicContact CE3-CD1 4.29Å; W94-L112 HydrophobicContact CZ3-CD1 4.46Å; W94-L112 HydrophobicContact CZ3-CD2 4.48Å
95Y98.7Very high98.2Very high17 Ų1747.9 Ų47.97%0.06726%0.26CS..Hα-helixtrans-57.5-47.1176177.6-98.5000111.7L28 S30 H91 I92 D105 E106 V108L28-Y95 HydrophobicContact CD2-CD1 4.4Å; L28-Y95 HydrophobicContact CD2-CD2 4.49Å; L28-Y95 HydrophobicContact CD2-CG 3.94Å; S30-Y95 WeakPolarHBondContact CA-OH 3.47Å; H91-Y95 WeakPolarHBondContact O-CB 3.33Å; H91-Y95 PolarHBondContact O-N 2.94Å; I92-Y95 PolarHBondContact O-N 2.81Å; Y95-D105 PolarHBondContact O-N 2.87Å; Y95-E106 HydrophobicContact CD1-CB 4.48Å; Y95-E106 HydrophobicContact CD1-CG 4.04Å; Y95-E106 HydrophobicContact CE1-CB 3.73Å; Y95-E106 HydrophobicContact CE1-CG 3.57Å; Y95-E106 HydrophobicContact CE2-CB 4.3Å; Y95-E106 VanDerWaalsContact CZ-CA 3.46Å; Y95-E106 PolarHBondContact O-N 2.92Å; Y95-E106 PolarHBondContact OH-O 3.48Å; Y95-V108 WeakPolarHBondContact CE2-O 3.48Å
96C98.3Very high98.2Very high69 Ų6951.8 Ų51.847%0.46628%0.276SS..Hα-helixtrans-81.1-11.9179.6-64.50000114.3I92 W94I92-C96 PolarHBondContact O-N 2.91Å; I92-C96 VanDerWaalsContact O-N 3.13Å; W94-C96 PolarHBondContact O-N 3.39Å
97A98.5Very high98.1Very high14 Ų1453.8 Ų53.812%0.11629%0.287CS..SBendtrans-72.8145.7-17800000111.1F55 A93 W94 G103 L104 D105F55-A97 HydrophobicContact CE1-CB 3.66Å; F55-A97 HydrophobicContact CZ-CB 4.3Å; A93-A97 VanDerWaalsContact O-CB 3.27Å; A93-A97 WeakPolarHBondContact O-CB 3.39Å; A93-A97 PolarHBondContact O-N 2.78Å; A93-A97 VanDerWaalsContact O-N 3.13Å; W94-A97 PolarHBondContact O-N 3.43Å; A97-G103 CarbonylContact O-C 3.38Å; A97-G103 VanDerWaalsContact O-CA 3.25Å; A97-G103 WeakPolarHBondContact O-CA 3.43Å; A97-L104 PolarHBondContact O-N 2.95Å; A97-D105 WeakPolarHBondContact O-CA 3.46Å; A97-D105 PolarHBondContact O-N 3.04Å
98P98.2Very high98.2Very high49 Ų4952.5 Ų52.532%0.31828%0.278SS..  trans-70.6149.217929.1-35.5000111.7Q100 K101 G103P98-Q100 PolarHBondContact O-N 2.89Å; P98-Q100 VanDerWaalsContact O-N 3.11Å; P98-K101 HydrophobicContact CG-CB 4.25Å; P98-K101 HydrophobicContact CG-CD 4.13Å; P98-K101 HydrophobicContact CG-CG 4.13Å; P98-K101 PolarHBondContact O-N 2.92Å; P98-G103 WeakPolarHBondContact O-CA 3.46Å; P98-G103 PolarHBondContact O-N 2.73Å
99I97.6Very high98.2Very high73 Ų7355.8 Ų55.837%0.37429%0.293SS..G310 helixtrans-53.3-35.8179.1-66.8169.4000112L64 K101 N102 D105L64-I99 HydrophobicContact CD1-CD1 4.37Å; L64-I99 HydrophobicContact CD1-CG1 4.24Å; I99-K101 PolarHBondContact O-N 2.87Å; I99-K101 VanDerWaalsContact O-N 3.09Å; I99-N102 WeakPolarHBondContact O-CA 3.2Å; I99-N102 PolarHBondContact O-N 3.4Å; I99-D105 HydrophobicContact CD1-CB 4.23Å; I99-D105 HydrophobicContact CG1-CB 3.81Å
100Q97.2Very high98.2Very high164 Ų16450.9 Ų50.977%0.76627%0.27SS*.G310 helixtrans-64.3-17-180-62.574.628.100113.3P98P98-Q100 PolarHBondContact O-N 2.89Å; P98-Q100 VanDerWaalsContact O-N 3.11Å
101K97.7Very high98.2Very high155 Ų15549.8 Ų49.867%0.67426%0.262SS*.G310 helixtrans-106.625.3173.5-65.1-174.1177.5179.10112.1P98 I99 G103P98-K101 HydrophobicContact CG-CB 4.25Å; P98-K101 HydrophobicContact CG-CD 4.13Å; P98-K101 HydrophobicContact CG-CG 4.13Å; P98-K101 PolarHBondContact O-N 2.92Å; I99-K101 PolarHBondContact O-N 2.87Å; I99-K101 VanDerWaalsContact O-N 3.09Å; K101-G103 PolarHBondContact O-N 3.02Å
102N97.9Very high98.2Very high59 Ų5949.9 Ų49.932%0.31626%0.263SS..THydrogen-bonded Turntrans55.135.6-171.4-51.3-32000112.2F55 S60 W94 I99F55-N102 VanDerWaalsContact O-CB 3.26Å; F55-N102 WeakPolarHBondContact O-CB 3.23Å; F55-N102 PolarHBondContact O-ND2 3.5Å; S60-N102 PolarHBondContact OG-O 2.89Å; W94-N102 VanDerWaalsContact CD1-O 3.26Å; W94-N102 PolarHBondContact NE1-O 2.89Å; I99-N102 WeakPolarHBondContact O-CA 3.2Å; I99-N102 PolarHBondContact O-N 3.4Å
103G98.3Very high98.2Very high0 Ų047.5 Ų47.50%025%0.25CS..  trans-90.7179.5170.200000112.3A97 P98 K101A97-G103 CarbonylContact O-C 3.38Å; A97-G103 VanDerWaalsContact O-CA 3.25Å; A97-G103 WeakPolarHBondContact O-CA 3.43Å; P98-G103 WeakPolarHBondContact O-CA 3.46Å; P98-G103 PolarHBondContact O-N 2.73Å; K101-G103 PolarHBondContact O-N 3.02Å
104L98.5Very high98.2Very high0 Ų045.8 Ų45.80%023%0.233CC..  trans-99.7-12178.9-57.3176.2000113.4L64 W94 A97 E106 N107 V108 L112L64-L104 HydrophobicContact CD2-CD2 4.46Å; L64-L104 HydrophobicContact CG-CD2 4.21Å; W94-L104 HydrophobicContact CD2-CD1 3.83Å; W94-L104 HydrophobicContact CD2-CD2 4.41Å; W94-L104 HydrophobicContact CD2-CG 3.87Å; W94-L104 HydrophobicContact CE3-CD1 3.6Å; W94-L104 HydrophobicContact CE3-CG 4.16Å; W94-L104 HydrophobicContact CG-CG 4.38Å; W94-L104 HydrophobicContact CH2-CD1 4.16Å; W94-L104 HydrophobicContact CH2-CD2 4.01Å; W94-L104 HydrophobicContact CH2-CG 4.37Å; W94-L104 HydrophobicContact CZ2-CD1 4.33Å; W94-L104 HydrophobicContact CZ2-CD2 3.67Å; W94-L104 HydrophobicContact CZ2-CG 4.07Å; W94-L104 HydrophobicContact CZ3-CD1 3.77Å; W94-L104 HydrophobicContact CZ3-CD2 4.47Å; W94-L104 HydrophobicContact CZ3-CG 4.39Å; W94-L104 PolarHBondContact O-N 3.32Å; A97-L104 PolarHBondContact O-N 2.95Å; L104-E106 PolarHBondContact O-N 2.96Å; L104-E106 VanDerWaalsContact O-N 3.16Å; L104-N107 WeakPolarHBondContact O-CB 3.33Å; L104-N107 PolarHBondContact O-N 3.22Å; L104-N107 PolarHBondContact O-ND2 3.48Å; L104-V108 HydrophobicContact CB-CG2 4.15Å; L104-V108 HydrophobicContact CD1-CB 4.02Å; L104-V108 HydrophobicContact CD1-CG2 3.81Å; L104-V108 HydrophobicContact CD2-CG2 3.83Å; L104-V108 HydrophobicContact CG-CG2 4.14Å; L104-L112 HydrophobicContact CD1-CD1 3.84Å
105D97.6Very high98.2Very high78 Ų7846.1 Ų46.142%0.41724%0.235SC..THydrogen-bonded Turntrans48.641.1179.5-162.240.7000112.8Y95 A97 I99 N107Y95-D105 PolarHBondContact O-N 2.87Å; A97-D105 WeakPolarHBondContact O-CA 3.46Å; A97-D105 PolarHBondContact O-N 3.04Å; I99-D105 HydrophobicContact CD1-CB 4.23Å; I99-D105 HydrophobicContact CG1-CB 3.81Å; D105-N107 PolarHBondContact O-N 3.28Å; D105-N107 VanDerWaalsContact O-N 3.11Å; D105-N107 PolarHBondContact O-ND2 3.4Å
106E98Very high97.9Very high107 Ų10751.7 Ų51.750%0.526%0.259SS..THydrogen-bonded Turntrans62.213.8-178.4-49.3-171.6-179.300115.4Y95 L104 V108 H109Y95-E106 HydrophobicContact CD1-CB 4.48Å; Y95-E106 HydrophobicContact CD1-CG 4.04Å; Y95-E106 HydrophobicContact CE1-CB 3.73Å; Y95-E106 HydrophobicContact CE1-CG 3.57Å; Y95-E106 HydrophobicContact CE2-CB 4.3Å; Y95-E106 VanDerWaalsContact CZ-CA 3.46Å; Y95-E106 PolarHBondContact O-N 2.92Å; Y95-E106 PolarHBondContact OH-O 3.48Å; L104-E106 PolarHBondContact O-N 2.96Å; L104-E106 VanDerWaalsContact O-N 3.16Å; E106-V108 PolarHBondContact O-N 2.67Å; E106-H109 PolarHBondContact O-CE1 3.26Å
107N97.2Very high97.7Very high69 Ų6953.4 Ų53.437%0.36926%0.264SS..  trans-97.628.7-175-63-62.5000114.2L64 N67 L104 D105L64-N107 HydrophobicContact CD2-CB 3.85Å; N67-N107 PolarHBondContact ND2-O 3.17Å; L104-N107 WeakPolarHBondContact O-CB 3.33Å; L104-N107 PolarHBondContact O-N 3.22Å; L104-N107 PolarHBondContact O-ND2 3.48Å; D105-N107 PolarHBondContact O-N 3.28Å; D105-N107 VanDerWaalsContact O-N 3.11Å; D105-N107 PolarHBondContact O-ND2 3.4Å
108V98.2Very high97.5Very high1 Ų153.7 Ų53.71%0.00626%0.263CS..  trans-127.3114.1172.1173.20000109.8L63 L64 N67 Y95 L104 E106 F110 L112L63-V108 HydrophobicContact CB-CG2 4.36Å; L64-V108 HydrophobicContact CD2-CG2 4.17Å; N67-V108 HydrophobicContact CB-CG2 4.4Å; N67-V108 WeakPolarHBondContact OD1-CA 3.36Å; Y95-V108 WeakPolarHBondContact CE2-O 3.48Å; L104-V108 HydrophobicContact CB-CG2 4.15Å; L104-V108 HydrophobicContact CD1-CB 4.02Å; L104-V108 HydrophobicContact CD1-CG2 3.81Å; L104-V108 HydrophobicContact CD2-CG2 3.83Å; L104-V108 HydrophobicContact CG-CG2 4.14Å; E106-V108 PolarHBondContact O-N 2.67Å; V108-F110 HydrophobicContact CG1-CD1 4.12Å; V108-F110 HydrophobicContact CG1-CD2 3.78Å; V108-F110 HydrophobicContact CG1-CE1 3.86Å; V108-F110 HydrophobicContact CG1-CE2 3.48Å; V108-F110 VanDerWaalsContact CG1-CE2 3.48Å; V108-F110 HydrophobicContact CG1-CG 4.09Å; V108-F110 HydrophobicContact CG1-CZ 3.53Å; V108-L112 HydrophobicContact CG1-CD2 4.07Å
