A0A087Y8C8_POEFO Loading...

Target of rapamycin complex subunit lst8

Subunit of TORC1 and TORC2, which regulate cell growth and survival in response to nutrient and hormonal signals.

AlphaFold DB , UniProt , Accession A0A087Y8C8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 326 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
1M32Very low53.2Low234 Ų23497.9 Ų97.9100%1.15356%0.56SS**  0107.90-71.1174.8-168.200106.3V3M1-V3 PolarHBondContact O-N 2.77Å; M1-V3 VanDerWaalsContact O-N 3.16Å
2N28.1Very low55.9Low163 Ų16397.2 Ų97.287%0.87256%0.562SS**  trans-72.1105.7179.3-81.3-9.8000108.2N4N2-N4 PolarHBondContact O-N 3.28Å
3V35.6Very low58.7Low126 Ų12692.3 Ų92.376%0.76453%0.534SS*.  trans-71.9108.7162.9-169.10000104.7M1 Q5M1-V3 PolarHBondContact O-N 2.77Å; M1-V3 VanDerWaalsContact O-N 3.16Å; V3-Q5 VanDerWaalsContact C-N 3.3Å; V3-Q5 PolarHBondContact O-N 3.41Å
4N37.4Very low61.3Low154 Ų15485.8 Ų85.882%0.82450%0.496SS*.  trans-55.9103.2163.7-80.4-23.3000106.1N2 G6N2-N4 PolarHBondContact O-N 3.28Å; N4-G6 VanDerWaalsContact C-N 3.32Å; N4-G6 PolarHBondContact O-N 2.65Å
5Q45Very low63.7Low158 Ų15880.1 Ų80.174%0.73846%0.464SS*.  trans-6798.5171.6-74.5-177.8-8.900106.1V3V3-Q5 VanDerWaalsContact C-N 3.3Å; V3-Q5 PolarHBondContact O-N 3.41Å
6G54.9Low65.8Low56 Ų5675.1 Ų75.158%0.57744%0.435SS*.  trans-53.3151169.800000110.1N4N4-G6 VanDerWaalsContact C-N 3.32Å; N4-G6 PolarHBondContact O-N 2.65Å
7T62.8Low67.8Low44 Ų4470.7 Ų70.727%0.2741%0.409SS..  trans-71.9148.717853.80000109.1G9 S10 N71T7-G9 PolarHBondContact O-N 2.74Å; T7-S10 PolarHBondContact N-OG 2.83Å; T7-S10 WeakPolarHBondContact O-CB 3.47Å; T7-S10 PolarHBondContact O-N 3.21Å; T7-S10 PolarHBondContact O-OG 3.17Å; T7-S10 PolarHBondContact OG1-OG 3.02Å; T7-N71 WeakPolarHBondContact CB-O 3.45Å; T7-N71 WeakPolarHBondContact CG2-O 3.29Å
8V72.8Confident69.4Low15 Ų1566.8 Ų66.89%0.09139%0.386CS..G310 helixtrans-56.8-38-176.2177.60000111.5S10 D11 I14 F26 R36 L70V8-S10 PolarHBondContact O-N 2.79Å; V8-D11 PolarHBondContact O-N 2.99Å; V8-I14 HydrophobicContact CG1-CG2 4.44Å; V8-F26 HydrophobicContact CG1-CB 4.07Å; V8-F26 HydrophobicContact CG1-CD1 3.69Å; V8-F26 HydrophobicContact CG1-CE1 4.44Å; V8-F26 HydrophobicContact CG1-CG 4.07Å; V8-F26 HydrophobicContact CG2-CB 4.05Å; V8-F26 HydrophobicContact CG2-CG 4.23Å; V8-R36 HydrophobicContact CG2-CB 4.08Å; V8-L70 HydrophobicContact CG1-CD2 4.3Å; V8-L70 PolarHBondContact N-O 3.22Å
9G61.9Low70.8Confident13 Ų1363.3 Ų63.313%0.13437%0.366CS..G310 helixtrans-66.5-17.8177.200000115.1T7 L70T7-G9 PolarHBondContact O-N 2.74Å; G9-L70 PolarHBondContact N-O 2.92Å
10S73.2Confident72.1Confident79 Ų7964.7 Ų64.755%0.55237%0.366SS*.G310 helixtrans-86.3-13.4178.769.30000114.1T7 V8T7-S10 PolarHBondContact N-OG 2.83Å; T7-S10 WeakPolarHBondContact O-CB 3.47Å; T7-S10 PolarHBondContact O-N 3.21Å; T7-S10 PolarHBondContact O-OG 3.17Å; T7-S10 PolarHBondContact OG1-OG 3.02Å; V8-S10 PolarHBondContact O-N 2.79Å
11D81Confident73.2Confident35 Ų3562.6 Ų62.619%0.18735%0.354CS..SBendtrans-71.6135.2173.7-163.8-46.4000108.8V8 V13 R54V8-D11 PolarHBondContact O-N 2.99Å; D11-V13 PolarHBondContact O-N 2.9Å; D11-V13 VanDerWaalsContact O-N 3.1Å; D11-V13 PolarHBondContact OD1-N 2.75Å; D11-R54 PolarHBondContact O-NH2 3.35Å
12P86.1Confident76.2Confident89 Ų8954.8 Ų54.858%0.57831%0.314SS*.SBendtrans-53.2-29.5174.121.4-35.1000113.1R54P12-R54 PolarHBondContact O-NH1 3.18Å; P12-R54 PolarHBondContact O-NH2 3.44Å
13V92.8Very high79.5Confident34 Ų3447.5 Ų47.521%0.20628%0.276CS..  trans-117.6124.6-179.7-1750000111D11 A29 F320 N321 D322D11-V13 PolarHBondContact O-N 2.9Å; D11-V13 VanDerWaalsContact O-N 3.1Å; D11-V13 PolarHBondContact OD1-N 2.75Å; V13-A29 HydrophobicContact CB-CB 4.37Å; V13-A29 HydrophobicContact CG1-CB 3.73Å; V13-F320 HydrophobicContact CG1-CD2 4.29Å; V13-F320 HydrophobicContact CG1-CE2 3.46Å; V13-F320 VanDerWaalsContact CG1-CE2 3.46Å; V13-F320 HydrophobicContact CG1-CZ 3.76Å; V13-N321 CarbonylContact C-O 3.55Å; V13-N321 WeakPolarHBondContact CA-O 3.35Å; V13-D322 HydrophobicContact CG1-CB 4.34Å; V13-D322 HydrophobicContact CG2-CB 3.9Å
14I94.7Very high82.4Confident1 Ų141.5 Ų41.51%0.00524%0.239CC..EExtended strand (participates in β ladder)trans-102.9117.5170.1-61.3157.1000107.7V8 V50 R54 L70 F320 N321V8-I14 HydrophobicContact CG1-CG2 4.44Å; I14-V50 HydrophobicContact CD1-CG1 4.17Å; I14-V50 HydrophobicContact CG2-CG2 3.91Å; I14-R54 HydrophobicContact CD1-CB 4.24Å; I14-R54 VanDerWaalsContact CD1-NH2 3.35Å; I14-L70 HydrophobicContact CD1-CD1 4Å; I14-F320 CarbonylContact O-C 3.59Å; I14-F320 WeakPolarHBondContact O-CA 3.5Å; I14-N321 PolarHBondContact N-O 3.17Å; I14-N321 PolarHBondContact O-N 3.46Å
15L97.1Very high85.3Confident1 Ų136.1 Ų36.11%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-120.4118.9167.4172.358.7000109.1T17 F26 W27 V286 Y308 A319 F320L15-T17 HydrophobicContact CD1-CG2 4.41Å; L15-F26 CarbonylContact O-C 3.56Å; L15-F26 WeakPolarHBondContact O-CA 3.3Å; L15-W27 HydrophobicContact CB-CB 4.37Å; L15-W27 HydrophobicContact CD2-CB 4.08Å; L15-W27 HydrophobicContact CG-CB 4.16Å; L15-W27 HydrophobicContact CG-CG 4.48Å; L15-W27 PolarHBondContact O-N 3.41Å; L15-V286 HydrophobicContact CD1-CG1 3.89Å; L15-V286 HydrophobicContact CD1-CG2 4.48Å; L15-V286 HydrophobicContact CD2-CG1 4.32Å; L15-Y308 HydrophobicContact CD2-CD1 4.15Å; L15-Y308 HydrophobicContact CD2-CD2 4.03Å; L15-Y308 HydrophobicContact CD2-CE1 3.7Å; L15-Y308 HydrophobicContact CD2-CE2 3.56Å; L15-Y308 HydrophobicContact CD2-CG 4.31Å; L15-A319 WeakPolarHBondContact CA-O 3.06Å; L15-F320 HydrophobicContact CB-CD2 4.28Å; L15-F320 HydrophobicContact CD1-CD2 4.2Å
16A97.9Very high87.7Confident0 Ų028.6 Ų28.60%017%0.172CC..EExtended strand (participates in β ladder)trans-123.9145.4174.700000111.2V24 R25 F26 L48 I57 L318 A319A16-V24 HydrophobicContact CB-CG1 4.46Å; A16-R25 CarbonylContact C-O 3.6Å; A16-R25 WeakPolarHBondContact CA-O 3.44Å; A16-F26 HydrophobicContact CB-CD1 3.75Å; A16-F26 HydrophobicContact CB-CE1 3.78Å; A16-L48 HydrophobicContact CB-CD1 4.48Å; A16-I57 HydrophobicContact CB-CD1 3.49Å; A16-I57 VanDerWaalsContact CB-CD1 3.49Å; A16-L318 CarbonylContact O-C 3.53Å; A16-L318 VanDerWaalsContact O-CA 3.27Å; A16-L318 WeakPolarHBondContact O-CA 3.42Å; A16-A319 HydrophobicContact CB-CB 4.48Å; A16-A319 PolarHBondContact N-O 3.23Å; A16-A319 PolarHBondContact O-N 2.54Å
17T98.4Very high89.7Confident0 Ų026.3 Ų26.30%015%0.146CC..EExtended strand (participates in β ladder)trans-135.9147.2177.560.40000110.6L15 V24 R25 W27 A294 H311 V315 L318L15-T17 HydrophobicContact CD1-CG2 4.41Å; T17-V24 WeakPolarHBondContact O-CA 3.42Å; T17-R25 PolarHBondContact N-O 2.89Å; T17-R25 PolarHBondContact O-N 3.36Å; T17-W27 PolarHBondContact OG1-NE1 3.28Å; T17-A294 HydrophobicContact CG2-CB 3.77Å; T17-H311 PolarHBondContact O-NE2 3.39Å; T17-H311 PolarHBondContact OG1-CD2 2.88Å; T17-H311 PolarHBondContact OG1-NE2 3.01Å; T17-V315 HydrophobicContact CG2-CG1 4.46Å; T17-L318 HydrophobicContact CG2-CB 4.26Å
18A98.3Very high91.1Very high0 Ų026.9 Ų26.90%015%0.146CC..EExtended strand (participates in β ladder)trans-150.9166.217500000112.6V24 V45 L48 V315 V316 C317A18-V24 HydrophobicContact CB-CB 4.44Å; A18-V24 HydrophobicContact CB-CG2 3.99Å; A18-V45 HydrophobicContact CB-CB 3.65Å; A18-V45 HydrophobicContact CB-CG1 4.03Å; A18-V45 HydrophobicContact CB-CG2 3.77Å; A18-L48 HydrophobicContact CB-CD1 3.6Å; A18-L48 HydrophobicContact CB-CD2 4.48Å; A18-L48 HydrophobicContact CB-CG 4.19Å; A18-V315 WeakPolarHBondContact O-CG1 3.42Å; A18-V316 PolarHBondContact O-N 3.02Å; A18-C317 PolarHBondContact N-O 3.17Å; A18-C317 VanDerWaalsContact N-O 3.11Å; A18-C317 PolarHBondContact O-N 3.2Å
19G96.1Very high91.9Very high0 Ų026.8 Ų26.80%015%0.147CC..EExtended strand (participates in β ladder)trans-175.8-135.9178.200000112.9A314G19-A314 WeakPolarHBondContact CA-O 3.48Å
20Y96Very high93.2Very high92 Ų9231.6 Ų31.636%0.36117%0.166SC..THydrogen-bonded Turntrans-86.3-4-170.5-63.9-72.4000115H22 Q44 K313 A314 V316Y20-H22 PolarHBondContact O-N 2.9Å; Y20-Q44 HydrophobicContact CD1-CB 3.53Å; Y20-Q44 HydrophobicContact CD1-CG 4.1Å; Y20-Q44 HydrophobicContact CE1-CB 3.79Å; Y20-Q44 HydrophobicContact CE1-CG 3.82Å; Y20-Q44 HydrophobicContact CG-CB 4.46Å; Y20-K313 VanDerWaalsContact O-CD 3.3Å; Y20-K313 WeakPolarHBondContact O-CD 3.47Å; Y20-K313 PolarHBondContact O-NZ 2.94Å; Y20-A314 HydrophobicContact CD2-CB 3.89Å; Y20-A314 HydrophobicContact CE2-CB 4.34Å; Y20-A314 PolarHBondContact N-O 2.91Å; Y20-A314 VanDerWaalsContact N-O 3.13Å; Y20-V316 HydrophobicContact CD2-CG1 3.91Å; Y20-V316 HydrophobicContact CE2-CG1 3.36Å
21D95.4Very high94Very high20 Ų2029.6 Ų29.611%0.10715%0.151CC..THydrogen-bonded Turntrans-86.410.3-17875.7-10.2000114.1T23 H311 Q312 K313D21-T23 VanDerWaalsContact CG-OG1 3.23Å; D21-T23 PolarHBondContact O-N 3.04Å; D21-T23 PolarHBondContact OD1-N 3.39Å; D21-T23 PolarHBondContact OD1-OG1 2.74Å; D21-T23 PolarHBondContact OD2-OG1 3.02Å; D21-H311 IonicContact OD1-CE1 3.6Å; D21-H311 IonicContact OD1-ND1 3.34Å; D21-H311 PolarHBondContact OD1-ND1 2.83Å; D21-H311 WeakPolarHBondContact OD2-CA 3.41Å; D21-H311 WeakPolarHBondContact OD2-CB 3.25Å; D21-H311 IonicContact OD2-CE1 2.75Å; D21-H311 IonicContact OD2-CG 3.97Å; D21-H311 IonicContact OD2-ND1 2.91Å; D21-H311 PolarHBondContact OD2-ND1 3.25Å; D21-Q312 HydrophobicContact CB-CB 4.26Å; D21-Q312 PolarHBondContact OD2-N 3.43Å; D21-K313 HydrophobicContact CB-CB 3.96Å; D21-K313 HydrophobicContact CB-CD 4.48Å; D21-K313 HydrophobicContact CB-CG 4.18Å
22H95.1Very high94.5Very high70 Ų7028.8 Ų28.832%0.32415%0.151SC..SBendtrans60.825.9179-53.6-63.3000113.6Y20 H40 S43Y20-H22 PolarHBondContact O-N 2.9Å; H22-H40 WeakPolarHBondContact CA-O 3.33Å; H22-H40 WeakPolarHBondContact CB-O 3.32Å; H22-H40 CarbonylContact O-C 3.54Å; H22-H40 PolarHBondContact O-N 3.42Å; H22-S43 PolarHBondContact ND1-O 2.93Å
23T96.3Very high94.9Very high11 Ų1129.3 Ų29.37%0.06715%0.148CC..EExtended strand (participates in β ladder)trans-128.1146.4174.968.90000112.2D21 T37 V38D21-T23 VanDerWaalsContact CG-OG1 3.23Å; D21-T23 PolarHBondContact O-N 3.04Å; D21-T23 PolarHBondContact OD1-N 3.39Å; D21-T23 PolarHBondContact OD1-OG1 2.74Å; D21-T23 PolarHBondContact OD2-OG1 3.02Å; T23-T37 HydrophobicContact CG2-CG2 3.89Å; T23-V38 CarbonylContact C-O 3.51Å; T23-V38 VanDerWaalsContact CA-O 3.32Å; T23-V38 WeakPolarHBondContact CA-O 3.46Å
24V97.7Very high95Very high0 Ų029.6 Ų29.60%015%0.152CC..EExtended strand (participates in β ladder)trans-106.5121.2162.2-175.70000106.7A16 T17 A18 F26 V38 H40 V45 L48A16-V24 HydrophobicContact CB-CG1 4.46Å; T17-V24 WeakPolarHBondContact O-CA 3.42Å; A18-V24 HydrophobicContact CB-CB 4.44Å; A18-V24 HydrophobicContact CB-CG2 3.99Å; V24-F26 HydrophobicContact CG1-CE2 4.14Å; V24-F26 HydrophobicContact CG1-CZ 4.08Å; V24-V38 HydrophobicContact CB-CB 4.31Å; V24-V38 PolarHBondContact N-O 3.02Å; V24-V38 PolarHBondContact O-N 3.23Å; V24-H40 HydrophobicContact CG2-CB 4.24Å; V24-V45 HydrophobicContact CG2-CG2 4.26Å; V24-L48 HydrophobicContact CG1-CD1 4.36Å; V24-L48 HydrophobicContact CG1-CD2 4.16Å; V24-L48 HydrophobicContact CG2-CD2 4.44Å
25R97.4Very high94.9Very high41 Ų4132.1 Ų32.116%0.15517%0.167CC..EExtended strand (participates in β ladder)trans-109.4135.2-178.4-68.4-179.3178.9-108.2-0.5110.3A16 T17 W27 T37 G310A16-R25 CarbonylContact C-O 3.6Å; A16-R25 WeakPolarHBondContact CA-O 3.44Å; T17-R25 PolarHBondContact N-O 2.89Å; T17-R25 PolarHBondContact O-N 3.36Å; R25-W27 HydrophobicContact CB-CZ2 3.71Å; R25-W27 HydrophobicContact CG-CZ2 4.29Å; R25-W27 PolarHBondContact O-NE1 3.19Å; R25-T37 HydrophobicContact CG-CG2 4.09Å; R25-G310 PolarHBondContact NH1-O 2.7Å; R25-G310 PolarHBondContact NH2-O 2.91Å
26F96.8Very high94.7Very high0 Ų033 Ų330%017%0.17CC..EExtended strand (participates in β ladder)trans-106.4137175.3-60.3-88.3000109.4V8 L15 A16 V24 C34 T35 R36 V38 I57 L70V8-F26 HydrophobicContact CG1-CB 4.07Å; V8-F26 HydrophobicContact CG1-CD1 3.69Å; V8-F26 HydrophobicContact CG1-CE1 4.44Å; V8-F26 HydrophobicContact CG1-CG 4.07Å; V8-F26 HydrophobicContact CG2-CB 4.05Å; V8-F26 HydrophobicContact CG2-CG 4.23Å; L15-F26 CarbonylContact O-C 3.56Å; L15-F26 WeakPolarHBondContact O-CA 3.3Å; A16-F26 HydrophobicContact CB-CD1 3.75Å; A16-F26 HydrophobicContact CB-CE1 3.78Å; V24-F26 HydrophobicContact CG1-CE2 4.14Å; V24-F26 HydrophobicContact CG1-CZ 4.08Å; F26-C34 CarbonylContact O-C 3.53Å; F26-C34 WeakPolarHBondContact O-CA 3.46Å; F26-T35 PolarHBondContact O-N 2.97Å; F26-T35 PolarHBondContact O-OG1 3.25Å; F26-R36 HydrophobicContact CB-CB 4.29Å; F26-R36 HydrophobicContact CD2-CB 4.03Å; F26-R36 HydrophobicContact CD2-CG 4.13Å; F26-R36 PolarHBondContact N-O 2.94Å; F26-V38 HydrophobicContact CD2-CG2 4.48Å; F26-V38 HydrophobicContact CE2-CB 4.22Å; F26-V38 HydrophobicContact CE2-CG2 3.72Å; F26-I57 HydrophobicContact CE1-CD1 4.11Å; F26-I57 HydrophobicContact CE1-CG2 4.05Å; F26-I57 HydrophobicContact CZ-CG2 3.84Å; F26-L70 HydrophobicContact CD1-CD2 4.22Å; F26-L70 HydrophobicContact CE1-CD2 3.47Å; F26-L70 VanDerWaalsContact CE1-CD2 3.47Å; F26-L70 HydrophobicContact CZ-CD2 4.09Å
27W96.3Very high94.6Very high8 Ų835.5 Ų35.53%0.0319%0.185CC..EExtended strand (participates in β ladder)trans-127.8144.5-171.2-51.489.5000110.8L15 T17 R25 A29 I33 C34 Y308 S309L15-W27 HydrophobicContact CB-CB 4.37Å; L15-W27 HydrophobicContact CD2-CB 4.08Å; L15-W27 HydrophobicContact CG-CB 4.16Å; L15-W27 HydrophobicContact CG-CG 4.48Å; L15-W27 PolarHBondContact O-N 3.41Å; T17-W27 PolarHBondContact OG1-NE1 3.28Å; R25-W27 HydrophobicContact CB-CZ2 3.71Å; R25-W27 HydrophobicContact CG-CZ2 4.29Å; R25-W27 PolarHBondContact O-NE1 3.19Å; W27-A29 PolarHBondContact O-N 3.32Å; W27-I33 WeakPolarHBondContact CA-O 3.44Å; W27-C34 HydrophobicContact CD2-CB 4.45Å; W27-C34 HydrophobicContact CE3-CB 3.78Å; W27-C34 HydrophobicContact CH2-CB 4.15Å; W27-C34 HydrophobicContact CZ3-CB 3.62Å; W27-Y308 HydrophobicContact CB-CD1 3.87Å; W27-Y308 HydrophobicContact CB-CE1 4.18Å; W27-Y308 HydrophobicContact CD2-CD1 4.05Å; W27-Y308 HydrophobicContact CD2-CG 4.32Å; W27-Y308 HydrophobicContact CE3-CD1 4Å; W27-Y308 HydrophobicContact CE3-CG 4.42Å; W27-Y308 HydrophobicContact CG-CD1 4.01Å; W27-Y308 HydrophobicContact CG-CG 4.42Å; W27-S309 VanDerWaalsContact CH2-O 3.32Å; W27-S309 WeakPolarHBondContact CH2-O 3.47Å; W27-S309 WeakPolarHBondContact CZ3-O 3.42Å
28Q92.4Very high94.5Very high55 Ų5535.5 Ų35.526%0.25719%0.185SC..  trans-78.7111.7160.2-86.9167.36.400109.2H30 S31 G32 I33 T35Q28-H30 PolarHBondContact O-N 3.23Å; Q28-S31 WeakPolarHBondContact CB-OG 3.41Å; Q28-S31 PolarHBondContact O-N 2.79Å; Q28-S31 VanDerWaalsContact O-N 3.11Å; Q28-S31 PolarHBondContact OE1-OG 3.15Å; Q28-G32 PolarHBondContact O-N 2.94Å; Q28-I33 PolarHBondContact N-O 3.41Å; Q28-T35 HydrophobicContact CB-CG2 4.35Å; Q28-T35 HydrophobicContact CG-CG2 3.55Å
29A89.9Confident94.3Very high14 Ų1440 Ų4012%0.11621%0.207CC..THydrogen-bonded Turntrans-56.7-35.4-177.600000112.6V13 W27 R306 Y308V13-A29 HydrophobicContact CB-CB 4.37Å; V13-A29 HydrophobicContact CG1-CB 3.73Å; W27-A29 PolarHBondContact O-N 3.32Å; A29-R306 WeakPolarHBondContact O-CD 3.22Å; A29-R306 PolarHBondContact O-NE 2.99Å; A29-Y308 WeakPolarHBondContact CA-OH 3.41Å; A29-Y308 PolarHBondContact O-OH 3.47Å
30H87.6Confident94.2Very high114 Ų11440 Ų4053%0.52821%0.207SC..THydrogen-bonded Turntrans-86.3-2-177.971.972.2000114.8Q28 R306Q28-H30 PolarHBondContact O-N 3.23Å; H30-R306 VanDerWaalsContact C-NH1 3.26Å; H30-R306 PolarHBondContact O-NH1 3.23Å; H30-R306 PolarHBondContact O-NH2 3.13Å
31S91Very high94Very high36 Ų3641 Ų4125%0.25221%0.214SC..THydrogen-bonded Turntrans-128.4-24.8-179.470.30000112.6Q28 I33Q28-S31 WeakPolarHBondContact CB-OG 3.41Å; Q28-S31 PolarHBondContact O-N 2.79Å; Q28-S31 VanDerWaalsContact O-N 3.11Å; Q28-S31 PolarHBondContact OE1-OG 3.15Å; S31-I33 WeakPolarHBondContact OG-CB 3.37Å; S31-I33 WeakPolarHBondContact OG-CG1 3.4Å; S31-I33 PolarHBondContact OG-N 3.27Å
32G92.1Very high93.7Very high18 Ų1846.4 Ų46.419%0.18624%0.243CC..  trans78.63.3-171.600000113.2Q28Q28-G32 PolarHBondContact O-N 2.94Å
33I94.1Very high93.6Very high100 Ų10043.2 Ų43.251%0.51323%0.229SC..  trans-80.4130-178-61172.3000109.3W27 Q28 S31 T35W27-I33 WeakPolarHBondContact CA-O 3.44Å; Q28-I33 PolarHBondContact N-O 3.41Å; S31-I33 WeakPolarHBondContact OG-CB 3.37Å; S31-I33 WeakPolarHBondContact OG-CG1 3.4Å; S31-I33 PolarHBondContact OG-N 3.27Å; I33-T35 PolarHBondContact O-N 2.54Å
34C95.3Very high93.6Very high41 Ų4145 Ų4528%0.27724%0.237SC..EExtended strand (participates in β ladder)trans-70.9111.1169.3-174.30000109F26 W27 T37F26-C34 CarbonylContact O-C 3.53Å; F26-C34 WeakPolarHBondContact O-CA 3.46Å; W27-C34 HydrophobicContact CD2-CB 4.45Å; W27-C34 HydrophobicContact CE3-CB 3.78Å; W27-C34 HydrophobicContact CH2-CB 4.15Å; W27-C34 HydrophobicContact CZ3-CB 3.62Å; C34-T37 PolarHBondContact SG-OG1 2.88Å
35T92.3Very high93.6Very high53 Ų5345 Ų4533%0.32524%0.237SC..EExtended strand (participates in β ladder)trans-80.3-39.8-17951.10000111.9F26 Q28 I33F26-T35 PolarHBondContact O-N 2.97Å; F26-T35 PolarHBondContact O-OG1 3.25Å; Q28-T35 HydrophobicContact CB-CG2 4.35Å; Q28-T35 HydrophobicContact CG-CG2 3.55Å; I33-T35 PolarHBondContact O-N 2.54Å
36R92.6Very high93.6Very high21 Ų2145.1 Ų45.18%0.07924%0.24CC..EExtended strand (participates in β ladder)trans-149.4143.6-176.5178.2175167.4-161.4-3.2110.7V8 F26 V38 D69 S72 N74V8-R36 HydrophobicContact CG2-CB 4.08Å; F26-R36 HydrophobicContact CB-CB 4.29Å; F26-R36 HydrophobicContact CD2-CB 4.03Å; F26-R36 HydrophobicContact CD2-CG 4.13Å; F26-R36 PolarHBondContact N-O 2.94Å; R36-V38 HydrophobicContact CG-CG2 4.28Å; R36-D69 PolarHBondContact NH1-O 2.84Å; R36-D69 PolarHBondContact NH2-O 2.89Å; R36-D69 VanDerWaalsContact NH2-O 3.13Å; R36-S72 VanDerWaalsContact CZ-O 3.24Å; R36-S72 PolarHBondContact NH1-O 3.09Å; R36-S72 PolarHBondContact NH2-O 3.05Å; R36-N74 PolarHBondContact NH2-O 3.03Å
37T95.2Very high93.6Very high52 Ų5245.3 Ų45.332%0.31924%0.241SC..EExtended strand (participates in β ladder)trans-122128.5171.2-56.10000108.8T23 R25 C34T23-T37 HydrophobicContact CG2-CG2 3.89Å; R25-T37 HydrophobicContact CG-CG2 4.09Å; C34-T37 PolarHBondContact SG-OG1 2.88Å
38V96Very high93.7Very high0 Ų045 Ų450%024%0.24CC..EExtended strand (participates in β ladder)trans-111138.8178.3162.90000108.7T23 V24 F26 R36 Y68 P75T23-V38 CarbonylContact C-O 3.51Å; T23-V38 VanDerWaalsContact CA-O 3.32Å; T23-V38 WeakPolarHBondContact CA-O 3.46Å; V24-V38 HydrophobicContact CB-CB 4.31Å; V24-V38 PolarHBondContact N-O 3.02Å; V24-V38 PolarHBondContact O-N 3.23Å; F26-V38 HydrophobicContact CD2-CG2 4.48Å; F26-V38 HydrophobicContact CE2-CB 4.22Å; F26-V38 HydrophobicContact CE2-CG2 3.72Å; R36-V38 HydrophobicContact CG-CG2 4.28Å; V38-Y68 HydrophobicContact CG1-CD1 3.32Å; V38-Y68 HydrophobicContact CG1-CD2 4.31Å; V38-Y68 HydrophobicContact CG1-CE1 3.12Å; V38-Y68 HydrophobicContact CG1-CE2 4.17Å; V38-Y68 HydrophobicContact CG1-CG 3.9Å; V38-P75 WeakPolarHBondContact CG1-O 3.06Å
39Q94.9Very high94Very high95 Ų9545 Ų4544%0.44424%0.241SC..EExtended strand (participates in β ladder)trans-84.1129.9178.8-63-63.5-45.300109.9Q41 Y68Q39-Q41 HydrophobicContact CB-CG 4.48Å; Q39-Y68 PolarHBondContact O-OH 2.68Å; Q39-Y68 VanDerWaalsContact O-OH 3.08Å
40H94.1Very high94.3Very high0 Ų045 Ų450%024%0.239CC..  trans-124.973.1174.6-174.8-83.6000108.4H22 V24 S43 V45 H64 Y68H22-H40 WeakPolarHBondContact CA-O 3.33Å; H22-H40 WeakPolarHBondContact CB-O 3.32Å; H22-H40 CarbonylContact O-C 3.54Å; H22-H40 PolarHBondContact O-N 3.42Å; V24-H40 HydrophobicContact CG2-CB 4.24Å; H40-S43 PolarHBondContact ND1-O 2.74Å; H40-S43 VanDerWaalsContact O-O 3.13Å; H40-V45 HydrophobicContact CB-CG2 4.28Å; H40-H64 AromaticContact CE1-NE2 3.24Å; H40-H64 PolarHBondContact CE1-NE2 2.75Å; H40-H64 AromaticContact NE2-CD2 3.75Å; H40-H64 AromaticContact NE2-NE2 3.08Å; H40-H64 PolarHBondContact NE2-NE2 3.39Å; H40-Y68 PolarHBondContact CD2-OH 3.49Å; H40-Y68 VanDerWaalsContact CD2-OH 3.32Å
41Q90.6Very high94.7Very high112 Ų11239.9 Ų39.952%0.52322%0.215SC..THydrogen-bonded Turntrans-71164.4-177.2-64.9-177-7.600111.6Q39 S43 R66Q39-Q41 HydrophobicContact CB-CG 4.48Å; Q41-S43 PolarHBondContact O-N 3.35Å; Q41-R66 PolarHBondContact O-NH1 3.37Å; Q41-R66 PolarHBondContact O-NH2 3.05Å
42D89.4Confident94.9Very high134 Ų13440.4 Ų40.472%0.71722%0.218SC*.THydrogen-bonded Turntrans67.3-1.5172.3-43-50.6000116.3R66D42-R66 IonicContact OD2-NH2 2.79Å
43S93.6Very high94.9Very high3 Ų343.8 Ų43.82%0.02123%0.232CC..SBendtrans-162.3155.2175.4-172.30000112.8H22 H40 Q41 Y62 H64H22-S43 PolarHBondContact ND1-O 2.93Å; H40-S43 PolarHBondContact ND1-O 2.74Å; H40-S43 VanDerWaalsContact O-O 3.13Å; Q41-S43 PolarHBondContact O-N 3.35Å; S43-Y62 WeakPolarHBondContact OG-CB 3.47Å; S43-Y62 PolarHBondContact OG-N 2.79Å; S43-H64 VanDerWaalsContact CB-CE1 3.42Å; S43-H64 WeakPolarHBondContact CB-CE1 3.47Å