109H98.3Very high97.4Very high79 Ų7960.3 Ų60.337%0.36628%0.282SS..  trans-105.1-9.8-170.5-58.8-56.7000114.5Q29 S30 N67 L70 E106Q29-H109 WeakPolarHBondContact CG-O 3.45Å; Q29-H109 PolarHBondContact NE2-O 2.98Å; S30-H109 WeakPolarHBondContact OG-CA 3.33Å; S30-H109 PolarHBondContact OG-ND1 2.88Å; S30-H109 PolarHBondContact OG-O 3.17Å; N67-H109 PolarHBondContact OD1-N 3.06Å; L70-H109 HydrophobicContact CD2-CB 3.75Å; E106-H109 PolarHBondContact O-CE1 3.26Å
110F98.7Very high97.4Very high3 Ų357.4 Ų57.41%0.01327%0.267CS..SBendtrans-82.7159168.855.4-104.7000111.7L63 F66 N67 L70 I80 A82 V108 L112L63-F110 HydrophobicContact CB-CZ 4.03Å; L63-F110 HydrophobicContact CD2-CE2 4.1Å; L63-F110 HydrophobicContact CD2-CZ 4.37Å; L63-F110 HydrophobicContact CG-CE2 4.14Å; L63-F110 HydrophobicContact CG-CZ 4Å; L63-F110 WeakPolarHBondContact O-CZ 3.25Å; F66-F110 HydrophobicContact CB-CE1 4.04Å; F66-F110 HydrophobicContact CB-CZ 4.27Å; N67-F110 HydrophobicContact CB-CD1 4.46Å; N67-F110 HydrophobicContact CB-CE1 3.87Å; L70-F110 HydrophobicContact CD1-CB 4.27Å; L70-F110 HydrophobicContact CD1-CD1 4.31Å; I80-F110 HydrophobicContact CB-CB 4.15Å; I80-F110 HydrophobicContact CB-CD1 4.22Å; I80-F110 HydrophobicContact CB-CG 4.14Å; I80-F110 HydrophobicContact CG2-CB 4.33Å; I80-F110 HydrophobicContact CG2-CD1 3.93Å; I80-F110 HydrophobicContact CG2-CD2 3.99Å; I80-F110 HydrophobicContact CG2-CE1 4.17Å; I80-F110 HydrophobicContact CG2-CE2 4.25Å; I80-F110 HydrophobicContact CG2-CG 3.83Å; I80-F110 HydrophobicContact CG2-CZ 4.33Å; I80-F110 WeakPolarHBondContact O-CB 3.33Å; A82-F110 HydrophobicContact CB-CD2 4.41Å; A82-F110 HydrophobicContact CB-CE2 3.84Å; V108-F110 HydrophobicContact CG1-CD1 4.12Å; V108-F110 HydrophobicContact CG1-CD2 3.78Å; V108-F110 HydrophobicContact CG1-CE1 3.86Å; V108-F110 HydrophobicContact CG1-CE2 3.48Å; V108-F110 VanDerWaalsContact CG1-CE2 3.48Å; V108-F110 HydrophobicContact CG1-CG 4.09Å; V108-F110 HydrophobicContact CG1-CZ 3.53Å; F110-L112 HydrophobicContact CE2-CD2 4.22Å
111P98.7Very high97.4Very high4 Ų449.6 Ų49.63%0.02623%0.23CC..  trans-64.6134.2-177.6-24.436000114.4Q29 I80 L81 A82 L113Q29-P111 HydrophobicContact CB-CB 4.43Å; Q29-P111 HydrophobicContact CB-CG 4.27Å; Q29-P111 HydrophobicContact CG-CG 4.07Å; I80-P111 WeakPolarHBondContact O-CD 3.36Å; L81-P111 HydrophobicContact CB-CB 4.43Å; A82-P111 PolarHBondContact N-O 3.46Å; P111-L113 HydrophobicContact CB-CD1 3.57Å
112L98.9Very high97.3Very high2 Ų247.5 Ų47.51%0.0122%0.221CC..EExtended strand (participates in β ladder)trans-99.7113.5166-54.2178.6000109S27 L28 L63 A82 H91 W94 L104 V108 F110S27-L112 CarbonylContact C-O 3.51Å; S27-L112 WeakPolarHBondContact CA-O 3.48Å; S27-L112 WeakPolarHBondContact CB-O 3.28Å; L28-L112 PolarHBondContact N-O 3.43Å; L28-L112 PolarHBondContact O-N 3.14Å; L63-L112 HydrophobicContact CD2-CD2 3.57Å; A82-L112 HydrophobicContact CB-CD2 4.03Å; A82-L112 CarbonylContact O-C 3.55Å; H91-L112 HydrophobicContact CB-CB 4.42Å; H91-L112 HydrophobicContact CB-CD1 4.44Å; W94-L112 HydrophobicContact CE3-CD1 4.29Å; W94-L112 HydrophobicContact CZ3-CD1 4.46Å; W94-L112 HydrophobicContact CZ3-CD2 4.48Å; L104-L112 HydrophobicContact CD1-CD1 3.84Å; V108-L112 HydrophobicContact CG1-CD2 4.07Å; F110-L112 HydrophobicContact CE2-CD2 4.22Å
113L98.8Very high97.2Very high0 Ų046.8 Ų46.80%022%0.224CC..EExtended strand (participates in β ladder)trans-97.9136-174.7-83.565.1000111.1F23 T25 T36 L81 A82 I83 S84 H91 P111F23-L113 HydrophobicContact CD2-CD2 3.95Å; F23-L113 HydrophobicContact CE2-CD2 3.63Å; F23-L113 HydrophobicContact CZ-CD2 4.43Å; T25-L113 HydrophobicContact CG2-CB 3.77Å; T25-L113 HydrophobicContact CG2-CD2 3.82Å; T25-L113 HydrophobicContact CG2-CG 3.77Å; T36-L113 HydrophobicContact CG2-CD1 4.08Å; T36-L113 HydrophobicContact CG2-CD2 4.08Å; T36-L113 HydrophobicContact CG2-CG 4.4Å; L81-L113 HydrophobicContact CB-CD1 4.13Å; L81-L113 HydrophobicContact CD1-CD2 4.38Å; L81-L113 HydrophobicContact CD2-CD2 4.29Å; A82-L113 PolarHBondContact O-N 3.4Å; I83-L113 HydrophobicContact CB-CB 4.47Å; I83-L113 HydrophobicContact CG1-CB 3.87Å; I83-L113 HydrophobicContact CG1-CD2 3.99Å; I83-L113 HydrophobicContact CG1-CG 4.48Å; S84-L113 PolarHBondContact N-O 2.96Å; H91-L113 PolarHBondContact NE2-O 3.42Å; P111-L113 HydrophobicContact CB-CD1 3.57Å
114E98.6Very high97.1Very high19 Ų1946.9 Ų46.99%0.08922%0.224CC..EExtended strand (participates in β ladder)trans-78.5127.8170.8170.7178.5-113.100110.4T25 K26 D86 S87 L88 K116T25-E114 WeakPolarHBondContact CB-O 3.1Å; T25-E114 VanDerWaalsContact CG2-O 3.25Å; T25-E114 WeakPolarHBondContact CG2-O 3.44Å; T25-E114 PolarHBondContact OG1-O 2.91Å; K26-E114 HydrophobicContact CB-CB 4.49Å; K26-E114 PolarHBondContact O-N 3.02Å; D86-E114 WeakPolarHBondContact O-CG 3.32Å; S87-E114 WeakPolarHBondContact CA-OE1 3.37Å; S87-E114 WeakPolarHBondContact CB-OE1 3.39Å; L88-E114 PolarHBondContact N-OE1 3.48Å; E114-K116 HydrophobicContact CG-CB 3.85Å
115D98.2Very high96.9Very high7 Ų747.1 Ų47.14%0.03723%0.226CC..  trans-124.748166.1-171.427.4000111.7I83 S84 P85 N117 M118 R119 I120 C121I83-D115 HydrophobicContact CG2-CB 3.89Å; S84-D115 WeakPolarHBondContact O-CA 3.26Å; S84-D115 WeakPolarHBondContact O-CB 3.48Å; S84-D115 PolarHBondContact O-N 3.19Å; P85-D115 WeakPolarHBondContact CA-O 3.46Å; D115-N117 PolarHBondContact O-N 3.25Å; D115-M118 PolarHBondContact O-N 3.16Å; D115-M118 VanDerWaalsContact OD2-C 3.27Å; D115-M118 WeakPolarHBondContact OD2-CA 3.25Å; D115-R119 PolarHBondContact OD1-N 2.87Å; D115-R119 PolarHBondContact OD2-N 2.84Å; D115-I120 HydrophobicContact CB-CB 4.3Å; D115-I120 HydrophobicContact CB-CD1 4.22Å; D115-I120 HydrophobicContact CB-CG1 4.34Å; D115-I120 PolarHBondContact OD1-N 2.86Å; D115-I120 WeakPolarHBondContact OD2-CB 3.28Å; D115-I120 PolarHBondContact OD2-N 2.84Å; D115-C121 WeakPolarHBondContact OD2-CB 3.13Å; D115-C121 PolarHBondContact OD2-N 2.75Å; D115-C121 PolarHBondContact OD2-SG 3.25Å
116K93.3Very high96.8Very high133 Ų13343.4 Ų43.458%0.57821%0.206SC*.THydrogen-bonded Turntrans-47-28.7-175.3-172173-177.11720116.1P85 E114P85-K116 WeakPolarHBondContact O-CA 3.42Å; E114-K116 HydrophobicContact CG-CB 3.85Å
117N93Very high96.6Very high106 Ų10638.5 Ų38.557%0.56718%0.184SC*.THydrogen-bonded Turntrans-104.711.6-178.5-64.3-36.2000113.5D115 R119D115-N117 PolarHBondContact O-N 3.25Å; N117-R119 HydrophobicContact CB-CG 4.03Å; N117-R119 PolarHBondContact O-N 2.95Å; N117-R119 VanDerWaalsContact O-N 3.12Å
118M94.5Very high96.2Very high20 Ų2037.1 Ų37.110%0.09918%0.177CC..SBendtrans57.721-177.7-63.5-64.3-68.600114.1P85 D115 C121 K122 S127 S133P85-M118 HydrophobicContact CB-SD 3.41Å; P85-M118 WeakPolarHBondContact CB-SD 3.37Å; P85-M118 HydrophobicContact CG-CE 4.14Å; P85-M118 HydrophobicContact CG-SD 3.2Å; P85-M118 WeakPolarHBondContact CG-SD 3.24Å; D115-M118 PolarHBondContact O-N 3.16Å; D115-M118 VanDerWaalsContact OD2-C 3.27Å; D115-M118 WeakPolarHBondContact OD2-CA 3.25Å; M118-C121 HydrophobicContact CE-CB 3.55Å; M118-C121 HydrophobicContact SD-CB 4.25Å; M118-K122 HydrophobicContact CB-CD 4.37Å; M118-K122 HydrophobicContact CB-CG 4.44Å; M118-K122 WeakPolarHBondContact O-CB 3.13Å; M118-K122 WeakPolarHBondContact O-CD 3.44Å; M118-K122 WeakPolarHBondContact O-CG 3.06Å; M118-K122 PolarHBondContact O-N 3.47Å; M118-S127 VanDerWaalsContact CE-CB 3.47Å; M118-S133 WeakPolarHBondContact CE-O 3.27Å
119R95.9Very high95.3Very high187 Ų18743.3 Ų43.371%0.70621%0.206SC*.Hα-helixtrans-71.1-42.7-173.4-71.9-178.1-178.7177.7-0.1110.5D115 N117 A123D115-R119 PolarHBondContact OD1-N 2.87Å; D115-R119 PolarHBondContact OD2-N 2.84Å; N117-R119 HydrophobicContact CB-CG 4.03Å; N117-R119 PolarHBondContact O-N 2.95Å; N117-R119 VanDerWaalsContact O-N 3.12Å; R119-A123 WeakPolarHBondContact O-CB 3.34Å; R119-A123 PolarHBondContact O-N 3.13Å
120I98Very high94.6Very high13 Ų1347.3 Ų47.37%0.06723%0.23CC..Hα-helixtrans-71.1-48.5-180-50.4176000109F23 T25 F50 I83 D115 K122 A123 Y124F23-I120 HydrophobicContact CB-CD1 3.73Å; F23-I120 HydrophobicContact CB-CG1 3.84Å; F23-I120 HydrophobicContact CB-CG2 4.2Å; F23-I120 HydrophobicContact CD1-CG2 4.05Å; F23-I120 HydrophobicContact CG-CD1 4.19Å; F23-I120 HydrophobicContact CG-CG2 4.3Å; T25-I120 HydrophobicContact CG2-CD1 3.85Å; F50-I120 HydrophobicContact CE1-CG2 3.86Å; F50-I120 HydrophobicContact CZ-CG2 3.99Å; I83-I120 HydrophobicContact CD1-CG2 4.21Å; I83-I120 HydrophobicContact CG2-CB 4.43Å; I83-I120 HydrophobicContact CG2-CD1 4.39Å; I83-I120 HydrophobicContact CG2-CG2 4.39Å; D115-I120 HydrophobicContact CB-CB 4.3Å; D115-I120 HydrophobicContact CB-CD1 4.22Å; D115-I120 HydrophobicContact CB-CG1 4.34Å; D115-I120 PolarHBondContact OD1-N 2.86Å; D115-I120 WeakPolarHBondContact OD2-CB 3.28Å; D115-I120 PolarHBondContact OD2-N 2.84Å; I120-K122 VanDerWaalsContact C-N 3.31Å; I120-K122 PolarHBondContact O-N 2.94Å; I120-A123 WeakPolarHBondContact O-CB 3.39Å; I120-A123 PolarHBondContact O-N 3.39Å; I120-Y124 HydrophobicContact CG2-CD2 3.95Å; I120-Y124 HydrophobicContact CG2-CE2 3.98Å; I120-Y124 WeakPolarHBondContact O-CD2 3.26Å; I120-Y124 PolarHBondContact O-N 2.81Å
121C96.8Very high94Very high0 Ų052.1 Ų52.10%026%0.255CS..Hα-helixtrans-56.3-44.3178-64.60000111.9D115 M118 Y124 G125 V126 S127D115-C121 WeakPolarHBondContact OD2-CB 3.13Å; D115-C121 PolarHBondContact OD2-N 2.75Å; D115-C121 PolarHBondContact OD2-SG 3.25Å; M118-C121 HydrophobicContact CE-CB 3.55Å; M118-C121 HydrophobicContact SD-CB 4.25Å; C121-Y124 PolarHBondContact O-N 2.81Å; C121-G125 PolarHBondContact O-N 3.37Å; C121-V126 HydrophobicContact CB-CG2 4.3Å; C121-V126 PolarHBondContact O-N 3.38Å; C121-S127 PolarHBondContact O-N 3.34Å
122K95.4Very high93.5Very high111 Ų11154 Ų5448%0.48328%0.276SS..Hα-helixtrans-63.9-43175.1-75.6172.9179.6-176.40112.2M118 I120 Y124 G125 S127M118-K122 HydrophobicContact CB-CD 4.37Å; M118-K122 HydrophobicContact CB-CG 4.44Å; M118-K122 WeakPolarHBondContact O-CB 3.13Å; M118-K122 WeakPolarHBondContact O-CD 3.44Å; M118-K122 WeakPolarHBondContact O-CG 3.06Å; M118-K122 PolarHBondContact O-N 3.47Å; I120-K122 VanDerWaalsContact C-N 3.31Å; I120-K122 PolarHBondContact O-N 2.94Å; K122-Y124 VanDerWaalsContact C-N 3.27Å; K122-Y124 PolarHBondContact O-N 2.78Å; K122-G125 PolarHBondContact O-N 3.38Å; K122-S127 WeakPolarHBondContact CG-OG 3.38Å
123A95.9Very high93.2Very high44 Ų4454.9 Ų54.936%0.36428%0.282SS..Hα-helixtrans-62.3-35.1-18000000112.8P21 R119 I120P21-A123 HydrophobicContact CB-CB 3.73Å; P21-A123 HydrophobicContact CG-CB 4.19Å; P21-A123 WeakPolarHBondContact CG-O 3.35Å; R119-A123 WeakPolarHBondContact O-CB 3.34Å; R119-A123 PolarHBondContact O-N 3.13Å; I120-A123 WeakPolarHBondContact O-CB 3.39Å; I120-A123 PolarHBondContact O-N 3.39Å
124Y96.8Very high92.9Very high1 Ų155 Ų550%0.00428%0.283CS..Hα-helixtrans-84.3-8.5175.1-79.2-104.9000113.5R14 P21 F23 F50 I120 C121 K122 F139 I141 I147R14-Y124 PolarHBondContact N-O 2.77Å; P21-Y124 HydrophobicContact CB-CD2 4.07Å; P21-Y124 HydrophobicContact CB-CE2 3.74Å; P21-Y124 HydrophobicContact CG-CD2 3.93Å; P21-Y124 HydrophobicContact CG-CE2 3.88Å; P21-Y124 HydrophobicContact CG-CG 4.34Å; P21-Y124 WeakPolarHBondContact O-CE2 3.41Å; P21-Y124 PolarHBondContact O-OH 2.65Å; F23-Y124 HydrophobicContact CD1-CE2 4.1Å; F23-Y124 HydrophobicContact CE1-CE2 4.41Å; F50-Y124 HydrophobicContact CE1-CG 4.49Å; F50-Y124 AromaticContact CE2-CD1 3.95Å; F50-Y124 HydrophobicContact CE2-CD1 3.95Å; F50-Y124 HydrophobicContact CE2-CE1 4.38Å; F50-Y124 HydrophobicContact CE2-CG 4.07Å; F50-Y124 AromaticContact CZ-CD1 3.95Å; F50-Y124 HydrophobicContact CZ-CD1 3.95Å; F50-Y124 AromaticContact CZ-CD2 3.78Å; F50-Y124 HydrophobicContact CZ-CD2 3.78Å; F50-Y124 HydrophobicContact CZ-CE1 4.38Å; F50-Y124 HydrophobicContact CZ-CE2 4.23Å; F50-Y124 AromaticContact CZ-CG 3.62Å; F50-Y124 HydrophobicContact CZ-CG 3.62Å; I120-Y124 HydrophobicContact CG2-CD2 3.95Å; I120-Y124 HydrophobicContact CG2-CE2 3.98Å; I120-Y124 WeakPolarHBondContact O-CD2 3.26Å; I120-Y124 PolarHBondContact O-N 2.81Å; C121-Y124 PolarHBondContact O-N 2.81Å; K122-Y124 VanDerWaalsContact C-N 3.27Å; K122-Y124 PolarHBondContact O-N 2.78Å; Y124-F139 AromaticContact CD1-CD1 3.89Å; Y124-F139 HydrophobicContact CD1-CD1 3.89Å; Y124-F139 AromaticContact CD1-CD2 3.8Å; Y124-F139 HydrophobicContact CD1-CD2 3.8Å; Y124-F139 AromaticContact CD1-CE1 3.84Å; Y124-F139 HydrophobicContact CD1-CE1 3.84Å; Y124-F139 AromaticContact CD1-CE2 3.77Å; Y124-F139 HydrophobicContact CD1-CE2 3.77Å; Y124-F139 AromaticContact CD1-CG 3.85Å; Y124-F139 HydrophobicContact CD1-CG 3.85Å; Y124-F139 AromaticContact CD1-CZ 3.78Å; Y124-F139 HydrophobicContact CD1-CZ 3.78Å; Y124-F139 HydrophobicContact CE1-CD1 4.31Å; Y124-F139 HydrophobicContact CE1-CD2 4.4Å; Y124-F139 HydrophobicContact CE1-CG 4.15Å; Y124-F139 HydrophobicContact CG-CE2 4.36Å; Y124-F139 HydrophobicContact CG-CZ 4.37Å; Y124-I141 HydrophobicContact CE1-CD1 4.43Å; Y124-I147 HydrophobicContact CE1-CD1 4.33Å
125G94.6Very high92.7Very high5 Ų556.9 Ų56.95%0.05229%0.294CS..THydrogen-bonded Turntrans74.627.4-179.200000113.7V13 C121 K122V13-G125 WeakPolarHBondContact CG2-O 3.32Å; C121-G125 PolarHBondContact O-N 3.37Å; K122-G125 PolarHBondContact O-N 3.38Å
126V94.9Very high92.5Very high0 Ų056.9 Ų56.90%029%0.294CS..  trans-119.215.8-176.5-59.70000112.6V13 F50 C121 A134 L135 S137 F139V13-V126 HydrophobicContact CG1-CG1 4.28Å; F50-V126 HydrophobicContact CB-CG2 4.2Å; F50-V126 HydrophobicContact CD1-CG2 3.66Å; F50-V126 HydrophobicContact CD2-CG2 4.31Å; F50-V126 HydrophobicContact CE1-CG2 4.04Å; F50-V126 HydrophobicContact CG-CG2 3.8Å; C121-V126 HydrophobicContact CB-CG2 4.3Å; C121-V126 PolarHBondContact O-N 3.38Å; V126-A134 CarbonylContact O-C 3.56Å; V126-A134 WeakPolarHBondContact O-CA 3.47Å; V126-L135 HydrophobicContact CB-CB 4.3Å; V126-L135 PolarHBondContact O-N 3.11Å; V126-S137 WeakPolarHBondContact CG1-OG 3.4Å; V126-F139 HydrophobicContact CG1-CE2 3.79Å; V126-F139 HydrophobicContact CG1-CZ 3.8Å
127S93.8Very high92.7Very high5 Ų550.6 Ų50.64%0.03527%0.266CS..EExtended strand (participates in β ladder)trans-74.2131.6169.454.80000111.2L11 M118 C121 K122L11-S127 WeakPolarHBondContact CD1-O 3.34Å; L11-S127 WeakPolarHBondContact CD1-OG 3.38Å; M118-S127 VanDerWaalsContact CE-CB 3.47Å; C121-S127 PolarHBondContact O-N 3.34Å; K122-S127 WeakPolarHBondContact CG-OG 3.38Å
128N87.9Confident92.9Very high40 Ų4045.5 Ų45.521%0.21424%0.239CC..EExtended strand (participates in β ladder)trans-91.599.9165.9-173.8-15.6000109.2D130 N131 G132 S133 L135N128-D130 VanDerWaalsContact C-N 3.27Å; N128-D130 PolarHBondContact O-N 3.06Å; N128-D130 PolarHBondContact OD1-N 2.96Å; N128-N131 WeakPolarHBondContact CB-OD1 3.3Å; N128-N131 PolarHBondContact ND2-OD1 3.38Å; N128-N131 PolarHBondContact O-OD1 2.98Å; N128-G132 WeakPolarHBondContact O-CA 3.47Å; N128-G132 PolarHBondContact O-N 3Å; N128-S133 WeakPolarHBondContact CA-O 3.42Å; N128-S133 VanDerWaalsContact CB-O 3.31Å; N128-S133 WeakPolarHBondContact CB-O 3.49Å; N128-S133 PolarHBondContact N-O 2.9Å; N128-S133 PolarHBondContact O-N 2.61Å; N128-L135 HydrophobicContact CB-CD2 4.11Å