44Q95.6Very high94.8Very high49 Ų4939.9 Ų39.923%0.22921%0.211CC..  trans-71.5163.6160.570.9-78.10.700111.5Y20 G61 N87Y20-Q44 HydrophobicContact CD1-CB 3.53Å; Y20-Q44 HydrophobicContact CD1-CG 4.1Å; Y20-Q44 HydrophobicContact CE1-CB 3.79Å; Y20-Q44 HydrophobicContact CE1-CG 3.82Å; Y20-Q44 HydrophobicContact CG-CB 4.46Å; Q44-G61 WeakPolarHBondContact O-CA 3.4Å; Q44-N87 PolarHBondContact NE2-OD1 3.42Å; Q44-N87 VanDerWaalsContact NE2-OD1 3.13Å
45V97.8Very high94.8Very high0 Ų039.3 Ų39.30%021%0.207CC..EExtended strand (participates in β ladder)trans-106.8120173.3-171.90000108.9A18 V24 H40 L48 A59 V316 C317A18-V45 HydrophobicContact CB-CB 3.65Å; A18-V45 HydrophobicContact CB-CG1 4.03Å; A18-V45 HydrophobicContact CB-CG2 3.77Å; V24-V45 HydrophobicContact CG2-CG2 4.26Å; H40-V45 HydrophobicContact CB-CG2 4.28Å; V45-L48 HydrophobicContact CG1-CD2 3.89Å; V45-L48 HydrophobicContact CG1-CG 3.89Å; V45-A59 HydrophobicContact CG1-CB 3.86Å; V45-A59 HydrophobicContact CG2-CB 4.33Å; V45-V316 WeakPolarHBondContact O-CG2 3.24Å; V45-C317 PolarHBondContact O-SG 3.21Å; V45-C317 VanDerWaalsContact O-SG 3.34Å
46N97.6Very high94.9Very high42 Ų4238.1 Ų38.123%0.22520%0.198CC..EExtended strand (participates in β ladder)trans-90.6-33.4-178.6-58.4-39.1000112.1A60 N87 I88N46-A60 PolarHBondContact N-O 3.1Å; N46-N87 PolarHBondContact ND2-OD1 3.04Å; N46-I88 WeakPolarHBondContact CB-O 3.41Å; N46-I88 PolarHBondContact ND2-O 3.28Å
47S97.9Very high95.1Very high4 Ų437.1 Ų37.13%0.02820%0.195CC..EExtended strand (participates in β ladder)trans-145.5138.6179.4-169.20000110.3A60S47-A60 PolarHBondContact N-O 3.14Å; S47-A60 PolarHBondContact O-N 2.83Å
48L98.2Very high95.3Very high1 Ų134.6 Ų34.61%0.00518%0.179CC..EExtended strand (participates in β ladder)trans-119.3137.3172.9-77.7172.8000109A16 A18 V24 V45 I57 A58 A59 A319A16-L48 HydrophobicContact CB-CD1 4.48Å; A18-L48 HydrophobicContact CB-CD1 3.6Å; A18-L48 HydrophobicContact CB-CD2 4.48Å; A18-L48 HydrophobicContact CB-CG 4.19Å; V24-L48 HydrophobicContact CG1-CD1 4.36Å; V24-L48 HydrophobicContact CG1-CD2 4.16Å; V24-L48 HydrophobicContact CG2-CD2 4.44Å; V45-L48 HydrophobicContact CG1-CD2 3.89Å; V45-L48 HydrophobicContact CG1-CG 3.89Å; L48-I57 HydrophobicContact CD2-CD1 4.07Å; L48-I57 HydrophobicContact CD2-CG1 4.33Å; L48-A58 VanDerWaalsContact CA-O 3.32Å; L48-A58 WeakPolarHBondContact CA-O 3.33Å; L48-A58 WeakPolarHBondContact CD2-O 3.45Å; L48-A59 HydrophobicContact CD2-CB 3.79Å; L48-A319 HydrophobicContact CB-CB 3.85Å
49E98.3Very high95.4Very high57 Ų5734.6 Ų34.627%0.26618%0.179SC..EExtended strand (participates in β ladder)trans-146.5133.8174.3-161.683.617300110I57 A58 V91 F93E49-I57 CarbonylContact O-C 3.57Å; E49-I57 WeakPolarHBondContact O-CA 3.44Å; E49-I57 WeakPolarHBondContact O-CG1 3.33Å; E49-A58 PolarHBondContact N-O 3.03Å; E49-A58 VanDerWaalsContact N-O 3.13Å; E49-A58 PolarHBondContact O-N 3.27Å; E49-V91 HydrophobicContact CB-CG1 3.97Å; E49-F93 HydrophobicContact CB-CD2 4.2Å; E49-F93 HydrophobicContact CB-CE2 3.94Å; E49-F93 HydrophobicContact CG-CD2 3.8Å; E49-F93 HydrophobicContact CG-CE2 4.06Å
50V97.1Very high95.5Very high13 Ų1330.1 Ų30.18%0.07916%0.158CC..EExtended strand (participates in β ladder)trans-84.2138.4173.91720000108.7I14 I57 L70 A319 N321I14-V50 HydrophobicContact CD1-CG1 4.17Å; I14-V50 HydrophobicContact CG2-CG2 3.91Å; V50-I57 HydrophobicContact CG2-CB 4.38Å; V50-I57 HydrophobicContact CG2-CD1 4.05Å; V50-I57 HydrophobicContact CG2-CG1 4.08Å; V50-L70 HydrophobicContact CG1-CD1 3.91Å; V50-L70 HydrophobicContact CG2-CD1 4.48Å; V50-A319 HydrophobicContact CG2-CB 4.05Å; V50-N321 HydrophobicContact CB-CB 4.4Å; V50-N321 HydrophobicContact CG1-CB 4.37Å
51T96.2Very high95.7Very high6 Ų630.1 Ų30.14%0.03716%0.158CC..  trans-65.1148.117654.80000110.8D53 R54 S55 M56 M67 F93T51-D53 WeakPolarHBondContact CB-OD1 3.39Å; T51-D53 PolarHBondContact O-N 3.1Å; T51-D53 PolarHBondContact OG1-OD1 3.16Å; T51-R54 WeakPolarHBondContact O-CA 3.36Å; T51-R54 PolarHBondContact O-N 2.93Å; T51-S55 PolarHBondContact OG1-N 3.11Å; T51-M56 HydrophobicContact CG2-CB 3.99Å; T51-M56 PolarHBondContact N-O 3.33Å; T51-M56 PolarHBondContact OG1-N 3.27Å; T51-M56 PolarHBondContact OG1-O 3.49Å; T51-M56 VanDerWaalsContact OG1-O 3.08Å; T51-M67 HydrophobicContact CG2-CE 3.73Å; T51-F93 HydrophobicContact CG2-CD1 4.37Å; T51-F93 HydrophobicContact CG2-CD2 4.34Å; T51-F93 HydrophobicContact CG2-CE1 3.89Å; T51-F93 HydrophobicContact CG2-CE2 3.86Å; T51-F93 HydrophobicContact CG2-CZ 3.61Å
52P93.6Very high96Very high48 Ų4829.6 Ų29.631%0.31215%0.152SC..THydrogen-bonded Turntrans-58.8-32-178-27.135.6000114.1R54 F93 E95P52-R54 PolarHBondContact O-N 2.91Å; P52-F93 HydrophobicContact CG-CB 3.92Å; P52-E95 WeakPolarHBondContact CB-O 3.38Å
53D92.3Very high96.3Very high88 Ų8826.8 Ų26.847%0.47114%0.135SC..THydrogen-bonded Turntrans-77.7-0.2175.671.7-13.2000113.7T51 S55T51-D53 WeakPolarHBondContact CB-OD1 3.39Å; T51-D53 PolarHBondContact O-N 3.1Å; T51-D53 PolarHBondContact OG1-OD1 3.16Å; D53-S55 PolarHBondContact O-N 2.98Å; D53-S55 VanDerWaalsContact O-N 3.11Å; D53-S55 WeakPolarHBondContact OD1-CB 3.5Å; D53-S55 PolarHBondContact OD1-N 2.89Å; D53-S55 PolarHBondContact OD1-OG 3.23Å; D53-S55 WeakPolarHBondContact OD2-CB 3.25Å; D53-S55 PolarHBondContact OD2-OG 2.87Å
54R93.4Very high96.4Very high18 Ų1827.4 Ų27.47%0.06814%0.137CC..SBendtrans57.820.5-178.9-53.3-178.659-175-7.9114.1D11 P12 I14 T51 P52 S323D11-R54 PolarHBondContact O-NH2 3.35Å; P12-R54 PolarHBondContact O-NH1 3.18Å; P12-R54 PolarHBondContact O-NH2 3.44Å; I14-R54 HydrophobicContact CD1-CB 4.24Å; I14-R54 VanDerWaalsContact CD1-NH2 3.35Å; T51-R54 WeakPolarHBondContact O-CA 3.36Å; T51-R54 PolarHBondContact O-N 2.93Å; P52-R54 PolarHBondContact O-N 2.91Å; R54-S323 PolarHBondContact NH1-O 2.91Å
55S93.5Very high96.5Very high30 Ų3025 Ų2521%0.2113%0.126CC..SBendtrans-83.4-33-178.9710000112.8T51 D53 L70T51-S55 PolarHBondContact OG1-N 3.11Å; D53-S55 PolarHBondContact O-N 2.98Å; D53-S55 VanDerWaalsContact O-N 3.11Å; D53-S55 WeakPolarHBondContact OD1-CB 3.5Å; D53-S55 PolarHBondContact OD1-N 2.89Å; D53-S55 PolarHBondContact OD1-OG 3.23Å; D53-S55 WeakPolarHBondContact OD2-CB 3.25Å; D53-S55 PolarHBondContact OD2-OG 2.87Å; S55-L70 PolarHBondContact O-N 2.83Å
56M95.6Very high96.5Very high27 Ų2726.5 Ų26.513%0.13313%0.132CC..EExtended strand (participates in β ladder)trans-140.8168-174.1-55.8-174.584.600112.4T51 M67 Y68 L70 V78 I79T51-M56 HydrophobicContact CG2-CB 3.99Å; T51-M56 PolarHBondContact N-O 3.33Å; T51-M56 PolarHBondContact OG1-N 3.27Å; T51-M56 PolarHBondContact OG1-O 3.49Å; T51-M56 VanDerWaalsContact OG1-O 3.08Å; M56-M67 HydrophobicContact CB-CE 3.77Å; M56-M67 HydrophobicContact CE-CB 3.45Å; M56-M67 VanDerWaalsContact CE-CB 3.45Å; M56-M67 HydrophobicContact SD-CB 4.33Å; M56-M67 HydrophobicContact SD-CE 4.06Å; M56-Y68 CarbonylContact C-O 3.59Å; M56-Y68 VanDerWaalsContact CA-O 3.23Å; M56-Y68 WeakPolarHBondContact CA-O 3.4Å; M56-Y68 WeakPolarHBondContact CB-O 3.22Å; M56-L70 WeakPolarHBondContact O-CD1 3.06Å; M56-V78 HydrophobicContact CE-CB 3.77Å; M56-V78 HydrophobicContact CE-CG1 4.26Å; M56-V78 HydrophobicContact CE-CG2 4.36Å; M56-I79 HydrophobicContact CE-CD1 4.26Å; M56-I79 HydrophobicContact CE-CG1 4.33Å; M56-I79 HydrophobicContact SD-CD1 4.29Å
57I97.4Very high96.5Very high0 Ų024.7 Ų24.70%012%0.122CC..EExtended strand (participates in β ladder)trans-128132.4169.3-171.8173.1000109.8A16 F26 L48 E49 V50 M67 Y68 L70 A319A16-I57 HydrophobicContact CB-CD1 3.49Å; A16-I57 VanDerWaalsContact CB-CD1 3.49Å; F26-I57 HydrophobicContact CE1-CD1 4.11Å; F26-I57 HydrophobicContact CE1-CG2 4.05Å; F26-I57 HydrophobicContact CZ-CG2 3.84Å; L48-I57 HydrophobicContact CD2-CD1 4.07Å; L48-I57 HydrophobicContact CD2-CG1 4.33Å; E49-I57 CarbonylContact O-C 3.57Å; E49-I57 WeakPolarHBondContact O-CA 3.44Å; E49-I57 WeakPolarHBondContact O-CG1 3.33Å; V50-I57 HydrophobicContact CG2-CB 4.38Å; V50-I57 HydrophobicContact CG2-CD1 4.05Å; V50-I57 HydrophobicContact CG2-CG1 4.08Å; I57-M67 WeakPolarHBondContact O-CA 3.27Å; I57-Y68 PolarHBondContact N-O 3.5Å; I57-Y68 PolarHBondContact O-N 2.85Å; I57-L70 HydrophobicContact CB-CD1 4.47Å; I57-L70 HydrophobicContact CB-CD2 4.14Å; I57-L70 HydrophobicContact CB-CG 4.41Å; I57-L70 HydrophobicContact CG2-CD2 3.94Å; I57-L70 HydrophobicContact CG2-CG 4.45Å; I57-A319 HydrophobicContact CD1-CB 3.98Å
58A98.3Very high96.4Very high0 Ų024.5 Ų24.50%012%0.121CC..EExtended strand (participates in β ladder)trans-86.6134171.400000110.5L48 E49 I65 M67 V91 F93L48-A58 VanDerWaalsContact CA-O 3.32Å; L48-A58 WeakPolarHBondContact CA-O 3.33Å; L48-A58 WeakPolarHBondContact CD2-O 3.45Å; E49-A58 PolarHBondContact N-O 3.03Å; E49-A58 VanDerWaalsContact N-O 3.13Å; E49-A58 PolarHBondContact O-N 3.27Å; A58-I65 HydrophobicContact CB-CG2 4.27Å; A58-M67 HydrophobicContact CB-SD 3.56Å; A58-M67 VanDerWaalsContact CB-SD 3.56Å; A58-V91 HydrophobicContact CB-CG1 4.18Å; A58-V91 HydrophobicContact CB-CG2 4.1Å; A58-F93 HydrophobicContact CB-CE2 4.03Å; A58-F93 HydrophobicContact CB-CZ 3.73Å
59A98.4Very high96.3Very high0 Ų026.2 Ų26.20%013%0.13CC..EExtended strand (participates in β ladder)trans-117105.6166.200000108.9V45 L48 R66 Y68V45-A59 HydrophobicContact CG1-CB 3.86Å; V45-A59 HydrophobicContact CG2-CB 4.33Å; L48-A59 HydrophobicContact CD2-CB 3.79Å; A59-R66 PolarHBondContact N-O 2.82Å; A59-R66 PolarHBondContact O-N 2.81Å; A59-Y68 HydrophobicContact CB-CD2 4.39Å; A59-Y68 HydrophobicContact CB-CE2 3.92Å
60A97.9Very high96Very high0 Ų023.5 Ų23.50%012%0.117CC..EExtended strand (participates in β ladder)trans-87.7124.8176.100000109.9N46 S47 I65 I88 V91N46-A60 PolarHBondContact N-O 3.1Å; S47-A60 PolarHBondContact N-O 3.14Å; S47-A60 PolarHBondContact O-N 2.83Å; A60-I65 HydrophobicContact CB-CG1 4.46Å; A60-I88 HydrophobicContact CB-CB 3.98Å; A60-I88 HydrophobicContact CB-CG2 3.68Å; A60-V91 HydrophobicContact CB-CB 4.16Å; A60-V91 HydrophobicContact CB-CG1 4.02Å
61G96.6Very high95.7Very high0 Ų026.7 Ų26.70%013%0.134CC..EExtended strand (participates in β ladder)trans-133.6-148-17800000112.9Q44 Q63 H64 I88Q44-G61 WeakPolarHBondContact O-CA 3.4Å; G61-Q63 PolarHBondContact O-N 2.86Å; G61-H64 PolarHBondContact N-O 2.67Å; G61-I88 WeakPolarHBondContact O-CD1 3.39Å; G61-I88 PolarHBondContact O-N 2.84Å
62Y97.1Very high95.4Very high101 Ų10128.3 Ų28.340%0.39615%0.145SC..BIsolated β-bridgetrans-79113.1174.1-174.9-113.3000109.8S43 H64S43-Y62 WeakPolarHBondContact OG-CB 3.47Å; S43-Y62 PolarHBondContact OG-N 2.79Å; Y62-H64 PolarHBondContact O-N 2.83Å; Y62-H64 PolarHBondContact O-ND1 3.23Å
63Q96.1Very high95Very high76 Ų7630.6 Ų30.636%0.35516%0.155SC..SBendtrans67.3-10.2174.2-57.1-177.1-29.200117.5G61 V84 S85 K86G61-Q63 PolarHBondContact O-N 2.86Å; Q63-V84 WeakPolarHBondContact CA-O 3.31Å; Q63-V84 WeakPolarHBondContact CB-O 3.25Å; Q63-V84 VanDerWaalsContact CG-O 3.3Å; Q63-V84 WeakPolarHBondContact CG-O 3.28Å; Q63-S85 PolarHBondContact NE2-O 3.28Å; Q63-K86 WeakPolarHBondContact CA-O 3.32Å; Q63-K86 PolarHBondContact N-O 2.82Å
64H95.9Very high94.9Very high15 Ų1529.2 Ų29.27%0.06915%0.148CC..  trans-133.2153.6178.162.9-109.9000113.6H40 S43 G61 Y62 Y81H40-H64 AromaticContact CE1-NE2 3.24Å; H40-H64 PolarHBondContact CE1-NE2 2.75Å; H40-H64 AromaticContact NE2-CD2 3.75Å; H40-H64 AromaticContact NE2-NE2 3.08Å; H40-H64 PolarHBondContact NE2-NE2 3.39Å; S43-H64 VanDerWaalsContact CB-CE1 3.42Å; S43-H64 WeakPolarHBondContact CB-CE1 3.47Å; G61-H64 PolarHBondContact N-O 2.67Å; Y62-H64 PolarHBondContact O-N 2.83Å; Y62-H64 PolarHBondContact O-ND1 3.23Å; H64-Y81 CarbonylContact C-O 3.57Å; H64-Y81 VanDerWaalsContact CA-O 3.26Å; H64-Y81 WeakPolarHBondContact CA-O 3.47Å
65I97.6Very high94.7Very high0 Ų031.3 Ų31.30%016%0.164CC..EExtended strand (participates in β ladder)trans-119.2114166.4-53.1143000107.3A58 A60 Y81 I88 M100 T102 W112A58-I65 HydrophobicContact CB-CG2 4.27Å; A60-I65 HydrophobicContact CB-CG1 4.46Å; I65-Y81 HydrophobicContact CB-CD2 4.36Å; I65-Y81 PolarHBondContact N-O 2.75Å; I65-Y81 PolarHBondContact O-N 2.92Å; I65-I88 HydrophobicContact CD1-CG1 4.25Å; I65-I88 HydrophobicContact CG1-CB 4.46Å; I65-I88 HydrophobicContact CG1-CD1 4.18Å; I65-I88 HydrophobicContact CG1-CG1 3.98Å; I65-I88 HydrophobicContact CG1-CG2 4.32Å; I65-M100 HydrophobicContact CD1-CE 3.96Å; I65-M100 HydrophobicContact CG2-CE 4.31Å; I65-M100 HydrophobicContact CG2-SD 4.16Å; I65-T102 HydrophobicContact CD1-CG2 3.7Å; I65-W112 HydrophobicContact CD1-CH2 4.45Å; I65-W112 HydrophobicContact CD1-CZ2 3.83Å
66R97.6Very high94.7Very high31 Ų3134.6 Ų34.612%0.11718%0.179CC..EExtended strand (participates in β ladder)trans-100.3127.4-178.7-77.9174.1-174.9164-2.1110.3Q41 D42 A59 Y68 P77 N80Q41-R66 PolarHBondContact O-NH1 3.37Å; Q41-R66 PolarHBondContact O-NH2 3.05Å; D42-R66 IonicContact OD2-NH2 2.79Å; A59-R66 PolarHBondContact N-O 2.82Å; A59-R66 PolarHBondContact O-N 2.81Å; R66-Y68 HydrophobicContact CB-CE2 3.76Å; R66-P77 HydrophobicContact CB-CB 3.96Å; R66-P77 HydrophobicContact CG-CB 3.96Å; R66-P77 HydrophobicContact CG-CG 4.27Å; R66-N80 WeakPolarHBondContact CG-OD1 3.45Å
67M97.4Very high94.7Very high3 Ų335.7 Ų35.72%0.01519%0.188CC..EExtended strand (participates in β ladder)trans-100.8125.2175.3-59-68.6-67.600109.8T51 M56 I57 A58 P77 V78 I79 Y81 F93T51-M67 HydrophobicContact CG2-CE 3.73Å; M56-M67 HydrophobicContact CB-CE 3.77Å; M56-M67 HydrophobicContact CE-CB 3.45Å; M56-M67 VanDerWaalsContact CE-CB 3.45Å; M56-M67 HydrophobicContact SD-CB 4.33Å; M56-M67 HydrophobicContact SD-CE 4.06Å; I57-M67 WeakPolarHBondContact O-CA 3.27Å; A58-M67 HydrophobicContact CB-SD 3.56Å; A58-M67 VanDerWaalsContact CB-SD 3.56Å; M67-P77 CarbonylContact O-C 3.5Å; M67-P77 WeakPolarHBondContact O-CA 3.43Å; M67-V78 PolarHBondContact O-N 2.81Å; M67-I79 HydrophobicContact CB-CB 3.94Å; M67-I79 HydrophobicContact CG-CB 3.99Å; M67-I79 PolarHBondContact N-O 2.72Å; M67-Y81 HydrophobicContact CG-CD2 4.4Å; M67-Y81 HydrophobicContact CG-CE2 3.92Å; M67-F93 HydrophobicContact CE-CE1 4.27Å; M67-F93 HydrophobicContact CE-CZ 3.9Å; M67-F93 HydrophobicContact SD-CZ 4.23Å
68Y96.9Very high94.6Very high1 Ų139.4 Ų39.40%0.00421%0.21CC..EExtended strand (participates in β ladder)trans-111.6137.1176.5-59.7-84.7000110.3V38 Q39 H40 M56 I57 A59 R66 P77V38-Y68 HydrophobicContact CG1-CD1 3.32Å; V38-Y68 HydrophobicContact CG1-CD2 4.31Å; V38-Y68 HydrophobicContact CG1-CE1 3.12Å; V38-Y68 HydrophobicContact CG1-CE2 4.17Å; V38-Y68 HydrophobicContact CG1-CG 3.9Å; Q39-Y68 PolarHBondContact O-OH 2.68Å; Q39-Y68 VanDerWaalsContact O-OH 3.08Å; H40-Y68 PolarHBondContact CD2-OH 3.49Å; H40-Y68 VanDerWaalsContact CD2-OH 3.32Å; M56-Y68 CarbonylContact C-O 3.59Å; M56-Y68 VanDerWaalsContact CA-O 3.23Å; M56-Y68 WeakPolarHBondContact CA-O 3.4Å; M56-Y68 WeakPolarHBondContact CB-O 3.22Å; I57-Y68 PolarHBondContact N-O 3.5Å; I57-Y68 PolarHBondContact O-N 2.85Å; A59-Y68 HydrophobicContact CB-CD2 4.39Å; A59-Y68 HydrophobicContact CB-CE2 3.92Å; R66-Y68 HydrophobicContact CB-CE2 3.76Å; Y68-P77 HydrophobicContact CD1-CB 4.29Å; Y68-P77 HydrophobicContact CE1-CB 3.93Å; Y68-P77 HydrophobicContact CE1-CG 4.38Å
69D95.1Very high94.4Very high36 Ų3641.7 Ų41.719%0.19322%0.222CC..EExtended strand (participates in β ladder)trans-77.8128.7177.8176.419.4000110.9R36 N71 S72 V78R36-D69 PolarHBondContact NH1-O 2.84Å; R36-D69 PolarHBondContact NH2-O 2.89Å; R36-D69 VanDerWaalsContact NH2-O 3.13Å; D69-N71 WeakPolarHBondContact OD1-CB 3.41Å; D69-N71 PolarHBondContact OD1-N 3.18Å; D69-S72 WeakPolarHBondContact OD2-CB 3.38Å; D69-S72 PolarHBondContact OD2-N 2.78Å; D69-S72 VanDerWaalsContact OD2-N 3.16Å; D69-S72 PolarHBondContact OD2-OG 3.12Å; D69-V78 HydrophobicContact CB-CG2 3.79Å
70L93.2Very high94.3Very high0 Ų044 Ų440%023%0.234CC..SBendtrans-85-24.1179.6-66.4173.1000112.1V8 G9 I14 F26 V50 S55 M56 I57V8-L70 HydrophobicContact CG1-CD2 4.3Å; V8-L70 PolarHBondContact N-O 3.22Å; G9-L70 PolarHBondContact N-O 2.92Å; I14-L70 HydrophobicContact CD1-CD1 4Å; F26-L70 HydrophobicContact CD1-CD2 4.22Å; F26-L70 HydrophobicContact CE1-CD2 3.47Å; F26-L70 VanDerWaalsContact CE1-CD2 3.47Å; F26-L70 HydrophobicContact CZ-CD2 4.09Å; V50-L70 HydrophobicContact CG1-CD1 3.91Å; V50-L70 HydrophobicContact CG2-CD1 4.48Å; S55-L70 PolarHBondContact O-N 2.83Å; M56-L70 WeakPolarHBondContact O-CD1 3.06Å; I57-L70 HydrophobicContact CB-CD1 4.47Å; I57-L70 HydrophobicContact CB-CD2 4.14Å; I57-L70 HydrophobicContact CB-CG 4.41Å; I57-L70 HydrophobicContact CG2-CD2 3.94Å; I57-L70 HydrophobicContact CG2-CG 4.45Å
71N90.8Very high94.2Very high81 Ų8144.1 Ų44.143%0.43324%0.235SC..SBendtrans-91.4-18.4-174.7-67.7-40.4000113.4T7 D69T7-N71 WeakPolarHBondContact CB-O 3.45Å; T7-N71 WeakPolarHBondContact CG2-O 3.29Å; D69-N71 WeakPolarHBondContact OD1-CB 3.41Å; D69-N71 PolarHBondContact OD1-N 3.18Å
72S89.1Confident93.9Very high39 Ų3948.2 Ų48.227%0.27326%0.257SS..SBendtrans-110158.4169.173.60000111.6R36 D69 N74R36-S72 VanDerWaalsContact CZ-O 3.24Å; R36-S72 PolarHBondContact NH1-O 3.09Å; R36-S72 PolarHBondContact NH2-O 3.05Å; D69-S72 WeakPolarHBondContact OD2-CB 3.38Å; D69-S72 PolarHBondContact OD2-N 2.78Å; D69-S72 VanDerWaalsContact OD2-N 3.16Å; D69-S72 PolarHBondContact OD2-OG 3.12Å; S72-N74 PolarHBondContact O-N 3.24Å; S72-N74 WeakPolarHBondContact OG-CB 3.1Å; S72-N74 PolarHBondContact OG-N 3.2Å
73N85.5Confident93.3Very high96 Ų9646.8 Ų46.851%0.51327%0.272SS..  trans-82.919.7173.8-71.6-30.5000113.2P75N73-P75 VanDerWaalsContact O-CD 3.31Å; N73-P75 WeakPolarHBondContact O-CD 3.39Å
74N89.6Confident93Very high60 Ų6043.4 Ų43.432%0.32126%0.257SS..  trans-68.3114.2-177.5-1794.6000111.5R36 S72 N76R36-N74 PolarHBondContact NH2-O 3.03Å; S72-N74 PolarHBondContact O-N 3.24Å; S72-N74 WeakPolarHBondContact OG-CB 3.1Å; S72-N74 PolarHBondContact OG-N 3.2Å; N74-N76 PolarHBondContact O-N 2.94Å; N74-N76 WeakPolarHBondContact OD1-CB 3.35Å; N74-N76 PolarHBondContact OD1-N 3.11Å
75P89.3Confident92.8Very high62 Ų6246 Ų4640%0.40328%0.277SS..  trans-73.6-7.4-177.132.5-37.1000113.9V38 N73V38-P75 WeakPolarHBondContact CG1-O 3.06Å; N73-P75 VanDerWaalsContact O-CD 3.31Å; N73-P75 WeakPolarHBondContact O-CD 3.39Å
76N93.6Very high92.8Very high99 Ų9950.4 Ų50.453%0.52930%0.296SS..SBendtrans-98.8153.3-175.4-60.5-46.5000111.6N74 V78N74-N76 PolarHBondContact O-N 2.94Å; N74-N76 WeakPolarHBondContact OD1-CB 3.35Å; N74-N76 PolarHBondContact OD1-N 3.11Å; N76-V78 PolarHBondContact O-N 3.4Å
77P94.9Very high92.8Very high49 Ų4949.9 Ų49.932%0.31830%0.296SS..  trans-62.7136.1171.728.3-34.4000110.2R66 M67 Y68R66-P77 HydrophobicContact CB-CB 3.96Å; R66-P77 HydrophobicContact CG-CB 3.96Å; R66-P77 HydrophobicContact CG-CG 4.27Å; M67-P77 CarbonylContact O-C 3.5Å; M67-P77 WeakPolarHBondContact O-CA 3.43Å; Y68-P77 HydrophobicContact CD1-CB 4.29Å; Y68-P77 HydrophobicContact CE1-CB 3.93Å; Y68-P77 HydrophobicContact CE1-CG 4.38Å
78V95.3Very high92.8Very high79 Ų7949.8 Ų49.848%0.47930%0.295SS..SBendtrans-87.3-32.9177.4-177.10000110.8M56 M67 D69 N76M56-V78 HydrophobicContact CE-CB 3.77Å; M56-V78 HydrophobicContact CE-CG1 4.26Å; M56-V78 HydrophobicContact CE-CG2 4.36Å; M67-V78 PolarHBondContact O-N 2.81Å; D69-V78 HydrophobicContact CB-CG2 3.79Å; N76-V78 PolarHBondContact O-N 3.4Å
79I95.2Very high92.9Very high48 Ų4850.9 Ų50.925%0.24630%0.302CS..EExtended strand (participates in β ladder)trans-131.8137.4174.8-50.5172.2000107.7M56 M67 Y81 L119M56-I79 HydrophobicContact CE-CD1 4.26Å; M56-I79 HydrophobicContact CE-CG1 4.33Å; M56-I79 HydrophobicContact SD-CD1 4.29Å; M67-I79 HydrophobicContact CB-CB 3.94Å; M67-I79 HydrophobicContact CG-CB 3.99Å; M67-I79 PolarHBondContact N-O 2.72Å; I79-Y81 HydrophobicContact CB-CE2 4.37Å; I79-Y81 HydrophobicContact CG2-CD2 4.05Å; I79-Y81 HydrophobicContact CG2-CE1 4.46Å; I79-Y81 HydrophobicContact CG2-CE2 3.52Å; I79-L119 HydrophobicContact CG2-CD1 4.19Å; I79-L119 HydrophobicContact CG2-CD2 3.84Å
80N95.3Very high93Very high48 Ų4849.3 Ų49.326%0.25729%0.294SS..EExtended strand (participates in β ladder)trans-127.5112.2174.8-167.845.5000109.2R66 D82 L119R66-N80 WeakPolarHBondContact CG-OD1 3.45Å; N80-D82 PolarHBondContact ND2-OD1 3.46Å; N80-D82 PolarHBondContact ND2-OD2 2.78Å; N80-L119 VanDerWaalsContact O-CD1 3.24Å; N80-L119 WeakPolarHBondContact O-CD1 2.91Å
81Y95.3Very high93.3Very high3 Ų349.5 Ų49.51%0.01230%0.295CS..EExtended strand (participates in β ladder)trans-89.3114.1173.3-61.8-90.7000108.8H64 I65 M67 I79 M100 W112 L114 L119H64-Y81 CarbonylContact C-O 3.57Å; H64-Y81 VanDerWaalsContact CA-O 3.26Å; H64-Y81 WeakPolarHBondContact CA-O 3.47Å; I65-Y81 HydrophobicContact CB-CD2 4.36Å; I65-Y81 PolarHBondContact N-O 2.75Å; I65-Y81 PolarHBondContact O-N 2.92Å; M67-Y81 HydrophobicContact CG-CD2 4.4Å; M67-Y81 HydrophobicContact CG-CE2 3.92Å; I79-Y81 HydrophobicContact CB-CE2 4.37Å; I79-Y81 HydrophobicContact CG2-CD2 4.05Å; I79-Y81 HydrophobicContact CG2-CE1 4.46Å; I79-Y81 HydrophobicContact CG2-CE2 3.52Å; Y81-M100 HydrophobicContact CD2-CE 3.94Å; Y81-M100 HydrophobicContact CE2-CE 4.01Å; Y81-M100 HydrophobicContact CG-CE 4.26Å; Y81-W112 HydrophobicContact CD1-CD2 4.35Å; Y81-W112 AromaticContact CD1-CE3 3.62Å; Y81-W112 HydrophobicContact CD1-CE3 3.62Å; Y81-W112 AromaticContact CD1-CZ3 3.99Å; Y81-W112 HydrophobicContact CD1-CZ3 3.99Å; Y81-W112 HydrophobicContact CE1-CE3 4.28Å; Y81-W112 HydrophobicContact CG-CE3 4.29Å; Y81-W112 HydrophobicContact CG-CZ3 4.44Å; Y81-L114 HydrophobicContact CE2-CD2 4.39Å; Y81-L114 VanDerWaalsContact OH-CD2 3.23Å; Y81-L114 WeakPolarHBondContact OH-CD2 3.46Å; Y81-L119 HydrophobicContact CD1-CB 3.85Å; Y81-L119 HydrophobicContact CD1-CD2 4.05Å; Y81-L119 HydrophobicContact CD1-CG 4.43Å; Y81-L119 HydrophobicContact CE1-CB 4.13Å; Y81-L119 HydrophobicContact CE1-CD2 3.55Å; Y81-L119 HydrophobicContact CE1-CG 4.39Å