129E80.8Confident93.1Very high130 Ų13044.6 Ų44.661%0.60723%0.234SC*.THydrogen-bonded Turntrans-68.6-25-176.2-62.9-170.5152.400113.3L11 N131L11-E129 HydrophobicContact CD1-CG 3.86Å; E129-N131 VanDerWaalsContact C-N 3.27Å; E129-N131 PolarHBondContact O-N 3.41Å
130D83.8Confident93.3Very high163 Ų16335.7 Ų35.787%0.87220%0.201SC*.THydrogen-bonded Turntrans-68.4-28.6-176.9-69.1-23.4000112.3N128N128-D130 VanDerWaalsContact C-N 3.27Å; N128-D130 PolarHBondContact O-N 3.06Å; N128-D130 PolarHBondContact OD1-N 2.96Å
131N86.3Confident93.3Very high104 Ų10435.2 Ų35.256%0.55620%0.198SC*.THydrogen-bonded Turntrans-134.52.8-175.370.61.6000115.1N128 E129 S133N128-N131 WeakPolarHBondContact CB-OD1 3.3Å; N128-N131 PolarHBondContact ND2-OD1 3.38Å; N128-N131 PolarHBondContact O-OD1 2.98Å; E129-N131 VanDerWaalsContact C-N 3.27Å; E129-N131 PolarHBondContact O-N 3.41Å; N131-S133 VanDerWaalsContact C-N 3.27Å; N131-S133 VanDerWaalsContact CG-OG 3.24Å; N131-S133 PolarHBondContact ND2-OG 3.5Å; N131-S133 PolarHBondContact O-N 2.94Å; N131-S133 WeakPolarHBondContact OD1-CB 3.37Å; N131-S133 PolarHBondContact OD1-N 3.4Å; N131-S133 PolarHBondContact OD1-OG 3.1Å
132G87.5Confident93.4Very high45 Ų4535.5 Ų35.546%0.46420%0.2SC..THydrogen-bonded Turntrans69.620.4179.100000114.7N128N128-G132 WeakPolarHBondContact O-CA 3.47Å; N128-G132 PolarHBondContact O-N 3Å
133S91.9Very high93.4Very high20 Ų2032 Ų3214%0.1419%0.188CC..EExtended strand (participates in β ladder)trans-101.5172.9175.969.40000112.1M118 N128 N131M118-S133 WeakPolarHBondContact CE-O 3.27Å; N128-S133 WeakPolarHBondContact CA-O 3.42Å; N128-S133 VanDerWaalsContact CB-O 3.31Å; N128-S133 WeakPolarHBondContact CB-O 3.49Å; N128-S133 PolarHBondContact N-O 2.9Å; N128-S133 PolarHBondContact O-N 2.61Å; N131-S133 VanDerWaalsContact C-N 3.27Å; N131-S133 VanDerWaalsContact CG-OG 3.24Å; N131-S133 PolarHBondContact ND2-OG 3.5Å; N131-S133 PolarHBondContact O-N 2.94Å; N131-S133 WeakPolarHBondContact OD1-CB 3.37Å; N131-S133 PolarHBondContact OD1-N 3.4Å; N131-S133 PolarHBondContact OD1-OG 3.1Å
134A93.5Very high93.4Very high2 Ų235 Ų352%0.01720%0.198CC..EExtended strand (participates in β ladder)trans-91149166.300000111.4Y51 P52 P85 V126Y51-A134 WeakPolarHBondContact O-CB 3.47Å; P52-A134 WeakPolarHBondContact CA-O 3.47Å; P52-A134 WeakPolarHBondContact CB-O 3.48Å; P52-A134 WeakPolarHBondContact CG-O 3.33Å; P85-A134 HydrophobicContact CG-CB 4.28Å; V126-A134 CarbonylContact O-C 3.56Å; V126-A134 WeakPolarHBondContact O-CA 3.47Å
135L93.7Very high93.4Very high59 Ų5935.7 Ų35.731%0.30921%0.206SC..PPolyproline II helixtrans-71.4139.2164-60.5177.3000109.2V126 N128 S137V126-L135 HydrophobicContact CB-CB 4.3Å; V126-L135 PolarHBondContact O-N 3.11Å; N128-L135 HydrophobicContact CB-CD2 4.11Å; L135-S137 PolarHBondContact O-N 3.23Å; L135-S137 VanDerWaalsContact O-N 3.07Å; L135-S137 PolarHBondContact O-OG 3.02Å; L135-S137 VanDerWaalsContact O-OG 3.07Å
136M95.2Very high93.5Very high7 Ų738.2 Ų38.23%0.03422%0.218CC..  trans-64.4112.4175-173.759.887.700109F50 L58 E62 C152 L153 F159F50-M136 WeakPolarHBondContact O-CA 3.36Å; F50-M136 VanDerWaalsContact O-SD 3.38Å; L58-M136 HydrophobicContact CD2-CE 4.2Å; L58-M136 HydrophobicContact CG-CE 4.19Å; E62-M136 HydrophobicContact CG-CE 4.43Å; M136-C152 WeakPolarHBondContact O-CA 3.48Å; M136-L153 PolarHBondContact O-N 2.94Å; M136-F159 HydrophobicContact CG-CE2 3.46Å; M136-F159 VanDerWaalsContact CG-CE2 3.46Å; M136-F159 HydrophobicContact CG-CZ 3.65Å; M136-F159 HydrophobicContact SD-CE2 3.59Å; M136-F159 VanDerWaalsContact SD-CE2 3.59Å; M136-F159 HydrophobicContact SD-CZ 4.25Å
137S96.6Very high93.6Very high0 Ų038.2 Ų38.20%022%0.218CC..EExtended strand (participates in β ladder)trans-153.5156.2-173.751.10000113.5F50 V126 L135 I151F50-S137 WeakPolarHBondContact CB-OG 3.5Å; F50-S137 PolarHBondContact N-O 3.04Å; F50-S137 PolarHBondContact O-N 3.15Å; V126-S137 WeakPolarHBondContact CG1-OG 3.4Å; L135-S137 PolarHBondContact O-N 3.23Å; L135-S137 VanDerWaalsContact O-N 3.07Å; L135-S137 PolarHBondContact O-OG 3.02Å; L135-S137 VanDerWaalsContact O-OG 3.07Å; S137-I151 CarbonylContact C-O 3.43Å; S137-I151 WeakPolarHBondContact CA-O 3.36Å; S137-I151 WeakPolarHBondContact CB-O 3.14Å
138I98.2Very high93.8Very high0 Ų040.5 Ų40.50%023%0.225CC..EExtended strand (participates in β ladder)trans-127.9135.6176.1-69.3177.4000108.8V47 A48 I49 F66 T150 I151 F159 I164V47-I138 HydrophobicContact CG1-CG2 3.89Å; A48-I138 WeakPolarHBondContact O-CA 3.21Å; I49-I138 HydrophobicContact CG1-CG1 4.28Å; I49-I138 HydrophobicContact CG2-CG1 4.39Å; F66-I138 HydrophobicContact CE1-CD1 4.33Å; F66-I138 HydrophobicContact CE2-CD1 3.95Å; F66-I138 HydrophobicContact CZ-CD1 3.4Å; F66-I138 VanDerWaalsContact CZ-CD1 3.4Å; I138-T150 WeakPolarHBondContact O-CA 3.26Å; I138-I151 PolarHBondContact N-O 3.34Å; I138-I151 PolarHBondContact O-N 3.14Å; I138-F159 HydrophobicContact CB-CE1 4.34Å; I138-F159 HydrophobicContact CB-CZ 4.49Å; I138-F159 HydrophobicContact CD1-CB 4.02Å; I138-F159 HydrophobicContact CD1-CD1 3.5Å; I138-F159 HydrophobicContact CD1-CD2 3.59Å; I138-F159 HydrophobicContact CD1-CE1 3.74Å; I138-F159 HydrophobicContact CD1-CE2 3.8Å; I138-F159 HydrophobicContact CD1-CG 3.43Å; I138-F159 VanDerWaalsContact CD1-CG 3.43Å; I138-F159 HydrophobicContact CD1-CZ 3.89Å; I138-F159 HydrophobicContact CG1-CD1 4.12Å; I138-F159 HydrophobicContact CG1-CD2 4.16Å; I138-F159 HydrophobicContact CG1-CE1 3.8Å; I138-F159 HydrophobicContact CG1-CE2 3.83Å; I138-F159 HydrophobicContact CG1-CG 4.3Å; I138-F159 HydrophobicContact CG1-CZ 3.66Å; I138-I164 HydrophobicContact CD1-CD1 4.15Å; I138-I164 HydrophobicContact CD1-CG1 4.07Å; I138-I164 HydrophobicContact CG2-CD1 4.4Å
139F98.5Very high94.3Very high0 Ų039.7 Ų39.70%022%0.222CC..EExtended strand (participates in β ladder)trans-116.7129.6166.4-65.4-98.4000109.2V13 R14 V47 A48 F50 Y124 V126 I141 I147 V149 T150V13-F139 HydrophobicContact CG1-CE1 4.16Å; V13-F139 HydrophobicContact CG1-CZ 3.84Å; R14-F139 HydrophobicContact CB-CE1 4.02Å; V47-F139 WeakPolarHBondContact CA-O 3.48Å; A48-F139 HydrophobicContact CB-CB 4.44Å; A48-F139 PolarHBondContact N-O 3.25Å; A48-F139 PolarHBondContact O-N 3.4Å; F50-F139 AromaticContact CD2-CD2 3.73Å; F50-F139 HydrophobicContact CD2-CD2 3.73Å; F50-F139 AromaticContact CD2-CE2 3.88Å; F50-F139 HydrophobicContact CD2-CE2 3.88Å; F50-F139 AromaticContact CE2-CD2 3.55Å; F50-F139 HydrophobicContact CE2-CD2 3.55Å; F50-F139 AromaticContact CE2-CE2 3.82Å; F50-F139 HydrophobicContact CE2-CE2 3.82Å; Y124-F139 AromaticContact CD1-CD1 3.89Å; Y124-F139 HydrophobicContact CD1-CD1 3.89Å; Y124-F139 AromaticContact CD1-CD2 3.8Å; Y124-F139 HydrophobicContact CD1-CD2 3.8Å; Y124-F139 AromaticContact CD1-CE1 3.84Å; Y124-F139 HydrophobicContact CD1-CE1 3.84Å; Y124-F139 AromaticContact CD1-CE2 3.77Å; Y124-F139 HydrophobicContact CD1-CE2 3.77Å; Y124-F139 AromaticContact CD1-CG 3.85Å; Y124-F139 HydrophobicContact CD1-CG 3.85Å; Y124-F139 AromaticContact CD1-CZ 3.78Å; Y124-F139 HydrophobicContact CD1-CZ 3.78Å; Y124-F139 HydrophobicContact CE1-CD1 4.31Å; Y124-F139 HydrophobicContact CE1-CD2 4.4Å; Y124-F139 HydrophobicContact CE1-CG 4.15Å; Y124-F139 HydrophobicContact CG-CE2 4.36Å; Y124-F139 HydrophobicContact CG-CZ 4.37Å; V126-F139 HydrophobicContact CG1-CE2 3.79Å; V126-F139 HydrophobicContact CG1-CZ 3.8Å; F139-I141 HydrophobicContact CB-CG1 4.41Å; F139-I147 HydrophobicContact CD1-CD1 3.91Å; F139-I147 HydrophobicContact CD1-CG1 4.32Å; F139-I147 HydrophobicContact CD1-CG2 3.86Å; F139-I147 HydrophobicContact CE1-CD1 4.24Å; F139-V149 WeakPolarHBondContact CA-O 3.15Å; F139-T150 HydrophobicContact CD1-CG2 4.2Å; F139-T150 HydrophobicContact CE1-CG2 3.67Å; F139-T150 HydrophobicContact CZ-CG2 4.02Å