82D91.1Very high93.6Very high86 Ų8645.7 Ų45.746%0.4627%0.274SS..  trans-112177.4178.2-61.5-61.4000111N80N80-D82 PolarHBondContact ND2-OD1 3.46Å; N80-D82 PolarHBondContact ND2-OD2 2.78Å
83G83.7Confident94.1Very high70 Ų7044.5 Ų44.572%0.72226%0.264SS*.  trans978176.100000114.5
84V91.6Very high94.6Very high6 Ų641.8 Ų41.84%0.03625%0.249CC..  trans-92.6138168.6-174.40000108.9Q63 I88 D106 W112Q63-V84 WeakPolarHBondContact CA-O 3.31Å; Q63-V84 WeakPolarHBondContact CB-O 3.25Å; Q63-V84 VanDerWaalsContact CG-O 3.3Å; Q63-V84 WeakPolarHBondContact CG-O 3.28Å; V84-I88 HydrophobicContact CB-CD1 4.01Å; V84-I88 HydrophobicContact CB-CG1 4.42Å; V84-I88 HydrophobicContact CG1-CD1 4.04Å; V84-I88 HydrophobicContact CG1-CG1 4.12Å; V84-I88 HydrophobicContact CG2-CD1 4.3Å; V84-I88 HydrophobicContact CG2-CG1 4.38Å; V84-D106 WeakPolarHBondContact CG1-OD2 3.39Å; V84-W112 HydrophobicContact CG2-CH2 3.92Å; V84-W112 HydrophobicContact CG2-CZ2 4.05Å
85S91.4Very high94.9Very high69 Ų6945.3 Ų45.348%0.48326%0.263SS..SBendtrans-87.5-17.6-169.365.90000114.9Q63 D106Q63-S85 PolarHBondContact NE2-O 3.28Å; S85-D106 WeakPolarHBondContact OG-CB 3.42Å; S85-D106 PolarHBondContact OG-OD2 3.11Å
86K96.7Very high95.1Very high93 Ų9345.7 Ų45.740%0.40426%0.262SS..SBendtrans-138.2-167.6-176.9-63.7-174.5-179.3178.40111.3Q63 I88 E105 D106Q63-K86 WeakPolarHBondContact CA-O 3.32Å; Q63-K86 PolarHBondContact N-O 2.82Å; K86-I88 PolarHBondContact O-N 3.46Å; K86-E105 HydrophobicContact CB-CB 3.81Å; K86-E105 HydrophobicContact CD-CB 4Å; K86-E105 WeakPolarHBondContact CD-O 3.45Å; K86-D106 HydrophobicContact CB-CB 4.32Å; K86-D106 HydrophobicContact CD-CB 4.29Å; K86-D106 HydrophobicContact CG-CB 4.31Å
87N97.7Very high95.1Very high20 Ų2042 Ų4211%0.10725%0.248CC..BIsolated β-bridgetrans-60.7135.8175.5-69.5-68000111.5Q44 N46 G104 E105Q44-N87 PolarHBondContact NE2-OD1 3.42Å; Q44-N87 VanDerWaalsContact NE2-OD1 3.13Å; N46-N87 PolarHBondContact ND2-OD1 3.04Å; N87-G104 CarbonylContact O-C 3.52Å; N87-G104 VanDerWaalsContact O-CA 3.29Å; N87-G104 WeakPolarHBondContact O-CA 3.38Å; N87-E105 HydrophobicContact CB-CB 4.47Å; N87-E105 HydrophobicContact CB-CG 4Å; N87-E105 WeakPolarHBondContact CB-OE2 3.37Å; N87-E105 VanDerWaalsContact ND2-CD 3.31Å; N87-E105 PolarHBondContact ND2-OE1 3.24Å; N87-E105 PolarHBondContact ND2-OE2 3.3Å; N87-E105 PolarHBondContact O-N 3.06Å
88I98.3Very high95.1Very high1 Ų145.6 Ų45.61%0.00526%0.255CS..EExtended strand (participates in β ladder)trans-83.6120.2158-58.488000106.1N46 A60 G61 I65 V84 K86 T102 G103N46-I88 WeakPolarHBondContact CB-O 3.41Å; N46-I88 PolarHBondContact ND2-O 3.28Å; A60-I88 HydrophobicContact CB-CB 3.98Å; A60-I88 HydrophobicContact CB-CG2 3.68Å; G61-I88 WeakPolarHBondContact O-CD1 3.39Å; G61-I88 PolarHBondContact O-N 2.84Å; I65-I88 HydrophobicContact CD1-CG1 4.25Å; I65-I88 HydrophobicContact CG1-CB 4.46Å; I65-I88 HydrophobicContact CG1-CD1 4.18Å; I65-I88 HydrophobicContact CG1-CG1 3.98Å; I65-I88 HydrophobicContact CG1-CG2 4.32Å; V84-I88 HydrophobicContact CB-CD1 4.01Å; V84-I88 HydrophobicContact CB-CG1 4.42Å; V84-I88 HydrophobicContact CG1-CD1 4.04Å; V84-I88 HydrophobicContact CG1-CG1 4.12Å; V84-I88 HydrophobicContact CG2-CD1 4.3Å; V84-I88 HydrophobicContact CG2-CG1 4.38Å; K86-I88 PolarHBondContact O-N 3.46Å; I88-T102 HydrophobicContact CG2-CG2 4.23Å; I88-G103 CarbonylContact C-O 3.58Å; I88-G103 WeakPolarHBondContact CA-O 3.5Å; I88-G103 WeakPolarHBondContact CG2-O 3.36Å
89T98.1Very high95.1Very high23 Ų2345.5 Ų45.514%0.14125%0.246CC..EExtended strand (participates in β ladder)trans-93.3-27.4-172.951.60000112.4G103 E105 I131 N132T89-G103 PolarHBondContact N-O 2.83Å; T89-G103 PolarHBondContact OG1-O 3.16Å; T89-E105 HydrophobicContact CG2-CG 3.81Å; T89-I131 WeakPolarHBondContact CB-O 3.36Å; T89-I131 VanDerWaalsContact CG2-O 3.3Å; T89-I131 WeakPolarHBondContact CG2-O 3.34Å; T89-I131 PolarHBondContact OG1-O 3.28Å; T89-N132 WeakPolarHBondContact CB-O 3.18Å; T89-N132 PolarHBondContact OG1-O 3.48Å
90S97.8Very high95.3Very high4 Ų443.2 Ų43.23%0.02823%0.234CC..EExtended strand (participates in β ladder)trans-152.2144.1-179173.90000110.5T102 G103 V134S90-T102 CarbonylContact O-C 3.58Å; S90-T102 VanDerWaalsContact O-CA 3.24Å; S90-T102 WeakPolarHBondContact O-CA 3.4Å; S90-G103 PolarHBondContact O-N 2.97Å; S90-V134 VanDerWaalsContact OG-CG2 3.3Å; S90-V134 WeakPolarHBondContact OG-CG2 3.49Å; S90-V134 PolarHBondContact OG-N 2.85Å; S90-V134 PolarHBondContact OG-O 2.88Å
91V98.4Very high95.4Very high4 Ų442.2 Ų42.22%0.02423%0.227CC..EExtended strand (participates in β ladder)trans-131.1150.1174.361.10000108.7E49 A58 A60 M100 Y101 T102E49-V91 HydrophobicContact CB-CG1 3.97Å; A58-V91 HydrophobicContact CB-CG1 4.18Å; A58-V91 HydrophobicContact CB-CG2 4.1Å; A60-V91 HydrophobicContact CB-CB 4.16Å; A60-V91 HydrophobicContact CB-CG1 4.02Å; V91-M100 HydrophobicContact CG2-CG 3.67Å; V91-M100 HydrophobicContact CG2-SD 3.63Å; V91-Y101 CarbonylContact C-O 3.51Å; V91-Y101 WeakPolarHBondContact CA-O 3.48Å; V91-T102 HydrophobicContact CB-CG2 4.24Å; V91-T102 HydrophobicContact CG2-CG2 3.99Å
92G98.3Very high95.6Very high0 Ų042.1 Ų42.10%023%0.227CC..EExtended strand (participates in β ladder)trans-159.9177.3165.600000111.6M100 Y101G92-M100 WeakPolarHBondContact O-CA 3.49Å; G92-M100 WeakPolarHBondContact O-CG 3.33Å; G92-Y101 VanDerWaalsContact C-CZ 3.46Å; G92-Y101 VanDerWaalsContact CA-CE2 3.48Å; G92-Y101 PolarHBondContact N-O 2.75Å; G92-Y101 WeakPolarHBondContact O-CD1 3.48Å; G92-Y101 PolarHBondContact O-N 2.73Å
93F98.3Very high96Very high14 Ų1438 Ų386%0.06121%0.205CC..EExtended strand (participates in β ladder)trans-127.1145.7-172.4-65.5-74.8000111.3E49 T51 P52 A58 M67 M100 Y101 L114E49-F93 HydrophobicContact CB-CD2 4.2Å; E49-F93 HydrophobicContact CB-CE2 3.94Å; E49-F93 HydrophobicContact CG-CD2 3.8Å; E49-F93 HydrophobicContact CG-CE2 4.06Å; T51-F93 HydrophobicContact CG2-CD1 4.37Å; T51-F93 HydrophobicContact CG2-CD2 4.34Å; T51-F93 HydrophobicContact CG2-CE1 3.89Å; T51-F93 HydrophobicContact CG2-CE2 3.86Å; T51-F93 HydrophobicContact CG2-CZ 3.61Å; P52-F93 HydrophobicContact CG-CB 3.92Å; A58-F93 HydrophobicContact CB-CE2 4.03Å; A58-F93 HydrophobicContact CB-CZ 3.73Å; M67-F93 HydrophobicContact CE-CE1 4.27Å; M67-F93 HydrophobicContact CE-CZ 3.9Å; M67-F93 HydrophobicContact SD-CZ 4.23Å; F93-M100 HydrophobicContact CD1-CB 3.84Å; F93-M100 HydrophobicContact CD1-CG 4.07Å; F93-M100 HydrophobicContact CE1-CB 3.76Å; F93-M100 HydrophobicContact CE1-CG 3.74Å; F93-M100 HydrophobicContact CE1-SD 3.89Å; F93-M100 HydrophobicContact CZ-CG 4.37Å; F93-M100 HydrophobicContact CZ-SD 4.2Å; F93-Y101 VanDerWaalsContact N-CE1 3.28Å; F93-L114 HydrophobicContact CD1-CD1 3.79Å; F93-L114 HydrophobicContact CE1-CD1 3.78Å; F93-L114 HydrophobicContact CE1-CD2 4.49Å
94H97.6Very high96.6Very high40 Ų4034.7 Ų34.719%0.18517%0.17CC..  trans-72.6143.2163.9-177.8-79.9000109.3D96 G97 W99 L136 Q140H94-D96 IonicContact CE1-OD1 3.36Å; H94-D96 PolarHBondContact CE1-OD1 3.17Å; H94-D96 IonicContact CE1-OD2 2.75Å; H94-D96 IonicContact CG-OD1 3.31Å; H94-D96 PolarHBondContact ND1-N 3.21Å; H94-D96 VanDerWaalsContact ND1-N 3.18Å; H94-D96 IonicContact ND1-OD1 3.91Å; H94-D96 PolarHBondContact ND1-OD1 2.94Å; H94-D96 IonicContact ND1-OD2 3.83Å; H94-D96 PolarHBondContact O-N 3.41Å; H94-D96 VanDerWaalsContact O-N 3.15Å; H94-G97 PolarHBondContact O-N 3.35Å; H94-W99 HydrophobicContact CB-CB 3.83Å; H94-W99 PolarHBondContact N-O 3.34Å; H94-L136 HydrophobicContact CB-CD2 4.33Å; H94-Q140 PolarHBondContact CD2-OE1 2.91Å; H94-Q140 WeakPolarHBondContact NE2-CB 3.2Å
95E94.4Very high97Very high133 Ų13337.2 Ų37.262%0.62118%0.182SC*.THydrogen-bonded Turntrans-58.6-31.2-172-74.2177.1-174.900114.1P52 G97 Q140P52-E95 WeakPolarHBondContact CB-O 3.38Å; E95-G97 PolarHBondContact O-N 3.16Å; E95-Q140 VanDerWaalsContact CD-NE2 3.25Å; E95-Q140 PolarHBondContact OE1-NE2 3.45Å; E95-Q140 VanDerWaalsContact OE1-NE2 3.12Å
96D93.8Very high97.3Very high70 Ų7034.8 Ų34.837%0.37416%0.164SC..THydrogen-bonded Turntrans-71.6-4.4176.581.6-11.1000114.6H94 R98H94-D96 IonicContact CE1-OD1 3.36Å; H94-D96 PolarHBondContact CE1-OD1 3.17Å; H94-D96 IonicContact CE1-OD2 2.75Å; H94-D96 IonicContact CG-OD1 3.31Å; H94-D96 PolarHBondContact ND1-N 3.21Å; H94-D96 VanDerWaalsContact ND1-N 3.18Å; H94-D96 IonicContact ND1-OD1 3.91Å; H94-D96 PolarHBondContact ND1-OD1 2.94Å; H94-D96 IonicContact ND1-OD2 3.83Å; H94-D96 PolarHBondContact O-N 3.41Å; H94-D96 VanDerWaalsContact O-N 3.15Å; D96-R98 PolarHBondContact O-N 2.67Å; D96-R98 WeakPolarHBondContact OD1-CB 3.44Å; D96-R98 PolarHBondContact OD1-N 2.85Å; D96-R98 WeakPolarHBondContact OD2-CD 3.31Å; D96-R98 WeakPolarHBondContact OD2-CG 3.32Å; D96-R98 IonicContact OD2-NE 2.91Å; D96-R98 IonicContact OD2-NH1 3.57Å
97G93.4Very high97.3Very high23 Ų2331.5 Ų31.524%0.23715%0.152CC..SBendtrans70.611.2178.400000115H94 E95 L114H94-G97 PolarHBondContact O-N 3.35Å; E95-G97 PolarHBondContact O-N 3.16Å; G97-L114 WeakPolarHBondContact O-CD1 3.43Å
98R94.9Very high97.4Very high123 Ų12332.6 Ų32.646%0.46416%0.157SC..SBendtrans-93.6-27.1-178.3-58.8-175.8-178163.2-1.5113.4D96 L114D96-R98 PolarHBondContact O-N 2.67Å; D96-R98 WeakPolarHBondContact OD1-CB 3.44Å; D96-R98 PolarHBondContact OD1-N 2.85Å; D96-R98 WeakPolarHBondContact OD2-CD 3.31Å; D96-R98 WeakPolarHBondContact OD2-CG 3.32Å; D96-R98 IonicContact OD2-NE 2.91Å; D96-R98 IonicContact OD2-NH1 3.57Å; R98-L114 WeakPolarHBondContact O-CB 3.49Å; R98-L114 PolarHBondContact O-N 3.18Å
99W96.9Very high97.4Very high78 Ų7832.6 Ų32.630%0.29516%0.157SC..EExtended strand (participates in β ladder)trans-121.5138.2-173.9-57.3102.9000111.2H94 I111 W112 D113 Q122H94-W99 HydrophobicContact CB-CB 3.83Å; H94-W99 PolarHBondContact N-O 3.34Å; W99-I111 HydrophobicContact CD2-CG2 4.32Å; W99-I111 HydrophobicContact CE3-CG2 3.6Å; W99-I111 HydrophobicContact CZ3-CG2 4.15Å; W99-W112 WeakPolarHBondContact CA-O 3.45Å; W99-D113 HydrophobicContact CE3-CB 4.07Å; W99-D113 HydrophobicContact CH2-CB 4.11Å; W99-D113 HydrophobicContact CZ3-CB 3.58Å; W99-Q122 HydrophobicContact CZ3-CB 4.18Å; W99-Q122 HydrophobicContact CZ3-CG 3.99Å
100M98.2Very high97.4Very high0 Ų032.2 Ų32.20%015%0.153CC..EExtended strand (participates in β ladder)trans-113.9142167.9177.7-179.669.600108.4I65 Y81 V91 G92 F93 T102 I111 W112 L114I65-M100 HydrophobicContact CD1-CE 3.96Å; I65-M100 HydrophobicContact CG2-CE 4.31Å; I65-M100 HydrophobicContact CG2-SD 4.16Å; Y81-M100 HydrophobicContact CD2-CE 3.94Å; Y81-M100 HydrophobicContact CE2-CE 4.01Å; Y81-M100 HydrophobicContact CG-CE 4.26Å; V91-M100 HydrophobicContact CG2-CG 3.67Å; V91-M100 HydrophobicContact CG2-SD 3.63Å; G92-M100 WeakPolarHBondContact O-CA 3.49Å; G92-M100 WeakPolarHBondContact O-CG 3.33Å; F93-M100 HydrophobicContact CD1-CB 3.84Å; F93-M100 HydrophobicContact CD1-CG 4.07Å; F93-M100 HydrophobicContact CE1-CB 3.76Å; F93-M100 HydrophobicContact CE1-CG 3.74Å; F93-M100 HydrophobicContact CE1-SD 3.89Å; F93-M100 HydrophobicContact CZ-CG 4.37Å; F93-M100 HydrophobicContact CZ-SD 4.2Å; M100-T102 HydrophobicContact CE-CG2 4.31Å; M100-T102 HydrophobicContact CG-CG2 4.31Å; M100-I111 CarbonylContact O-C 3.57Å; M100-I111 WeakPolarHBondContact O-CA 3.28Å; M100-W112 HydrophobicContact CB-CB 4.24Å; M100-W112 HydrophobicContact CE-CB 3.85Å; M100-W112 HydrophobicContact CE-CD2 4Å; M100-W112 HydrophobicContact CE-CG 3.53Å; M100-W112 PolarHBondContact N-O 2.81Å; M100-W112 PolarHBondContact O-N 2.88Å; M100-L114 HydrophobicContact CB-CD1 4.27Å; M100-L114 HydrophobicContact CB-CD2 3.88Å; M100-L114 HydrophobicContact CB-CG 4.2Å
101Y98.5Very high97.4Very high26 Ų2632.7 Ų32.710%0.10216%0.155CC..EExtended strand (participates in β ladder)trans-119.9146.7173.557.4-95.4000110.3V91 G92 F93 R110 V134 L136 L143V91-Y101 CarbonylContact C-O 3.51Å; V91-Y101 WeakPolarHBondContact CA-O 3.48Å; G92-Y101 VanDerWaalsContact C-CZ 3.46Å; G92-Y101 VanDerWaalsContact CA-CE2 3.48Å; G92-Y101 PolarHBondContact N-O 2.75Å; G92-Y101 WeakPolarHBondContact O-CD1 3.48Å; G92-Y101 PolarHBondContact O-N 2.73Å; F93-Y101 VanDerWaalsContact N-CE1 3.28Å; Y101-R110 CarbonylContact C-O 3.58Å; Y101-R110 VanDerWaalsContact CA-O 3.26Å; Y101-R110 WeakPolarHBondContact CA-O 3.39Å; Y101-V134 HydrophobicContact CD2-CB 4.12Å; Y101-V134 HydrophobicContact CD2-CG2 3.62Å; Y101-V134 HydrophobicContact CE2-CB 4.42Å; Y101-V134 HydrophobicContact CE2-CG2 3.93Å; Y101-L136 HydrophobicContact CD1-CB 4.23Å; Y101-L136 HydrophobicContact CD1-CD2 4.4Å; Y101-L136 HydrophobicContact CE1-CB 3.46Å; Y101-L136 VanDerWaalsContact CE1-CB 3.46Å; Y101-L136 HydrophobicContact CE1-CD2 3.87Å; Y101-L136 HydrophobicContact CE1-CG 4.17Å; Y101-L136 HydrophobicContact CE2-CB 4.44Å; Y101-L143 HydrophobicContact CD1-CD1 4.32Å; Y101-L143 HydrophobicContact CD2-CD1 3.6Å; Y101-L143 HydrophobicContact CE2-CD1 4.01Å; Y101-L143 HydrophobicContact CG-CD1 3.77Å
102T98.6Very high97.3Very high1 Ų132.7 Ų32.71%0.00616%0.155CC..EExtended strand (participates in β ladder)trans-144145.7-177.461.40000112I65 I88 S90 V91 M100 A109 R110 W112I65-T102 HydrophobicContact CD1-CG2 3.7Å; I88-T102 HydrophobicContact CG2-CG2 4.23Å; S90-T102 CarbonylContact O-C 3.58Å; S90-T102 VanDerWaalsContact O-CA 3.24Å; S90-T102 WeakPolarHBondContact O-CA 3.4Å; V91-T102 HydrophobicContact CB-CG2 4.24Å; V91-T102 HydrophobicContact CG2-CG2 3.99Å; M100-T102 HydrophobicContact CE-CG2 4.31Å; M100-T102 HydrophobicContact CG-CG2 4.31Å; T102-A109 CarbonylContact O-C 3.58Å; T102-A109 WeakPolarHBondContact O-CA 3.35Å; T102-R110 PolarHBondContact N-O 3.36Å; T102-R110 PolarHBondContact O-N 2.57Å; T102-W112 PolarHBondContact OG1-NE1 2.56Å
103G98.4Very high97.2Very high0 Ų033.9 Ų33.90%016%0.161CC..EExtended strand (participates in β ladder)trans-110.2146.3167.200000111.3I88 T89 S90I88-G103 CarbonylContact C-O 3.58Å; I88-G103 WeakPolarHBondContact CA-O 3.5Å; I88-G103 WeakPolarHBondContact CG2-O 3.36Å; T89-G103 PolarHBondContact N-O 2.83Å; T89-G103 PolarHBondContact OG1-O 3.16Å; S90-G103 PolarHBondContact O-N 2.97Å
104G98.1Very high97Very high0 Ų035.1 Ų35.10%017%0.168CC..EExtended strand (participates in β ladder)trans-137.5158.2-17800000114.8N87 D106 C107 M108 I131N87-G104 CarbonylContact O-C 3.52Å; N87-G104 VanDerWaalsContact O-CA 3.29Å; N87-G104 WeakPolarHBondContact O-CA 3.38Å; G104-D106 PolarHBondContact O-N 3.04Å; G104-D106 VanDerWaalsContact O-N 3.17Å; G104-C107 PolarHBondContact O-N 2.87Å; G104-M108 PolarHBondContact N-O 2.93Å; G104-I131 WeakPolarHBondContact O-CB 3.43Å; G104-I131 PolarHBondContact O-N 2.93Å
105E98.4Very high96.8Very high59 Ų5940 Ų4028%0.27618%0.184SC..THydrogen-bonded Turntrans-68.2-8174.4-77.7179.9179.700113.7K86 N87 T89 C107 P130K86-E105 HydrophobicContact CB-CB 3.81Å; K86-E105 HydrophobicContact CD-CB 4Å; K86-E105 WeakPolarHBondContact CD-O 3.45Å; N87-E105 HydrophobicContact CB-CB 4.47Å; N87-E105 HydrophobicContact CB-CG 4Å; N87-E105 WeakPolarHBondContact CB-OE2 3.37Å; N87-E105 VanDerWaalsContact ND2-CD 3.31Å; N87-E105 PolarHBondContact ND2-OE1 3.24Å; N87-E105 PolarHBondContact ND2-OE2 3.3Å; N87-E105 PolarHBondContact O-N 3.06Å; T89-E105 HydrophobicContact CG2-CG 3.81Å; E105-C107 PolarHBondContact O-N 3.17Å; E105-P130 HydrophobicContact CB-CB 4.45Å
106D97.6Very high96.6Very high19 Ų1935.3 Ų35.310%0.10217%0.166CC..THydrogen-bonded Turntrans-87.817.817364.6-6.5000113.3V84 S85 K86 G104 M108 R110V84-D106 WeakPolarHBondContact CG1-OD2 3.39Å; S85-D106 WeakPolarHBondContact OG-CB 3.42Å; S85-D106 PolarHBondContact OG-OD2 3.11Å; K86-D106 HydrophobicContact CB-CB 4.32Å; K86-D106 HydrophobicContact CD-CB 4.29Å; K86-D106 HydrophobicContact CG-CB 4.31Å; G104-D106 PolarHBondContact O-N 3.04Å; G104-D106 VanDerWaalsContact O-N 3.17Å; D106-M108 VanDerWaalsContact C-N 3.26Å; D106-M108 PolarHBondContact O-N 3.04Å; D106-R110 IonicContact OD1-CZ 3.72Å; D106-R110 IonicContact OD1-NH1 3.44Å; D106-R110 PolarHBondContact OD1-NH1 3.29Å; D106-R110 IonicContact OD1-NH2 3.59Å; D106-R110 IonicContact OD2-CZ 3.43Å; D106-R110 IonicContact OD2-NH1 3.07Å; D106-R110 PolarHBondContact OD2-NH1 3.2Å; D106-R110 IonicContact OD2-NH2 2.68Å; D106-R110 PolarHBondContact OD2-NH2 2.95Å
107C98.1Very high96.2Very high24 Ų2443.7 Ų43.716%0.16219%0.193CC..SBendtrans65.326174.2-42.30000113.4G104 E105 V127 A129G104-C107 PolarHBondContact O-N 2.87Å; E105-C107 PolarHBondContact O-N 3.17Å; C107-V127 HydrophobicContact CB-CG2 4.16Å; C107-V127 VanDerWaalsContact CB-O 3.24Å; C107-V127 WeakPolarHBondContact CB-O 3.08Å; C107-V127 WeakPolarHBondContact O-CG2 3.49Å; C107-V127 PolarHBondContact O-N 2.85Å; C107-A129 WeakPolarHBondContact CB-O 3.42Å
108M98.3Very high96Very high43 Ų4347.2 Ų47.221%0.21221%0.207CC..EExtended strand (participates in β ladder)trans-126.9123-177.7-69.8-178.3-174.300111.7G104 D106 R110 I124 F125 Q126G104-M108 PolarHBondContact N-O 2.93Å; D106-M108 VanDerWaalsContact C-N 3.26Å; D106-M108 PolarHBondContact O-N 3.04Å; M108-R110 HydrophobicContact CB-CG 4.49Å; M108-R110 PolarHBondContact O-NH1 3.33Å; M108-R110 PolarHBondContact SD-NH2 2.85Å; M108-I124 HydrophobicContact CB-CG2 4.11Å; M108-I124 HydrophobicContact CG-CG2 3.87Å; M108-I124 HydrophobicContact SD-CG2 3.84Å; M108-F125 WeakPolarHBondContact CA-O 3.45Å; M108-Q126 HydrophobicContact CE-CG 4.47Å; M108-Q126 HydrophobicContact CG-CB 4.46Å; M108-Q126 HydrophobicContact CG-CG 4.35Å
109A98.3Very high95.6Very high0 Ų044.1 Ų44.10%020%0.199CC..EExtended strand (participates in β ladder)trans-85.7139.5160.300000108.5T102 I124 F125 I131 V134 L143 V145T102-A109 CarbonylContact O-C 3.58Å; T102-A109 WeakPolarHBondContact O-CA 3.35Å; A109-I124 WeakPolarHBondContact O-CA 3.45Å; A109-F125 HydrophobicContact CB-CB 4.25Å; A109-F125 HydrophobicContact CB-CD1 4.29Å; A109-F125 PolarHBondContact N-O 3.07Å; A109-F125 PolarHBondContact O-N 3.47Å; A109-I131 HydrophobicContact CB-CD1 3.96Å; A109-V134 HydrophobicContact CB-CG1 4.5Å; A109-L143 HydrophobicContact CB-CD2 4.43Å; A109-V145 HydrophobicContact CB-CG1 4.42Å; A109-V145 HydrophobicContact CB-CG2 4.03Å
110R98.1Very high95.4Very high15 Ų1546.1 Ų46.16%0.05721%0.211CC..EExtended strand (participates in β ladder)trans-132.6148.2-174.3-59.3178.8172.682.3-4.6111.3Y101 T102 D106 M108 W112 C121 R123 I124Y101-R110 CarbonylContact C-O 3.58Å; Y101-R110 VanDerWaalsContact CA-O 3.26Å; Y101-R110 WeakPolarHBondContact CA-O 3.39Å; T102-R110 PolarHBondContact N-O 3.36Å; T102-R110 PolarHBondContact O-N 2.57Å; D106-R110 IonicContact OD1-CZ 3.72Å; D106-R110 IonicContact OD1-NH1 3.44Å; D106-R110 PolarHBondContact OD1-NH1 3.29Å; D106-R110 IonicContact OD1-NH2 3.59Å; D106-R110 IonicContact OD2-CZ 3.43Å; D106-R110 IonicContact OD2-NH1 3.07Å; D106-R110 PolarHBondContact OD2-NH1 3.2Å; D106-R110 IonicContact OD2-NH2 2.68Å; D106-R110 PolarHBondContact OD2-NH2 2.95Å; M108-R110 HydrophobicContact CB-CG 4.49Å; M108-R110 PolarHBondContact O-NH1 3.33Å; M108-R110 PolarHBondContact SD-NH2 2.85Å; R110-W112 HydrophobicContact CB-CZ2 4.17Å; R110-C121 HydrophobicContact CB-CB 4.05Å; R110-C121 HydrophobicContact CG-CB 4.38Å; R110-R123 WeakPolarHBondContact CA-O 3.19Å; R110-I124 HydrophobicContact CG-CG1 4.35Å
111I97.9Very high95.1Very high14 Ų1447.5 Ų47.57%0.07222%0.221CC..EExtended strand (participates in β ladder)trans-115.5132171.7-52.5-62.3000108.9W99 M100 C121 Q122 R123 L143 W155 L157W99-I111 HydrophobicContact CD2-CG2 4.32Å; W99-I111 HydrophobicContact CE3-CG2 3.6Å; W99-I111 HydrophobicContact CZ3-CG2 4.15Å; M100-I111 CarbonylContact O-C 3.57Å; M100-I111 WeakPolarHBondContact O-CA 3.28Å; I111-C121 CarbonylContact O-C 3.51Å; I111-Q122 PolarHBondContact O-N 3.23Å; I111-R123 HydrophobicContact CB-CB 4.17Å; I111-R123 HydrophobicContact CG1-CB 4.23Å; I111-R123 PolarHBondContact N-O 2.76Å; I111-R123 PolarHBondContact O-N 2.89Å; I111-L143 HydrophobicContact CD1-CD2 4.3Å; I111-W155 HydrophobicContact CD1-CH2 4.32Å; I111-W155 HydrophobicContact CD1-CZ3 3.93Å; I111-W155 HydrophobicContact CG1-CH2 3.66Å; I111-W155 HydrophobicContact CG1-CZ3 3.77Å; I111-L157 HydrophobicContact CD1-CD2 4.1Å; I111-L157 HydrophobicContact CG1-CD2 4.35Å