140V98.6Very high95.1Very high0 Ų035.5 Ų35.50%021%0.205CC..EExtended strand (participates in β ladder)trans-98.1121.5166-179.80000107.4Y45 L46 V47 R148 V149 I164 V168 L171Y45-V140 HydrophobicContact CD1-CG1 3.93Å; Y45-V140 HydrophobicContact CE1-CG1 4.19Å; L46-V140 CarbonylContact O-C 3.54Å; L46-V140 WeakPolarHBondContact O-CA 3.49Å; V47-V140 HydrophobicContact CG2-CG2 4.4Å; V140-R148 PolarHBondContact O-N 2.91Å; V140-V149 HydrophobicContact CB-CB 3.8Å; V140-V149 HydrophobicContact CB-CG2 4.18Å; V140-V149 HydrophobicContact CG2-CB 3.79Å; V140-V149 HydrophobicContact CG2-CG1 4.42Å; V140-V149 HydrophobicContact CG2-CG2 4.22Å; V140-V149 PolarHBondContact N-O 3.49Å; V140-V149 PolarHBondContact O-N 3.48Å; V140-I164 HydrophobicContact CG2-CG2 4.3Å; V140-V168 HydrophobicContact CG1-CG2 3.81Å; V140-V168 HydrophobicContact CG2-CG2 4.22Å; V140-L171 HydrophobicContact CG1-CD1 4.07Å
141I98.6Very high95.7Very high3 Ų329.6 Ų29.62%0.01517%0.173CC..EExtended strand (participates in β ladder)trans-115.5130.5-177.4-57.5164.4000107.6A20 L38 Y45 L46 A48 Y124 F139 L146 I147A20-I141 HydrophobicContact CB-CD1 3.72Å; A20-I141 HydrophobicContact CB-CG1 4.02Å; A20-I141 HydrophobicContact CB-CG2 3.95Å; L38-I141 HydrophobicContact CD1-CD1 4.18Å; Y45-I141 CarbonylContact C-O 3.57Å; Y45-I141 WeakPolarHBondContact CA-O 3.41Å; L46-I141 HydrophobicContact CB-CB 4.24Å; L46-I141 HydrophobicContact CD2-CD1 4.12Å; L46-I141 PolarHBondContact N-O 2.99Å; L46-I141 PolarHBondContact O-N 3.21Å; A48-I141 HydrophobicContact CB-CD1 4.45Å; Y124-I141 HydrophobicContact CE1-CD1 4.43Å; F139-I141 HydrophobicContact CB-CG1 4.41Å; I141-L146 CarbonylContact C-O 3.6Å; I141-L146 VanDerWaalsContact CA-O 3.29Å; I141-L146 WeakPolarHBondContact CA-O 3.35Å; I141-I147 HydrophobicContact CG1-CG1 4.26Å
142D98.1Very high96Very high6 Ų627.3 Ų27.33%0.03217%0.165CC..  trans-81.4178.6179.367.623.1000113.1Y45 N144 G145 L146 R148Y45-D142 HydrophobicContact CD1-CB 4.5Å; Y45-D142 HydrophobicContact CE1-CB 3.9Å; Y45-D142 HydrophobicContact CE2-CB 4.03Å; D142-N144 PolarHBondContact O-N 3.07Å; D142-N144 WeakPolarHBondContact OD1-CA 3.35Å; D142-N144 WeakPolarHBondContact OD1-CB 3.36Å; D142-N144 PolarHBondContact OD1-N 2.82Å; D142-G145 PolarHBondContact O-N 2.97Å; D142-G145 PolarHBondContact OD1-N 2.78Å; D142-L146 PolarHBondContact N-O 3.02Å; D142-L146 PolarHBondContact OD1-N 3.07Å; D142-R148 HydrophobicContact CB-CG 3.86Å; D142-R148 WeakPolarHBondContact OD2-CD 3.1Å; D142-R148 IonicContact OD2-CZ 3.1Å; D142-R148 IonicContact OD2-NH1 2.74Å; D142-R148 PolarHBondContact OD2-NH1 2.78Å
143T97.5Very high96.2Very high37 Ų3727.2 Ų27.223%0.22715%0.153CC..THydrogen-bonded Turntrans-58.9-19.1-178.356.70000114.3G43 K44 Y45G43-T143 PolarHBondContact N-O 3.13Å; K44-T143 WeakPolarHBondContact O-CA 3.08Å; Y45-T143 HydrophobicContact CD2-CG2 3.86Å; Y45-T143 HydrophobicContact CE2-CG2 4.12Å
144N94.5Very high96Very high108 Ų10832 Ų3258%0.57818%0.177SC*.THydrogen-bonded Turntrans-991179.3-66.4-55.9000113D142D142-N144 PolarHBondContact O-N 3.07Å; D142-N144 WeakPolarHBondContact OD1-CA 3.35Å; D142-N144 WeakPolarHBondContact OD1-CB 3.36Å; D142-N144 PolarHBondContact OD1-N 2.82Å
145G96.2Very high95.4Very high16 Ų1640.4 Ų40.417%0.16521%0.213CC..SBendtrans7922.2-177.900000113.7A20 D142A20-G145 WeakPolarHBondContact CB-O 3.46Å; A20-G145 PolarHBondContact N-O 2.89Å; D142-G145 PolarHBondContact O-N 2.97Å; D142-G145 PolarHBondContact OD1-N 2.78Å
146L96.8Very high95Very high58 Ų5840 Ų4030%0.30422%0.224SC..BIsolated β-bridgetrans-93.3138.2173.4-61.9175.2000110.8R19 I141 D142 R148R19-L146 HydrophobicContact CG-CD2 3.76Å; I141-L146 CarbonylContact C-O 3.6Å; I141-L146 VanDerWaalsContact CA-O 3.29Å; I141-L146 WeakPolarHBondContact CA-O 3.35Å; D142-L146 PolarHBondContact N-O 3.02Å; D142-L146 PolarHBondContact OD1-N 3.07Å; L146-R148 PolarHBondContact O-N 3.13Å
147I98.3Very high94.9Very high0 Ų044.2 Ų44.20%025%0.245CC..EExtended strand (participates in β ladder)trans-73.7123.7173.1-63.6169.5000108.7R14 V16 S17 S18 A20 Y124 F139 I141 T150R14-I147 HydrophobicContact CB-CD1 3.65Å; R14-I147 HydrophobicContact CG-CD1 3.55Å; V16-I147 CarbonylContact C-O 3.08Å; V16-I147 WeakPolarHBondContact CA-O 2.79Å; S17-I147 PolarHBondContact N-O 3.25Å; S18-I147 PolarHBondContact O-N 3.15Å; A20-I147 HydrophobicContact CB-CD1 4.46Å; A20-I147 HydrophobicContact CB-CG1 4.01Å; Y124-I147 HydrophobicContact CE1-CD1 4.33Å; F139-I147 HydrophobicContact CD1-CD1 3.91Å; F139-I147 HydrophobicContact CD1-CG1 4.32Å; F139-I147 HydrophobicContact CD1-CG2 3.86Å; F139-I147 HydrophobicContact CE1-CD1 4.24Å; I141-I147 HydrophobicContact CG1-CG1 4.26Å; I147-T150 WeakPolarHBondContact CG2-OG1 3.42Å
148R98Very high94.7Very high53 Ų5348.9 Ų48.920%0.227%0.267CS..EExtended strand (participates in β ladder)trans-110-28.8-179.3-58.5-60.2-71.3-76.5-3.9113.3V140 D142 L146 L171 D175V140-R148 PolarHBondContact O-N 2.91Å; D142-R148 HydrophobicContact CB-CG 3.86Å; D142-R148 WeakPolarHBondContact OD2-CD 3.1Å; D142-R148 IonicContact OD2-CZ 3.1Å; D142-R148 IonicContact OD2-NH1 2.74Å; D142-R148 PolarHBondContact OD2-NH1 2.78Å; L146-R148 PolarHBondContact O-N 3.13Å; R148-L171 HydrophobicContact CB-CD1 3.57Å; R148-L171 HydrophobicContact CB-CD2 4.02Å; R148-L171 HydrophobicContact CB-CG 4.44Å; R148-L171 HydrophobicContact CG-CD1 4.41Å; R148-D175 IonicContact CZ-OD1 3.79Å; R148-D175 VanDerWaalsContact CZ-OD1 3.31Å; R148-D175 IonicContact NH1-OD1 2.72Å; R148-D175 PolarHBondContact NH1-OD1 3.43Å; R148-D175 IonicContact NH1-OD2 3.05Å; R148-D175 PolarHBondContact NH1-OD2 3.03Å; R148-D175 VanDerWaalsContact NH1-OD2 3.1Å; R148-D175 IonicContact NH2-OD1 2.89Å; R148-D175 PolarHBondContact NH2-OD1 2.9Å
149V97.9Very high94.6Very high22 Ų2249.5 Ų49.513%0.13327%0.27CS..EExtended strand (participates in β ladder)trans-135.8139.7173.91790000108.9F139 V140 I151 M167 L171F139-V149 WeakPolarHBondContact CA-O 3.15Å; V140-V149 HydrophobicContact CB-CB 3.8Å; V140-V149 HydrophobicContact CB-CG2 4.18Å; V140-V149 HydrophobicContact CG2-CB 3.79Å; V140-V149 HydrophobicContact CG2-CG1 4.42Å; V140-V149 HydrophobicContact CG2-CG2 4.22Å; V140-V149 PolarHBondContact N-O 3.49Å; V140-V149 PolarHBondContact O-N 3.48Å; V149-I151 HydrophobicContact CG1-CD1 4.04Å; V149-I151 HydrophobicContact CG1-CG1 3.81Å; V149-M167 HydrophobicContact CG1-SD 4.14Å; V149-M167 HydrophobicContact CG2-CB 4.5Å; V149-M167 HydrophobicContact CG2-SD 4.39Å; V149-L171 HydrophobicContact CG2-CD1 3.94Å
150T97Very high94.5Very high42 Ų4252.1 Ų52.126%0.25829%0.288SS..EExtended strand (participates in β ladder)trans-129.9125169.6-600000107.3V13 R14 I138 F139 I147V13-T150 HydrophobicContact CG1-CG2 3.32Å; R14-T150 PolarHBondContact O-OG1 3.31Å; I138-T150 WeakPolarHBondContact O-CA 3.26Å; F139-T150 HydrophobicContact CD1-CG2 4.2Å; F139-T150 HydrophobicContact CE1-CG2 3.67Å; F139-T150 HydrophobicContact CZ-CG2 4.02Å; I147-T150 WeakPolarHBondContact CG2-OG1 3.42Å
151I96.1Very high94.5Very high40 Ų4052.3 Ų52.321%0.20529%0.289CS..EExtended strand (participates in β ladder)trans-126.2128.6172-56.1171.2000107.1S137 I138 V149 L153 F159 I164S137-I151 CarbonylContact C-O 3.43Å; S137-I151 WeakPolarHBondContact CA-O 3.36Å; S137-I151 WeakPolarHBondContact CB-O 3.14Å; I138-I151 PolarHBondContact N-O 3.34Å; I138-I151 PolarHBondContact O-N 3.14Å; V149-I151 HydrophobicContact CG1-CD1 4.04Å; V149-I151 HydrophobicContact CG1-CG1 3.81Å; I151-L153 HydrophobicContact CG2-CD2 3.95Å; I151-L153 HydrophobicContact CG2-CG 4.03Å; I151-F159 HydrophobicContact CB-CE1 4.27Å; I151-F159 HydrophobicContact CG2-CD1 4.23Å; I151-F159 HydrophobicContact CG2-CE1 3.8Å; I151-I164 HydrophobicContact CD1-CD1 3.35Å
152C94Very high94.5Very high56 Ų5660.4 Ų60.438%0.37832%0.32SS..EExtended strand (participates in β ladder)trans-128.5121.1173.2-174.70000107.8M136M136-C152 WeakPolarHBondContact O-CA 3.48Å