112W97.3Very high94.9Very high5 Ų551.4 Ų51.42%0.01924%0.24CC..EExtended strand (participates in β ladder)trans-121.4134-175.8-46.880.2000109.8I65 Y81 V84 W99 M100 T102 R110 L119 C121I65-W112 HydrophobicContact CD1-CH2 4.45Å; I65-W112 HydrophobicContact CD1-CZ2 3.83Å; Y81-W112 HydrophobicContact CD1-CD2 4.35Å; Y81-W112 AromaticContact CD1-CE3 3.62Å; Y81-W112 HydrophobicContact CD1-CE3 3.62Å; Y81-W112 AromaticContact CD1-CZ3 3.99Å; Y81-W112 HydrophobicContact CD1-CZ3 3.99Å; Y81-W112 HydrophobicContact CE1-CE3 4.28Å; Y81-W112 HydrophobicContact CG-CE3 4.29Å; Y81-W112 HydrophobicContact CG-CZ3 4.44Å; V84-W112 HydrophobicContact CG2-CH2 3.92Å; V84-W112 HydrophobicContact CG2-CZ2 4.05Å; W99-W112 WeakPolarHBondContact CA-O 3.45Å; M100-W112 HydrophobicContact CB-CB 4.24Å; M100-W112 HydrophobicContact CE-CB 3.85Å; M100-W112 HydrophobicContact CE-CD2 4Å; M100-W112 HydrophobicContact CE-CG 3.53Å; M100-W112 PolarHBondContact N-O 2.81Å; M100-W112 PolarHBondContact O-N 2.88Å; T102-W112 PolarHBondContact OG1-NE1 2.56Å; R110-W112 HydrophobicContact CB-CZ2 4.17Å; W112-L119 VanDerWaalsContact CZ3-O 3.3Å; W112-L119 WeakPolarHBondContact CZ3-O 3.45Å; W112-C121 HydrophobicContact CD2-CB 4.05Å; W112-C121 HydrophobicContact CE3-CB 3.93Å; W112-C121 HydrophobicContact CH2-CB 4.31Å; W112-C121 HydrophobicContact CZ2-CB 4.4Å; W112-C121 HydrophobicContact CZ3-CB 4.06Å
113D95.8Very high94.7Very high24 Ų2454.9 Ų54.913%0.12825%0.253CS..EExtended strand (participates in β ladder)trans-88.6113.5172.9-169.8-21.9000109.6W99 R115 S116 Q122W99-D113 HydrophobicContact CE3-CB 4.07Å; W99-D113 HydrophobicContact CH2-CB 4.11Å; W99-D113 HydrophobicContact CZ3-CB 3.58Å; D113-R115 PolarHBondContact O-N 2.85Å; D113-R115 VanDerWaalsContact OD1-CB 3.3Å; D113-R115 WeakPolarHBondContact OD1-CB 3.49Å; D113-R115 IonicContact OD1-CZ 3.67Å; D113-R115 PolarHBondContact OD1-N 3Å; D113-R115 IonicContact OD1-NE 3.73Å; D113-R115 PolarHBondContact OD1-NE 2.85Å; D113-R115 IonicContact OD1-NH2 3.71Å; D113-R115 IonicContact OD2-CZ 3.81Å; D113-R115 IonicContact OD2-NE 3.96Å; D113-R115 IonicContact OD2-NH2 2.83Å; D113-R115 PolarHBondContact OD2-NH2 2.88Å; D113-S116 PolarHBondContact O-N 2.91Å; D113-Q122 HydrophobicContact CB-CG 3.99Å
114L93.9Very high94.7Very high40 Ų4059.1 Ų59.121%0.20928%0.275CS..THydrogen-bonded Turntrans-73.9-14.9-177.7-61.9176.6000113Y81 F93 G97 R98 M100Y81-L114 HydrophobicContact CE2-CD2 4.39Å; Y81-L114 VanDerWaalsContact OH-CD2 3.23Å; Y81-L114 WeakPolarHBondContact OH-CD2 3.46Å; F93-L114 HydrophobicContact CD1-CD1 3.79Å; F93-L114 HydrophobicContact CE1-CD1 3.78Å; F93-L114 HydrophobicContact CE1-CD2 4.49Å; G97-L114 WeakPolarHBondContact O-CD1 3.43Å; R98-L114 WeakPolarHBondContact O-CB 3.49Å; R98-L114 PolarHBondContact O-N 3.18Å; M100-L114 HydrophobicContact CB-CD1 4.27Å; M100-L114 HydrophobicContact CB-CD2 3.88Å; M100-L114 HydrophobicContact CB-CG 4.2Å
115R93Very high94.6Very high142 Ų14260.4 Ų60.454%0.53628%0.281SS..THydrogen-bonded Turntrans-87.9-21.7178.7-51.6164-64.4170.55.8111.6D113D113-R115 PolarHBondContact O-N 2.85Å; D113-R115 VanDerWaalsContact OD1-CB 3.3Å; D113-R115 WeakPolarHBondContact OD1-CB 3.49Å; D113-R115 IonicContact OD1-CZ 3.67Å; D113-R115 PolarHBondContact OD1-N 3Å; D113-R115 IonicContact OD1-NE 3.73Å; D113-R115 PolarHBondContact OD1-NE 2.85Å; D113-R115 IonicContact OD1-NH2 3.71Å; D113-R115 IonicContact OD2-CZ 3.81Å; D113-R115 IonicContact OD2-NE 3.96Å; D113-R115 IonicContact OD2-NH2 2.83Å; D113-R115 PolarHBondContact OD2-NH2 2.88Å
116S91.1Very high94.6Very high35 Ų3564.1 Ų64.125%0.24530%0.298CS..  trans-74.6136.4-179.21740000110.7D113 N118D113-S116 PolarHBondContact O-N 2.91Å; S116-N118 VanDerWaalsContact C-N 3.27Å; S116-N118 PolarHBondContact OG-N 2.78Å; S116-N118 PolarHBondContact OG-O 3.2Å
117R86.2Confident94.6Very high246 Ų24663.5 Ų63.593%0.92830%0.295SS*.SBendtrans-75.6-19.5168.3-65.8-174179.4-169.8-0.4112.7L119R117-L119 PolarHBondContact O-N 3.23Å
118N87.8Confident94.5Very high98 Ų9870.3 Ų70.352%0.52433%0.33SS..SBendtrans-82.1110.3172.4-1746.1000108.3S116 Q120S116-N118 VanDerWaalsContact C-N 3.27Å; S116-N118 PolarHBondContact OG-N 2.78Å; S116-N118 PolarHBondContact OG-O 3.2Å; N118-Q120 PolarHBondContact O-N 3.07Å; N118-Q120 VanDerWaalsContact OD1-CG 3.22Å; N118-Q120 WeakPolarHBondContact OD1-CG 3.35Å; N118-Q120 PolarHBondContact OD1-N 2.93Å
119L88.3Confident94.5Very high57 Ų5768.9 Ų68.930%0.29832%0.324SS..  trans-80.615.6-175.5-55-179000113.3I79 N80 Y81 W112 R117I79-L119 HydrophobicContact CG2-CD1 4.19Å; I79-L119 HydrophobicContact CG2-CD2 3.84Å; N80-L119 VanDerWaalsContact O-CD1 3.24Å; N80-L119 WeakPolarHBondContact O-CD1 2.91Å; Y81-L119 HydrophobicContact CD1-CB 3.85Å; Y81-L119 HydrophobicContact CD1-CD2 4.05Å; Y81-L119 HydrophobicContact CD1-CG 4.43Å; Y81-L119 HydrophobicContact CE1-CB 4.13Å; Y81-L119 HydrophobicContact CE1-CD2 3.55Å; Y81-L119 HydrophobicContact CE1-CG 4.39Å; W112-L119 VanDerWaalsContact CZ3-O 3.3Å; W112-L119 WeakPolarHBondContact CZ3-O 3.45Å; R117-L119 PolarHBondContact O-N 3.23Å
120Q91Very high94.5Very high120 Ų12070.4 Ų70.456%0.56133%0.334SS*.SBendtrans-76.5145.2171.4-64-64.5-46.400110.4N118N118-Q120 PolarHBondContact O-N 3.07Å; N118-Q120 VanDerWaalsContact OD1-CG 3.22Å; N118-Q120 WeakPolarHBondContact OD1-CG 3.35Å; N118-Q120 PolarHBondContact OD1-N 2.93Å
121C92.7Very high94.6Very high30 Ų3069.7 Ų69.720%0.20333%0.331CS..  trans-65.2141.7173.960.90000110.8R110 I111 W112R110-C121 HydrophobicContact CB-CB 4.05Å; R110-C121 HydrophobicContact CG-CB 4.38Å; I111-C121 CarbonylContact O-C 3.51Å; W112-C121 HydrophobicContact CD2-CB 4.05Å; W112-C121 HydrophobicContact CE3-CB 3.93Å; W112-C121 HydrophobicContact CH2-CB 4.31Å; W112-C121 HydrophobicContact CZ2-CB 4.4Å; W112-C121 HydrophobicContact CZ3-CB 4.06Å
122Q93.4Very high94.6Very high108 Ų10870.5 Ų70.551%0.50534%0.336SS..SBendtrans-81.8-38.5-180-76.1-68.5-38.500112.3W99 I111 D113W99-Q122 HydrophobicContact CZ3-CB 4.18Å; W99-Q122 HydrophobicContact CZ3-CG 3.99Å; I111-Q122 PolarHBondContact O-N 3.23Å; D113-Q122 HydrophobicContact CB-CG 3.99Å
123R95.6Very high94.6Very high73 Ų7370.3 Ų70.328%0.27534%0.335SS..EExtended strand (participates in β ladder)trans-136.8147.6-179.4-64.6172.870.9-173.111.9110.5R110 I111 W155 L157 D160R110-R123 WeakPolarHBondContact CA-O 3.19Å; I111-R123 HydrophobicContact CB-CB 4.17Å; I111-R123 HydrophobicContact CG1-CB 4.23Å; I111-R123 PolarHBondContact N-O 2.76Å; I111-R123 PolarHBondContact O-N 2.89Å; R123-W155 HydrophobicContact CB-CH2 4.07Å; R123-W155 HydrophobicContact CB-CZ2 4.42Å; R123-L157 VanDerWaalsContact CZ-O 3.27Å; R123-L157 PolarHBondContact NH1-O 2.84Å; R123-L157 PolarHBondContact NH2-O 2.89Å; R123-D160 IonicContact CZ-OD1 3.94Å; R123-D160 IonicContact CZ-OD2 2.91Å; R123-D160 IonicContact NE-OD1 3.69Å; R123-D160 IonicContact NH2-OD1 3.62Å; R123-D160 PolarHBondContact NH2-OD1 3.5Å; R123-D160 IonicContact NH2-OD2 2.72Å; R123-D160 PolarHBondContact NH2-OD2 3.2Å
124I97.1Very high94.8Very high90 Ų9069.6 Ų69.646%0.46233%0.332SS..EExtended strand (participates in β ladder)trans-129.5129.8178-63172.5000107.6M108 A109 R110M108-I124 HydrophobicContact CB-CG2 4.11Å; M108-I124 HydrophobicContact CG-CG2 3.87Å; M108-I124 HydrophobicContact SD-CG2 3.84Å; A109-I124 WeakPolarHBondContact O-CA 3.45Å; R110-I124 HydrophobicContact CG-CG1 4.35Å
125F97.9Very high95Very high27 Ų2768.2 Ų68.212%0.11833%0.325CS..EExtended strand (participates in β ladder)trans-111.8112.5166.8175.1-109000108.1M108 A109 V127 V145 H153 W155 N162M108-F125 WeakPolarHBondContact CA-O 3.45Å; A109-F125 HydrophobicContact CB-CB 4.25Å; A109-F125 HydrophobicContact CB-CD1 4.29Å; A109-F125 PolarHBondContact N-O 3.07Å; A109-F125 PolarHBondContact O-N 3.47Å; F125-V127 HydrophobicContact CD1-CG1 3.97Å; F125-V127 HydrophobicContact CE1-CG1 3.33Å; F125-V127 HydrophobicContact CZ-CG1 3.84Å; F125-V145 HydrophobicContact CD1-CG2 4.44Å; F125-H153 HydrophobicContact CE1-CB 3.85Å; F125-H153 AromaticContact CE1-CG 3.92Å; F125-H153 AromaticContact CE1-ND1 3.87Å; F125-H153 HydrophobicContact CZ-CB 4.17Å; F125-H153 AromaticContact CZ-ND1 3.59Å; F125-W155 HydrophobicContact CB-CD2 3.73Å; F125-W155 HydrophobicContact CB-CE3 3.62Å; F125-W155 HydrophobicContact CB-CG 4.42Å; F125-W155 HydrophobicContact CB-CH2 3.92Å; F125-W155 HydrophobicContact CB-CZ2 4.02Å; F125-W155 HydrophobicContact CB-CZ3 3.72Å; F125-W155 HydrophobicContact CD1-CB 4.48Å; F125-W155 HydrophobicContact CD1-CE3 4.49Å; F125-W155 HydrophobicContact CD2-CD2 4.23Å; F125-W155 HydrophobicContact CD2-CG 4.09Å; F125-W155 HydrophobicContact CG-CB 4.5Å; F125-W155 AromaticContact CG-CD2 3.91Å; F125-W155 HydrophobicContact CG-CD2 3.91Å; F125-W155 HydrophobicContact CG-CE3 4.1Å; F125-W155 HydrophobicContact CG-CG 4.09Å; F125-N162 HydrophobicContact CE2-CB 3.69Å; F125-N162 HydrophobicContact CZ-CB 3.9Å; F125-N162 VanDerWaalsContact CZ-CG 3.44Å; F125-N162 WeakPolarHBondContact CZ-OD1 3.34Å
126Q97.9Very high95.2Very high136 Ų13662.3 Ų62.364%0.63630%0.304SS*.EExtended strand (participates in β ladder)trans-99.9131.9-174.8-175.2172.84.700110.9M108M108-Q126 HydrophobicContact CE-CG 4.47Å; M108-Q126 HydrophobicContact CG-CB 4.46Å; M108-Q126 HydrophobicContact CG-CG 4.35Å
127V97.6Very high95.5Very high7 Ų760.9 Ų60.94%0.04229%0.294CS..  trans-119.8176.9176.6-610000110.7C107 F125 A129 I131C107-V127 HydrophobicContact CB-CG2 4.16Å; C107-V127 VanDerWaalsContact CB-O 3.24Å; C107-V127 WeakPolarHBondContact CB-O 3.08Å; C107-V127 WeakPolarHBondContact O-CG2 3.49Å; C107-V127 PolarHBondContact O-N 2.85Å; F125-V127 HydrophobicContact CD1-CG1 3.97Å; F125-V127 HydrophobicContact CE1-CG1 3.33Å; F125-V127 HydrophobicContact CZ-CG1 3.84Å; V127-A129 VanDerWaalsContact CG2-O 3.22Å; V127-A129 WeakPolarHBondContact CG2-O 3.39Å; V127-I131 HydrophobicContact CG2-CD1 3.91Å; V127-I131 HydrophobicContact CG2-CG1 3.66Å
128N96.4Very high95.9Very high167 Ų16751 Ų5189%0.89326%0.261SS*.SBendtrans-93.2-11.9-173.4-64.9-31.5000114.1
129A98Very high96.2Very high12 Ų1248.8 Ų48.810%0.09925%0.25CC..SBendtrans-131157.3179.900000111.5C107 V127 I131 D147C107-A129 WeakPolarHBondContact CB-O 3.42Å; V127-A129 VanDerWaalsContact CG2-O 3.22Å; V127-A129 WeakPolarHBondContact CG2-O 3.39Å; A129-I131 PolarHBondContact O-N 2.83Å; A129-D147 HydrophobicContact CB-CB 4.25Å
130P98.5Very high96.5Very high32 Ų3247.8 Ų47.821%0.20824%0.244CC..  trans-56137.8176.8-26.735.5000111.9E105 D147 Q148E105-P130 HydrophobicContact CB-CB 4.45Å; P130-D147 WeakPolarHBondContact O-CA 3.27Å; P130-Q148 HydrophobicContact CB-CB 4.5Å; P130-Q148 HydrophobicContact CB-CG 4.07Å; P130-Q148 WeakPolarHBondContact O-CG 3.49Å; P130-Q148 PolarHBondContact O-N 3.28Å
131I98.6Very high96.6Very high0 Ų042.7 Ų42.70%022%0.222CC..EExtended strand (participates in β ladder)trans-87.8129.4-179.8-63.8164.9000109.1T89 G104 A109 V127 A129 C133 V134 V145T89-I131 WeakPolarHBondContact CB-O 3.36Å; T89-I131 VanDerWaalsContact CG2-O 3.3Å; T89-I131 WeakPolarHBondContact CG2-O 3.34Å; T89-I131 PolarHBondContact OG1-O 3.28Å; G104-I131 WeakPolarHBondContact O-CB 3.43Å; G104-I131 PolarHBondContact O-N 2.93Å; A109-I131 HydrophobicContact CB-CD1 3.96Å; V127-I131 HydrophobicContact CG2-CD1 3.91Å; V127-I131 HydrophobicContact CG2-CG1 3.66Å; A129-I131 PolarHBondContact O-N 2.83Å; I131-C133 WeakPolarHBondContact CG2-O 3.26Å; I131-V134 HydrophobicContact CG2-CG1 4.03Å; I131-V145 HydrophobicContact CB-CG1 4.25Å; I131-V145 HydrophobicContact CD1-CG1 3.65Å; I131-V145 HydrophobicContact CG1-CG1 3.7Å; I131-V145 HydrophobicContact CG2-CG1 3.53Å