153L90.5Very high94.5Very high43 Ų4363.4 Ų63.423%0.22534%0.336CS..  trans-109.3146.7-176.4-62.3-178.7000110M136 I151 I157 F159M136-L153 PolarHBondContact O-N 2.94Å; I151-L153 HydrophobicContact CG2-CD2 3.95Å; I151-L153 HydrophobicContact CG2-CG 4.03Å; L153-I157 HydrophobicContact CB-CB 4.35Å; L153-I157 HydrophobicContact CD1-CB 4.31Å; L153-I157 HydrophobicContact CD1-CG2 4.01Å; L153-I157 HydrophobicContact CD2-CG2 4.48Å; L153-F159 HydrophobicContact CB-CE1 4.5Å; L153-F159 HydrophobicContact CD1-CD1 3.37Å; L153-F159 HydrophobicContact CD1-CE1 3.33Å; L153-F159 HydrophobicContact CD1-CG 4.01Å; L153-F159 HydrophobicContact CD1-CZ 3.95Å; L153-F159 HydrophobicContact CG-CD1 4.12Å; L153-F159 HydrophobicContact CG-CE1 3.61Å; L153-F159 HydrophobicContact CG-CZ 4.2Å
154D87.6Confident94.5Very high121 Ų12161.8 Ų61.865%0.64733%0.326SS*.  trans-69.5161.9166.9-162.68000109.9I157D154-I157 PolarHBondContact O-N 3.08Å
155K81.4Confident94.7Very high177 Ų17757.3 Ų57.377%0.7730%0.301SS*.THydrogen-bonded Turntrans-54.2141.1-178.966.3-169.5176.9-179.30112.2I157K155-I157 VanDerWaalsContact C-N 3.32Å
156G85.9Confident94.9Very high51 Ų5161.1 Ų61.153%0.52631%0.311SS..THydrogen-bonded Turntrans83.71.6174.100000115
157I92.8Very high94.9Very high95 Ų9560.8 Ų60.849%0.48731%0.308SS..PPolyproline II helixtrans-102135.3175.5-49.5-59000109.5L153 D154 K155L153-I157 HydrophobicContact CB-CB 4.35Å; L153-I157 HydrophobicContact CD1-CB 4.31Å; L153-I157 HydrophobicContact CD1-CG2 4.01Å; L153-I157 HydrophobicContact CD2-CG2 4.48Å; D154-I157 PolarHBondContact O-N 3.08Å; K155-I157 VanDerWaalsContact C-N 3.32Å
158H92.4Very high95Very high99 Ų9960.8 Ų60.846%0.45831%0.308SS..PPolyproline II helixtrans-90.9152.9-179.4-70.9-88.8000112.3L58 E61 E62L58-H158 WeakPolarHBondContact CD1-CE1 3.5Å; L58-H158 WeakPolarHBondContact CD1-ND1 3.44Å; E61-H158 IonicContact OE2-CE1 3.58Å; E62-H158 WeakPolarHBondContact OE1-CA 3.46Å; E62-H158 WeakPolarHBondContact OE1-CB 3.48Å; E62-H158 IonicContact OE1-CE1 3.25Å; E62-H158 IonicContact OE1-CG 2.8Å; E62-H158 VanDerWaalsContact OE1-CG 3.25Å; E62-H158 IonicContact OE1-ND1 3.31Å; E62-H158 PolarHBondContact OE1-ND1 3.07Å
159F95.4Very high95Very high13 Ų1362.5 Ų62.56%0.05732%0.317CS..PPolyproline II helixtrans-84.3147.8170-62.3-74.5000111.2E62 F66 M136 I138 I151 L153 V161E62-F159 PolarHBondContact OE1-N 2.99Å; E62-F159 VanDerWaalsContact OE1-N 3.1Å; E62-F159 WeakPolarHBondContact OE2-CD2 3.44Å; F66-F159 HydrophobicContact CE2-CB 4.18Å; F66-F159 HydrophobicContact CE2-CD2 4.3Å; F66-F159 HydrophobicContact CZ-CB 4.36Å; M136-F159 HydrophobicContact CG-CE2 3.46Å; M136-F159 VanDerWaalsContact CG-CE2 3.46Å; M136-F159 HydrophobicContact CG-CZ 3.65Å; M136-F159 HydrophobicContact SD-CE2 3.59Å; M136-F159 VanDerWaalsContact SD-CE2 3.59Å; M136-F159 HydrophobicContact SD-CZ 4.25Å; I138-F159 HydrophobicContact CB-CE1 4.34Å; I138-F159 HydrophobicContact CB-CZ 4.49Å; I138-F159 HydrophobicContact CD1-CB 4.02Å; I138-F159 HydrophobicContact CD1-CD1 3.5Å; I138-F159 HydrophobicContact CD1-CD2 3.59Å; I138-F159 HydrophobicContact CD1-CE1 3.74Å; I138-F159 HydrophobicContact CD1-CE2 3.8Å; I138-F159 HydrophobicContact CD1-CG 3.43Å; I138-F159 VanDerWaalsContact CD1-CG 3.43Å; I138-F159 HydrophobicContact CD1-CZ 3.89Å; I138-F159 HydrophobicContact CG1-CD1 4.12Å; I138-F159 HydrophobicContact CG1-CD2 4.16Å; I138-F159 HydrophobicContact CG1-CE1 3.8Å; I138-F159 HydrophobicContact CG1-CE2 3.83Å; I138-F159 HydrophobicContact CG1-CG 4.3Å; I138-F159 HydrophobicContact CG1-CZ 3.66Å; I151-F159 HydrophobicContact CB-CE1 4.27Å; I151-F159 HydrophobicContact CG2-CD1 4.23Å; I151-F159 HydrophobicContact CG2-CE1 3.8Å; L153-F159 HydrophobicContact CB-CE1 4.5Å; L153-F159 HydrophobicContact CD1-CD1 3.37Å; L153-F159 HydrophobicContact CD1-CE1 3.33Å; L153-F159 HydrophobicContact CD1-CG 4.01Å; L153-F159 HydrophobicContact CD1-CZ 3.95Å; L153-F159 HydrophobicContact CG-CD1 4.12Å; L153-F159 HydrophobicContact CG-CE1 3.61Å; L153-F159 HydrophobicContact CG-CZ 4.2Å; F159-V161 PolarHBondContact O-N 2.87Å
160S97Very high95Very high55 Ų5566.3 Ų66.339%0.38533%0.333SS..  trans-8897165.2174.20000108.9R162 D163 I164S160-R162 PolarHBondContact O-N 3.34Å; S160-D163 WeakPolarHBondContact CB-OD2 3.45Å; S160-D163 PolarHBondContact O-N 2.99Å; S160-D163 WeakPolarHBondContact OG-CB 3.43Å; S160-D163 VanDerWaalsContact OG-CG 3.25Å; S160-D163 PolarHBondContact OG-N 3.26Å; S160-D163 PolarHBondContact OG-OD2 3.39Å; S160-I164 WeakPolarHBondContact O-CG1 3.1Å; S160-I164 PolarHBondContact O-N 3.45Å
161V98.4Very high95.1Very high4 Ų465.5 Ų65.52%0.02433%0.327CS..Hα-helixtrans-55.8-36.7178.7-176.10000111.3N65 F66 Y69 F73 F159 D163 I164 L165N65-V161 HydrophobicContact CB-CG2 4.41Å; N65-V161 WeakPolarHBondContact ND2-CG2 3.43Å; F66-V161 HydrophobicContact CD1-CG1 3.97Å; F66-V161 HydrophobicContact CD1-CG2 4.22Å; F66-V161 HydrophobicContact CD2-CG2 3.88Å; F66-V161 HydrophobicContact CE1-CB 4.48Å; F66-V161 HydrophobicContact CE1-CG1 4.01Å; F66-V161 HydrophobicContact CE1-CG2 4.15Å; F66-V161 HydrophobicContact CE2-CG2 3.8Å; F66-V161 HydrophobicContact CG-CG1 4.48Å; F66-V161 HydrophobicContact CG-CG2 4.08Å; F66-V161 HydrophobicContact CZ-CG2 3.91Å; Y69-V161 HydrophobicContact CD1-CG1 4.39Å; Y69-V161 HydrophobicContact CD2-CB 4.01Å; Y69-V161 HydrophobicContact CD2-CG1 3.54Å; Y69-V161 HydrophobicContact CE2-CB 4.23Å; Y69-V161 HydrophobicContact CE2-CG1 4.23Å; Y69-V161 HydrophobicContact CG-CB 4.48Å; Y69-V161 HydrophobicContact CG-CG1 3.63Å; F73-V161 HydrophobicContact CE2-CG1 3.77Å; F73-V161 HydrophobicContact CZ-CG1 4.27Å; F159-V161 PolarHBondContact O-N 2.87Å; V161-D163 PolarHBondContact O-N 3.04Å; V161-I164 PolarHBondContact O-N 3.31Å; V161-L165 WeakPolarHBondContact O-CB 3.5Å; V161-L165 PolarHBondContact O-N 3.28Å
162R98.2Very high95.2Very high173 Ų17365.7 Ų65.765%0.65333%0.328SS*.Hα-helixtrans-63.2-39175.5-66.9-176.3-176.8-174.10.3112.7Y69 S160 L165 R166Y69-R162 HydrophobicContact CE1-CG 3.99Å; Y69-R162 PolarHBondContact OH-NE 2.88Å; S160-R162 PolarHBondContact O-N 3.34Å; R162-L165 PolarHBondContact O-N 2.83Å; R162-R166 WeakPolarHBondContact O-CB 3.45Å; R162-R166 PolarHBondContact O-N 3.11Å
163D98.2Very high95.4Very high69 Ų6968.8 Ų68.837%0.36934%0.338SS..Hα-helixtrans-69.5-38.8175.7-75.5-48.9000111.8S160 V161 R166 M167S160-D163 WeakPolarHBondContact CB-OD2 3.45Å; S160-D163 PolarHBondContact O-N 2.99Å; S160-D163 WeakPolarHBondContact OG-CB 3.43Å; S160-D163 VanDerWaalsContact OG-CG 3.25Å; S160-D163 PolarHBondContact OG-N 3.26Å; S160-D163 PolarHBondContact OG-OD2 3.39Å; V161-D163 PolarHBondContact O-N 3.04Å; D163-R166 PolarHBondContact O-N 2.78Å; D163-R166 IonicContact OD1-NE 2.76Å; D163-R166 PolarHBondContact OD1-NE 3.29Å; D163-R166 IonicContact OD1-NH2 3.95Å; D163-M167 HydrophobicContact CB-CE 4.48Å; D163-M167 WeakPolarHBondContact O-CB 3.48Å; D163-M167 VanDerWaalsContact O-CG 3.24Å; D163-M167 WeakPolarHBondContact O-CG 3.35Å; D163-M167 PolarHBondContact O-N 3.41Å
164I98.7Very high95.7Very high3 Ų371.8 Ų71.82%0.01535%0.349CS..Hα-helixtrans-60.1-49.3173.3-55.4-53.3000110.2V47 F66 F73 I138 V140 I151 S160 V161 R166 M167 V168V47-I164 HydrophobicContact CG1-CG2 4.24Å; V47-I164 HydrophobicContact CG2-CG2 4.01Å; F66-I164 HydrophobicContact CZ-CG1 4.25Å; F73-I164 HydrophobicContact CE1-CG2 4.15Å; F73-I164 HydrophobicContact CZ-CB 4.3Å; F73-I164 HydrophobicContact CZ-CG2 4.01Å; I138-I164 HydrophobicContact CD1-CD1 4.15Å; I138-I164 HydrophobicContact CD1-CG1 4.07Å; I138-I164 HydrophobicContact CG2-CD1 4.4Å; V140-I164 HydrophobicContact CG2-CG2 4.3Å; I151-I164 HydrophobicContact CD1-CD1 3.35Å; S160-I164 WeakPolarHBondContact O-CG1 3.1Å; S160-I164 PolarHBondContact O-N 3.45Å; V161-I164 PolarHBondContact O-N 3.31Å; I164-R166 VanDerWaalsContact C-N 3.33Å; I164-R166 PolarHBondContact O-N 3.06Å; I164-M167 PolarHBondContact O-N 2.95Å; I164-V168 WeakPolarHBondContact O-CG2 3.17Å; I164-V168 PolarHBondContact O-N 2.89Å
165L98.8Very high96.1Very high13 Ų1367.3 Ų67.37%0.06833%0.325CS..Hα-helixtrans-59.1-43.4178-177.465.6000111.8D72 F73 I76 V161 R162 V168 K169D72-L165 HydrophobicContact CB-CD1 4.28Å; D72-L165 HydrophobicContact CB-CD2 3.77Å; F73-L165 HydrophobicContact CD1-CD1 3.78Å; F73-L165 HydrophobicContact CD2-CD1 4.29Å; F73-L165 HydrophobicContact CE1-CB 4.12Å; F73-L165 HydrophobicContact CE1-CD1 3.83Å; F73-L165 HydrophobicContact CE2-CB 4.37Å; F73-L165 HydrophobicContact CE2-CD1 4.35Å; F73-L165 HydrophobicContact CG-CD1 4.03Å; F73-L165 HydrophobicContact CZ-CB 3.84Å; F73-L165 HydrophobicContact CZ-CD1 4.13Å; I76-L165 HydrophobicContact CD1-CD1 3.56Å; I76-L165 HydrophobicContact CG1-CD1 4.41Å; V161-L165 WeakPolarHBondContact O-CB 3.5Å; V161-L165 PolarHBondContact O-N 3.28Å; R162-L165 PolarHBondContact O-N 2.83Å; L165-V168 PolarHBondContact O-N 3.16Å; L165-K169 WeakPolarHBondContact O-CG 3.46Å; L165-K169 PolarHBondContact O-N 3.01Å
166R98.6Very high96.7Very high96 Ų9666.3 Ų66.336%0.36232%0.321SS..Hα-helixtrans-60.1-47.4174.8-179.2-171.55969.75.8111.4R162 D163 I164 V168 K169 E170R162-R166 WeakPolarHBondContact O-CB 3.45Å; R162-R166 PolarHBondContact O-N 3.11Å; D163-R166 PolarHBondContact O-N 2.78Å; D163-R166 IonicContact OD1-NE 2.76Å; D163-R166 PolarHBondContact OD1-NE 3.29Å; D163-R166 IonicContact OD1-NH2 3.95Å; I164-R166 VanDerWaalsContact C-N 3.33Å; I164-R166 PolarHBondContact O-N 3.06Å; R166-V168 VanDerWaalsContact C-N 3.34Å; R166-V168 PolarHBondContact O-N 3.03Å; R166-K169 PolarHBondContact O-N 3.35Å; R166-E170 WeakPolarHBondContact CG-OE1 3.4Å; R166-E170 IonicContact CZ-OE1 3.96Å; R166-E170 IonicContact NH1-OE1 3.65Å; R166-E170 PolarHBondContact NH1-OE1 3.4Å; R166-E170 IonicContact NH1-OE2 3.48Å; R166-E170 PolarHBondContact NH1-OE2 3.23Å; R166-E170 WeakPolarHBondContact O-CG 3.4Å; R166-E170 PolarHBondContact O-N 3.31Å
167M98.7Very high97.1Very high51 Ų5169.1 Ų69.125%0.25132%0.32SS..Hα-helixtrans-61.5-41.1178.7-71175.5-167.100111.9V149 D163 I164 E170 L171V149-M167 HydrophobicContact CG1-SD 4.14Å; V149-M167 HydrophobicContact CG2-CB 4.5Å; V149-M167 HydrophobicContact CG2-SD 4.39Å; D163-M167 HydrophobicContact CB-CE 4.48Å; D163-M167 WeakPolarHBondContact O-CB 3.48Å; D163-M167 VanDerWaalsContact O-CG 3.24Å; D163-M167 WeakPolarHBondContact O-CG 3.35Å; D163-M167 PolarHBondContact O-N 3.41Å; I164-M167 PolarHBondContact O-N 2.95Å; M167-E170 PolarHBondContact O-N 3.33Å; M167-L171 WeakPolarHBondContact O-CB 3.2Å; M167-L171 VanDerWaalsContact O-CG 3.25Å; M167-L171 WeakPolarHBondContact O-CG 3.41Å; M167-L171 PolarHBondContact O-N 2.86Å
168V98.8Very high96.9Very high0 Ų068.1 Ų68.10%032%0.316CS..Hα-helixtrans-60.5-47.1175175.60000110.6Y45 V47 F73 I76 C78 V140 I164 L165 R166 E170 L171 Q172Y45-V168 HydrophobicContact CD1-CG1 3.92Å; Y45-V168 HydrophobicContact CG-CG1 4.19Å; V47-V168 HydrophobicContact CG2-CG2 4.22Å; F73-V168 HydrophobicContact CE1-CG2 4.2Å; I76-V168 HydrophobicContact CD1-CB 4.19Å; I76-V168 HydrophobicContact CD1-CG1 3.68Å; C78-V168 HydrophobicContact CB-CG1 4.11Å; V140-V168 HydrophobicContact CG1-CG2 3.81Å; V140-V168 HydrophobicContact CG2-CG2 4.22Å; I164-V168 WeakPolarHBondContact O-CG2 3.17Å; I164-V168 PolarHBondContact O-N 2.89Å; L165-V168 PolarHBondContact O-N 3.16Å; R166-V168 VanDerWaalsContact C-N 3.34Å; R166-V168 PolarHBondContact O-N 3.03Å; V168-E170 PolarHBondContact O-N 3.02Å; V168-L171 PolarHBondContact O-N 2.9Å; V168-Q172 HydrophobicContact CG1-CG 4.48Å; V168-Q172 WeakPolarHBondContact O-CG 3.42Å; V168-Q172 PolarHBondContact O-N 3.05Å
169K98.6Very high96.8Very high89 Ų8969.4 Ų69.439%0.38732%0.322SS..Hα-helixtrans-60-44.3177.6-71.7175.8176.2-1800112.2I76 L165 R166 L171 Q172 M173I76-K169 HydrophobicContact CD1-CG 3.71Å; I76-K169 HydrophobicContact CG2-CG 4.38Å; L165-K169 WeakPolarHBondContact O-CG 3.46Å; L165-K169 PolarHBondContact O-N 3.01Å; R166-K169 PolarHBondContact O-N 3.35Å; K169-L171 PolarHBondContact O-N 3.45Å; K169-Q172 PolarHBondContact O-N 3.06Å; K169-M173 WeakPolarHBondContact O-CG 3.21Å; K169-M173 PolarHBondContact O-N 3.06Å
170E98.6Very high96.6Very high102 Ų10273.1 Ų73.148%0.47734%0.342SS..Hα-helixtrans-62.8-40.9177.1-75.9172.7-169.600112.3R166 M167 V168 M173 K174R166-E170 WeakPolarHBondContact CG-OE1 3.4Å; R166-E170 IonicContact CZ-OE1 3.96Å; R166-E170 IonicContact NH1-OE1 3.65Å; R166-E170 PolarHBondContact NH1-OE1 3.4Å; R166-E170 IonicContact NH1-OE2 3.48Å; R166-E170 PolarHBondContact NH1-OE2 3.23Å; R166-E170 WeakPolarHBondContact O-CG 3.4Å; R166-E170 PolarHBondContact O-N 3.31Å; M167-E170 PolarHBondContact O-N 3.33Å; V168-E170 PolarHBondContact O-N 3.02Å; E170-M173 PolarHBondContact O-N 2.88Å; E170-K174 WeakPolarHBondContact O-CB 3.05Å; E170-K174 PolarHBondContact O-N 3.12Å
171L98.4Very high96.1Very high25 Ų2573.9 Ų73.913%0.13134%0.342CS..Hα-helixtrans-64.6-43.8176-71.4167000111.9Y45 V140 R148 V149 M167 V168 K169 M173 K174 D175Y45-L171 HydrophobicContact CE1-CB 3.99Å; Y45-L171 HydrophobicContact CE1-CD1 4.26Å; Y45-L171 WeakPolarHBondContact OH-CB 3.33Å; V140-L171 HydrophobicContact CG1-CD1 4.07Å; R148-L171 HydrophobicContact CB-CD1 3.57Å; R148-L171 HydrophobicContact CB-CD2 4.02Å; R148-L171 HydrophobicContact CB-CG 4.44Å; R148-L171 HydrophobicContact CG-CD1 4.41Å; V149-L171 HydrophobicContact CG2-CD1 3.94Å; M167-L171 WeakPolarHBondContact O-CB 3.2Å; M167-L171 VanDerWaalsContact O-CG 3.25Å; M167-L171 WeakPolarHBondContact O-CG 3.41Å; M167-L171 PolarHBondContact O-N 2.86Å; V168-L171 PolarHBondContact O-N 2.9Å; K169-L171 PolarHBondContact O-N 3.45Å; L171-M173 VanDerWaalsContact C-N 3.35Å; L171-M173 PolarHBondContact O-N 2.83Å; L171-K174 PolarHBondContact O-N 2.76Å; L171-D175 VanDerWaalsContact O-CG 3.28Å; L171-D175 PolarHBondContact O-N 3.38Å
172Q98.3Very high95.6Very high45 Ų4579.3 Ų79.321%0.2137%0.369CS..Hα-helixtrans-63.3-39.5177.2-73.4179-14.500112.8Y45 I76 V168 K169 K176Y45-Q172 HydrophobicContact CD2-CG 3.74Å; Y45-Q172 HydrophobicContact CE1-CG 4.45Å; Y45-Q172 HydrophobicContact CE2-CG 3.52Å; Y45-Q172 HydrophobicContact CG-CG 4.32Å; I76-Q172 PolarHBondContact O-NE2 3.22Å; I76-Q172 PolarHBondContact O-OE1 3.23Å; V168-Q172 HydrophobicContact CG1-CG 4.48Å; V168-Q172 WeakPolarHBondContact O-CG 3.42Å; V168-Q172 PolarHBondContact O-N 3.05Å; K169-Q172 PolarHBondContact O-N 3.06Å; Q172-K176 WeakPolarHBondContact O-CB 3.31Å; Q172-K176 PolarHBondContact O-N 2.74Å; Q172-K176 VanDerWaalsContact O-N 3.14Å
173M97.7Very high95Very high120 Ų12075.9 Ų75.959%0.59136%0.363SS*.Hα-helixtrans-61.4-46.1173.5-73.2178.861.900111K169 E170 L171 K176 E177K169-M173 WeakPolarHBondContact O-CG 3.21Å; K169-M173 PolarHBondContact O-N 3.06Å; E170-M173 PolarHBondContact O-N 2.88Å; L171-M173 VanDerWaalsContact C-N 3.35Å; L171-M173 PolarHBondContact O-N 2.83Å; M173-K176 PolarHBondContact O-N 3.01Å; M173-E177 WeakPolarHBondContact O-CG 3.11Å; M173-E177 PolarHBondContact O-N 2.82Å
174K96.6Very high94.3Very high107 Ų10777.3 Ų77.347%0.46537%0.366SS..Hα-helixtrans-63.1-44.8179.3-171.1176.2176.8620112.5E170 L171 K176 E177 D178E170-K174 WeakPolarHBondContact O-CB 3.05Å; E170-K174 PolarHBondContact O-N 3.12Å; L171-K174 PolarHBondContact O-N 2.76Å; K174-K176 VanDerWaalsContact C-N 3.27Å; K174-K176 PolarHBondContact O-N 3.16Å; K174-E177 WeakPolarHBondContact O-CB 3.37Å; K174-E177 PolarHBondContact O-N 2.91Å; K174-D178 PolarHBondContact O-N 3.24Å
175D96.5Very high93.3Very high26 Ų2683.5 Ų83.514%0.13940%0.395CS..Hα-helixtrans-61.6-39.1179.1-69.6-2.7000111.1Y45 R148 L171 D178 E179Y45-D175 PolarHBondContact OH-OD2 3.09Å; R148-D175 IonicContact CZ-OD1 3.79Å; R148-D175 VanDerWaalsContact CZ-OD1 3.31Å; R148-D175 IonicContact NH1-OD1 2.72Å; R148-D175 PolarHBondContact NH1-OD1 3.43Å; R148-D175 IonicContact NH1-OD2 3.05Å; R148-D175 PolarHBondContact NH1-OD2 3.03Å; R148-D175 VanDerWaalsContact NH1-OD2 3.1Å; R148-D175 IonicContact NH2-OD1 2.89Å; R148-D175 PolarHBondContact NH2-OD1 2.9Å; L171-D175 VanDerWaalsContact O-CG 3.28Å; L171-D175 PolarHBondContact O-N 3.38Å; D175-D178 PolarHBondContact O-N 3.4Å; D175-E179 WeakPolarHBondContact O-CG 3.45Å; D175-E179 PolarHBondContact O-N 3.2Å
176K94.7Very high92.2Very high156 Ų15685.7 Ų85.768%0.67841%0.411SS*.Hα-helixtrans-66.5-36.9175.5-172.9179.3-179179.30113Q172 M173 K174 L180Q172-K176 WeakPolarHBondContact O-CB 3.31Å; Q172-K176 PolarHBondContact O-N 2.74Å; Q172-K176 VanDerWaalsContact O-N 3.14Å; M173-K176 PolarHBondContact O-N 3.01Å; K174-K176 VanDerWaalsContact C-N 3.27Å; K174-K176 PolarHBondContact O-N 3.16Å; K176-L180 PolarHBondContact O-N 2.87Å; K176-L180 VanDerWaalsContact O-N 3.13Å
177E93.5Very high91Very high111 Ų11187.7 Ų87.752%0.51943%0.425SS..Hα-helixtrans-65.2-46.2174-73.5173.5179.100111.1M173 K174 E179 L180 D181M173-E177 WeakPolarHBondContact O-CG 3.11Å; M173-E177 PolarHBondContact O-N 2.82Å; K174-E177 WeakPolarHBondContact O-CB 3.37Å; K174-E177 PolarHBondContact O-N 2.91Å; E177-E179 VanDerWaalsContact C-N 3.33Å; E177-E179 PolarHBondContact O-N 2.91Å; E177-L180 PolarHBondContact O-N 3.37Å; E177-D181 PolarHBondContact O-N 2.78Å
178D89.9Confident89.5Confident74 Ų7490.1 Ų90.140%0.39644%0.443SS..Hα-helixtrans-61-41.4178.3-69.6-20000111.1K174 D175 D181 I182K174-D178 PolarHBondContact O-N 3.24Å; D175-D178 PolarHBondContact O-N 3.4Å; D178-D181 PolarHBondContact O-N 2.85Å; D178-I182 WeakPolarHBondContact O-CD1 3.35Å; D178-I182 VanDerWaalsContact O-CG1 3.28Å; D178-I182 WeakPolarHBondContact O-CG1 3.46Å; D178-I182 PolarHBondContact O-N 2.79Å; D178-I182 VanDerWaalsContact O-N 3.1Å
179E90.1Very high87.6Confident125 Ų12595 Ų9558%0.58447%0.473SS*.Hα-helixtrans-60.8-45.5173.8-76.6177.6-176.100112.6D175 E177 D181 I182 L183D175-E179 WeakPolarHBondContact O-CG 3.45Å; D175-E179 PolarHBondContact O-N 3.2Å; E177-E179 VanDerWaalsContact C-N 3.33Å; E177-E179 PolarHBondContact O-N 2.91Å; E179-D181 VanDerWaalsContact C-N 3.32Å; E179-D181 PolarHBondContact O-N 3.45Å; E179-I182 PolarHBondContact O-N 3.32Å; E179-L183 WeakPolarHBondContact O-CG 3.34Å; E179-L183 PolarHBondContact O-N 3.47Å
180L90Very high85.7Confident91 Ų9197.6 Ų97.648%0.47649%0.489SS..Hα-helixtrans-64.5-38.5179.9178.762.7000111.8K176 E177 L183 K184K176-L180 PolarHBondContact O-N 2.87Å; K176-L180 VanDerWaalsContact O-N 3.13Å; E177-L180 PolarHBondContact O-N 3.37Å; L180-L183 PolarHBondContact O-N 2.94Å; L180-K184 WeakPolarHBondContact O-CG 3.44Å; L180-K184 PolarHBondContact O-N 2.77Å
181D87.9Confident83.5Confident72 Ų7298.1 Ų98.139%0.38550%0.5SS..Hα-helixtrans-70.4-36.6179-76.4-11000112E177 D178 E179 L183 K184 H185E177-D181 PolarHBondContact O-N 2.78Å; D178-D181 PolarHBondContact O-N 2.85Å; E179-D181 VanDerWaalsContact C-N 3.32Å; E179-D181 PolarHBondContact O-N 3.45Å; D181-L183 VanDerWaalsContact C-N 3.31Å; D181-L183 PolarHBondContact O-N 3.18Å; D181-K184 PolarHBondContact O-N 3.37Å; D181-K184 IonicContact OD1-NZ 2.89Å; D181-K184 PolarHBondContact OD1-NZ 2.93Å; D181-H185 PolarHBondContact O-N 2.76Å; D181-H185 PolarHBondContact O-ND1 2.77Å
182I86.9Confident81.4Confident117 Ų117102.4 Ų102.460%0.653%0.527SS*.Hα-helixtrans-59.3-43.9172.2-68.7163.8000110.8D178 E179 H185 S186D178-I182 WeakPolarHBondContact O-CD1 3.35Å; D178-I182 VanDerWaalsContact O-CG1 3.28Å; D178-I182 WeakPolarHBondContact O-CG1 3.46Å; D178-I182 PolarHBondContact O-N 2.79Å; D178-I182 VanDerWaalsContact O-N 3.1Å; E179-I182 PolarHBondContact O-N 3.32Å; I182-H185 PolarHBondContact O-N 2.98Å; I182-S186 PolarHBondContact O-N 3.38Å
183L85.5Confident79.3Confident101 Ų101105.8 Ų105.853%0.52955%0.553SS.*Hα-helixtrans-62.4-45.8180-69.3171.2000112.2E179 L180 D181 H185 S186 E187E179-L183 WeakPolarHBondContact O-CG 3.34Å; E179-L183 PolarHBondContact O-N 3.47Å; L180-L183 PolarHBondContact O-N 2.94Å; D181-L183 VanDerWaalsContact C-N 3.31Å; D181-L183 PolarHBondContact O-N 3.18Å; L183-H185 VanDerWaalsContact C-N 3.32Å; L183-H185 PolarHBondContact O-N 2.6Å; L183-S186 PolarHBondContact O-N 3.29Å; L183-S186 VanDerWaalsContact O-N 3.14Å; L183-S186 PolarHBondContact O-OG 3.14Å; L183-E187 PolarHBondContact O-N 3.04Å; L183-E187 VanDerWaalsContact O-N 3.09Å
184K83.7Confident77.1Confident99 Ų99108 Ų10843%0.4357%0.566SS.*Hα-helixtrans-59.4-40.2177.8-68.5170.1-169.2152.10113.1L180 D181 T188L180-K184 WeakPolarHBondContact O-CG 3.44Å; L180-K184 PolarHBondContact O-N 2.77Å; D181-K184 PolarHBondContact O-N 3.37Å; D181-K184 IonicContact OD1-NZ 2.89Å; D181-K184 PolarHBondContact OD1-NZ 2.93Å; K184-T188 PolarHBondContact O-N 3.48Å; K184-T188 PolarHBondContact O-OG1 3.36Å
185H78.3Confident74.9Confident134 Ų134111 Ų11162%0.6259%0.587SS**Hα-helixtrans-73.9-29.9178.9-69.186.9000112D181 I182 L183 T189D181-H185 PolarHBondContact O-N 2.76Å; D181-H185 PolarHBondContact O-ND1 2.77Å; I182-H185 PolarHBondContact O-N 2.98Å; L183-H185 VanDerWaalsContact C-N 3.32Å; L183-H185 PolarHBondContact O-N 2.6Å; H185-T189 PolarHBondContact O-OG1 3.42Å
186S75.7Confident73.1Confident58 Ų58120.8 Ų120.841%0.40664%0.639SS.*Hα-helixtrans-68.1-39.4174.577.20000112.7I182 L183 T189I182-S186 PolarHBondContact O-N 3.38Å; L183-S186 PolarHBondContact O-N 3.29Å; L183-S186 VanDerWaalsContact O-N 3.14Å; L183-S186 PolarHBondContact O-OG 3.14Å; S186-T189 PolarHBondContact O-N 3.22Å
187E73.3Confident72Confident138 Ų138119 Ų11965%0.64564%0.637SS**Hα-helixtrans-66.9-38.1178.9-71178.4174.800112.6L183 T189 I190L183-E187 PolarHBondContact O-N 3.04Å; L183-E187 VanDerWaalsContact O-N 3.09Å; E187-T189 PolarHBondContact O-N 3.07Å; E187-I190 PolarHBondContact O-N 3.1Å
188T65.8Low70.8Confident102 Ų102119.4 Ų119.463%0.62664%0.643SS**Hα-helixtrans-65.8-24.9-179.7-51.20000112.5K184 T191K184-T188 PolarHBondContact O-N 3.48Å; K184-T188 PolarHBondContact O-OG1 3.36Å; T188-T191 PolarHBondContact O-OG1 3.17Å
189T59.5Low69.8Low103 Ų103121.9 Ų121.963%0.63266%0.657SS**Hα-helixtrans-80.2-22.5-178.6-55.30000112.4H185 S186 E187H185-T189 PolarHBondContact O-OG1 3.42Å; S186-T189 PolarHBondContact O-N 3.22Å; E187-T189 PolarHBondContact O-N 3.07Å
190I58.2Low68.6Low144 Ų144121.8 Ų121.874%0.73866%0.661SS**Hα-helixtrans-83.4-14.9-175.6-60.2174000112E187 T192E187-I190 PolarHBondContact O-N 3.1Å; I190-T192 VanDerWaalsContact C-N 3.28Å; I190-T192 PolarHBondContact O-N 3.1Å
191T52.3Low67.3Low113 Ų113123.7 Ų123.769%0.69367%0.672SS**  trans-86.165.9172.156.20000111.4T188T188-T191 PolarHBondContact O-OG1 3.17Å
192T55.2Low65.9Low115 Ų115127.1 Ų127.171%0.70669%0.692SS**PPolyproline II helixtrans-90.1122.1159.8-39.30000107.4I190 L194I190-T192 VanDerWaalsContact C-N 3.28Å; I190-T192 PolarHBondContact O-N 3.1Å; T192-L194 PolarHBondContact O-N 3.42Å
193P54.4Low64.4Low116 Ų116127.9 Ų127.975%0.75370%0.698SS**PPolyproline II helixtrans-60.3133.3-179.3-19.830.5000111L195P193-L195 PolarHBondContact O-N 3.46Å
194L52.2Low62.7Low167 Ų167129.9 Ų129.987%0.87471%0.711SS**PPolyproline II helixtrans-55.3124.2165.1-78.9156.7000108.1T192 D196T192-L194 PolarHBondContact O-N 3.42Å; L194-D196 PolarHBondContact O-N 3.12Å
195L49.2Very low61Low170 Ų170132.5 Ų132.589%0.8973%0.734SS**  trans-63.8114.1170.5-82.4138.5000108.7P193P193-L195 PolarHBondContact O-N 3.46Å
196D58Low59.4Low230 Ų230132.4 Ų132.4100%1.2375%0.745SS**  trans-116.60153.6-72.6-18000108.6L194L194-D196 PolarHBondContact O-N 3.12Å

Retrieved 196 of 196 residues in 49 ms (Link to these results)

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