132N98.5Very high96.7Very high31 Ų3141.8 Ų41.817%0.16622%0.215CC..EExtended strand (participates in β ladder)trans-96-30.5176.5-66.8-37000112.7T89 G146 Q148 S172 V173T89-N132 WeakPolarHBondContact CB-O 3.18Å; T89-N132 PolarHBondContact OG1-O 3.48Å; N132-G146 PolarHBondContact N-O 3.18Å; N132-Q148 VanDerWaalsContact ND2-CG 3.31Å; N132-Q148 WeakPolarHBondContact ND2-CG 3.18Å; N132-Q148 VanDerWaalsContact OD1-CG 3.28Å; N132-Q148 WeakPolarHBondContact OD1-CG 3.42Å; N132-Q148 PolarHBondContact OD1-NE2 3.47Å; N132-Q148 VanDerWaalsContact OD1-NE2 3.11Å; N132-S172 PolarHBondContact ND2-OG 3.16Å; N132-V173 WeakPolarHBondContact CB-O 3.27Å; N132-V173 PolarHBondContact ND2-O 3.11Å
133C98.3Very high96.9Very high1 Ų136.6 Ų36.61%0.00719%0.19CC..EExtended strand (participates in β ladder)trans-150.9151.4-175.363.30000112.5I131 G146 S175 V176I131-C133 WeakPolarHBondContact CG2-O 3.26Å; C133-G146 PolarHBondContact N-O 3.06Å; C133-G146 PolarHBondContact O-N 3.05Å; C133-S175 VanDerWaalsContact SG-CA 3.52Å; C133-V176 PolarHBondContact SG-N 2.9Å; C133-V176 VanDerWaalsContact SG-N 3.38Å
134V98.5Very high97.1Very high9 Ų933.2 Ų33.26%0.05518%0.178CC..EExtended strand (participates in β ladder)trans-132.9141.4170.1-67.40000109.2S90 Y101 A109 I131 L143 I144 V145S90-V134 VanDerWaalsContact OG-CG2 3.3Å; S90-V134 WeakPolarHBondContact OG-CG2 3.49Å; S90-V134 PolarHBondContact OG-N 2.85Å; S90-V134 PolarHBondContact OG-O 2.88Å; Y101-V134 HydrophobicContact CD2-CB 4.12Å; Y101-V134 HydrophobicContact CD2-CG2 3.62Å; Y101-V134 HydrophobicContact CE2-CB 4.42Å; Y101-V134 HydrophobicContact CE2-CG2 3.93Å; A109-V134 HydrophobicContact CB-CG1 4.5Å; I131-V134 HydrophobicContact CG2-CG1 4.03Å; V134-L143 HydrophobicContact CB-CD1 4.38Å; V134-I144 CarbonylContact C-O 3.55Å; V134-I144 VanDerWaalsContact CA-O 3.29Å; V134-I144 WeakPolarHBondContact CA-O 3.26Å; V134-V145 HydrophobicContact CG1-CB 4.45Å; V134-V145 HydrophobicContact CG1-CG1 4.13Å; V134-V145 HydrophobicContact CG1-CG2 4.08Å
135C98.3Very high97.2Very high11 Ų1129 Ų297%0.07416%0.156CC..EExtended strand (participates in β ladder)trans-142.1122.9178.3-1740000109I144C135-I144 HydrophobicContact CB-CB 4.48Å; C135-I144 PolarHBondContact N-O 2.77Å; C135-I144 PolarHBondContact O-N 2.85Å
136L98.1Very high97.2Very high18 Ų1827.7 Ų27.79%0.09415%0.15CC..EExtended strand (participates in β ladder)trans-75.4137.3173-170.269.3000109.2H94 Y101 E142 L143 L157H94-L136 HydrophobicContact CB-CD2 4.33Å; Y101-L136 HydrophobicContact CD1-CB 4.23Å; Y101-L136 HydrophobicContact CD1-CD2 4.4Å; Y101-L136 HydrophobicContact CE1-CB 3.46Å; Y101-L136 VanDerWaalsContact CE1-CB 3.46Å; Y101-L136 HydrophobicContact CE1-CD2 3.87Å; Y101-L136 HydrophobicContact CE1-CG 4.17Å; Y101-L136 HydrophobicContact CE2-CB 4.44Å; L136-E142 WeakPolarHBondContact CD1-O 3.46Å; L136-L143 HydrophobicContact CB-CD1 4.26Å; L136-L143 HydrophobicContact CD1-CD1 4.23Å; L136-L157 HydrophobicContact CD1-CD1 3.92Å
137H96.9Very high97.2Very high5 Ų521.3 Ų21.32%0.02312%0.12CC..  trans-70.5143.3171.7-174-79.4000109.5N139 Q140 E142 I178H137-N139 WeakPolarHBondContact CB-OD1 3.5Å; H137-N139 WeakPolarHBondContact ND1-CB 3.17Å; H137-N139 PolarHBondContact ND1-N 3.36Å; H137-N139 PolarHBondContact ND1-ND2 3.13Å; H137-N139 VanDerWaalsContact ND1-ND2 3.15Å; H137-N139 PolarHBondContact ND1-OD1 3.09Å; H137-N139 PolarHBondContact O-N 2.84Å; H137-Q140 WeakPolarHBondContact O-CA 3.37Å; H137-Q140 PolarHBondContact O-N 3.15Å; H137-E142 HydrophobicContact CB-CB 3.91Å; H137-E142 WeakPolarHBondContact CB-O 3.36Å; H137-E142 IonicContact CD2-OE2 3.68Å; H137-E142 IonicContact CG-OE2 3.47Å; H137-E142 PolarHBondContact N-O 2.84Å; H137-E142 IonicContact ND1-OE2 3.9Å; H137-I178 HydrophobicContact CB-CD1 3.95Å
138P94.8Very high97.2Very high38 Ų3824.9 Ų24.925%0.24714%0.137CC..THydrogen-bonded Turntrans-55.7-25.1-178.7-28.635.4000115.1Q140 I178 D179 A182P138-Q140 PolarHBondContact O-N 3.02Å; P138-Q140 VanDerWaalsContact O-N 3.13Å; P138-Q140 PolarHBondContact O-NE2 2.88Å; P138-I178 HydrophobicContact CG-CG2 3.91Å; P138-D179 WeakPolarHBondContact CG-O 3.22Å; P138-A182 HydrophobicContact CB-CB 4.35Å; P138-A182 HydrophobicContact CG-CB 4.09Å
139N93.1Very high97.3Very high52 Ų5219.3 Ų19.328%0.27811%0.111SC..THydrogen-bonded Turntrans-66.1-5.317272.65.7000114.6H137 A141 E142 G202H137-N139 WeakPolarHBondContact CB-OD1 3.5Å; H137-N139 WeakPolarHBondContact ND1-CB 3.17Å; H137-N139 PolarHBondContact ND1-N 3.36Å; H137-N139 PolarHBondContact ND1-ND2 3.13Å; H137-N139 VanDerWaalsContact ND1-ND2 3.15Å; H137-N139 PolarHBondContact ND1-OD1 3.09Å; H137-N139 PolarHBondContact O-N 2.84Å; N139-A141 PolarHBondContact O-N 2.9Å; N139-A141 VanDerWaalsContact O-N 3.09Å; N139-A141 PolarHBondContact OD1-N 3.03Å; N139-E142 PolarHBondContact ND2-OE2 3.02Å; N139-E142 PolarHBondContact OD1-N 3.1Å; N139-G202 WeakPolarHBondContact CB-O 3.33Å; N139-G202 PolarHBondContact ND2-O 3.41Å
140Q94.7Very high97.2Very high37 Ų3718.8 Ų18.817%0.17311%0.107CC..SBendtrans61.210.3-178.9-49.4-60.7-62.400115.6H94 E95 H137 P138H94-Q140 PolarHBondContact CD2-OE1 2.91Å; H94-Q140 WeakPolarHBondContact NE2-CB 3.2Å; E95-Q140 VanDerWaalsContact CD-NE2 3.25Å; E95-Q140 PolarHBondContact OE1-NE2 3.45Å; E95-Q140 VanDerWaalsContact OE1-NE2 3.12Å; H137-Q140 WeakPolarHBondContact O-CA 3.37Å; H137-Q140 PolarHBondContact O-N 3.15Å; P138-Q140 PolarHBondContact O-N 3.02Å; P138-Q140 VanDerWaalsContact O-N 3.13Å; P138-Q140 PolarHBondContact O-NE2 2.88Å
141A93.8Very high97.2Very high12 Ų1217.9 Ų17.910%0.09910%0.1CC..SBendtrans-110.7-22.2-173.400000113.4N139 L157 K158N139-A141 PolarHBondContact O-N 2.9Å; N139-A141 VanDerWaalsContact O-N 3.09Å; N139-A141 PolarHBondContact OD1-N 3.03Å; A141-L157 WeakPolarHBondContact O-CB 3.39Å; A141-L157 WeakPolarHBondContact O-CG 3.18Å; A141-L157 PolarHBondContact O-N 3.21Å; A141-K158 HydrophobicContact CB-CD 4.48Å
142E95.6Very high97.2Very high11 Ų1117.9 Ų17.95%0.05110%0.1CC..EExtended strand (participates in β ladder)trans-120.8136.8-176.7-65162.4139.800110.8L136 H137 N139 V154 W155 T208L136-E142 WeakPolarHBondContact CD1-O 3.46Å; H137-E142 HydrophobicContact CB-CB 3.91Å; H137-E142 WeakPolarHBondContact CB-O 3.36Å; H137-E142 IonicContact CD2-OE2 3.68Å; H137-E142 IonicContact CG-OE2 3.47Å; H137-E142 PolarHBondContact N-O 2.84Å; H137-E142 IonicContact ND1-OE2 3.9Å; N139-E142 PolarHBondContact ND2-OE2 3.02Å; N139-E142 PolarHBondContact OD1-N 3.1Å; E142-V154 HydrophobicContact CB-CG1 4.44Å; E142-W155 CarbonylContact C-O 3.55Å; E142-W155 WeakPolarHBondContact CA-O 3.23Å; E142-T208 VanDerWaalsContact OE1-CB 3.27Å; E142-T208 WeakPolarHBondContact OE1-CB 3.35Å; E142-T208 PolarHBondContact OE1-N 3.04Å; E142-T208 PolarHBondContact OE1-OG1 3.36Å; E142-T208 VanDerWaalsContact OE1-OG1 3.05Å; E142-T208 WeakPolarHBondContact OE2-CB 3.2Å; E142-T208 PolarHBondContact OE2-OG1 2.74Å
143L97.8Very high97.2Very high0 Ų016.8 Ų16.80%09%0.094CC..EExtended strand (participates in β ladder)trans-110.5121.6174-171.370.2000109.8Y101 A109 I111 V134 L136 V145 W155 L157Y101-L143 HydrophobicContact CD1-CD1 4.32Å; Y101-L143 HydrophobicContact CD2-CD1 3.6Å; Y101-L143 HydrophobicContact CE2-CD1 4.01Å; Y101-L143 HydrophobicContact CG-CD1 3.77Å; A109-L143 HydrophobicContact CB-CD2 4.43Å; I111-L143 HydrophobicContact CD1-CD2 4.3Å; V134-L143 HydrophobicContact CB-CD1 4.38Å; L136-L143 HydrophobicContact CB-CD1 4.26Å; L136-L143 HydrophobicContact CD1-CD1 4.23Å; L143-V145 HydrophobicContact CD2-CG2 4.14Å; L143-V145 HydrophobicContact CG-CG2 4.14Å; L143-W155 HydrophobicContact CB-CE3 4.19Å; L143-W155 HydrophobicContact CD2-CE3 3.88Å; L143-W155 HydrophobicContact CD2-CZ3 4.07Å; L143-W155 PolarHBondContact N-O 2.96Å; L143-W155 PolarHBondContact O-N 2.59Å; L143-L157 HydrophobicContact CB-CD2 4.27Å
144I98.3Very high97.1Very high2 Ų217.2 Ų17.21%0.0110%0.097CC..EExtended strand (participates in β ladder)trans-89.5128174.3-43.7-59000109.1V134 C135 I152 H153 V154 V176 I178 M185V134-I144 CarbonylContact C-O 3.55Å; V134-I144 VanDerWaalsContact CA-O 3.29Å; V134-I144 WeakPolarHBondContact CA-O 3.26Å; C135-I144 HydrophobicContact CB-CB 4.48Å; C135-I144 PolarHBondContact N-O 2.77Å; C135-I144 PolarHBondContact O-N 2.85Å; I144-I152 HydrophobicContact CG2-CG2 3.48Å; I144-I152 VanDerWaalsContact CG2-CG2 3.48Å; I144-H153 CarbonylContact C-O 3.52Å; I144-H153 WeakPolarHBondContact CA-O 3.31Å; I144-V154 HydrophobicContact CD1-CB 4.19Å; I144-V154 HydrophobicContact CD1-CG1 3.81Å; I144-V154 HydrophobicContact CD1-CG2 3.89Å; I144-V176 HydrophobicContact CB-CG1 4.39Å; I144-V176 HydrophobicContact CG2-CB 4.44Å; I144-V176 HydrophobicContact CG2-CG1 3.74Å; I144-I178 HydrophobicContact CD1-CD1 4.19Å; I144-I178 HydrophobicContact CG1-CD1 3.52Å; I144-M185 HydrophobicContact CG1-SD 4.4Å; I144-M185 HydrophobicContact CG2-SD 4Å
145V98.7Very high97Very high0 Ų016.9 Ų16.90%010%0.095CC..EExtended strand (participates in β ladder)trans-126.2120.2-177-175.10000109.3A109 F125 I131 V134 L143 I152 H153A109-V145 HydrophobicContact CB-CG1 4.42Å; A109-V145 HydrophobicContact CB-CG2 4.03Å; F125-V145 HydrophobicContact CD1-CG2 4.44Å; I131-V145 HydrophobicContact CB-CG1 4.25Å; I131-V145 HydrophobicContact CD1-CG1 3.65Å; I131-V145 HydrophobicContact CG1-CG1 3.7Å; I131-V145 HydrophobicContact CG2-CG1 3.53Å; V134-V145 HydrophobicContact CG1-CB 4.45Å; V134-V145 HydrophobicContact CG1-CG1 4.13Å; V134-V145 HydrophobicContact CG1-CG2 4.08Å; L143-V145 HydrophobicContact CD2-CG2 4.14Å; L143-V145 HydrophobicContact CG-CG2 4.14Å; V145-I152 CarbonylContact O-C 3.57Å; V145-I152 WeakPolarHBondContact O-CA 3.44Å; V145-H153 HydrophobicContact CB-CB 4.12Å; V145-H153 PolarHBondContact N-O 2.54Å; V145-H153 PolarHBondContact O-N 2.75Å
146G98.4Very high96.8Very high0 Ų017.9 Ų17.90%010%0.099CC..EExtended strand (participates in β ladder)trans-106.5128.4177.500000111.9N132 C133N132-G146 PolarHBondContact N-O 3.18Å; C133-G146 PolarHBondContact N-O 3.06Å; C133-G146 PolarHBondContact O-N 3.05Å
147D98.3Very high96.6Very high2 Ų218.6 Ų18.61%0.01110%0.103CC..EExtended strand (participates in β ladder)trans-112.7170.7-175.183.215.2000114.9A129 P130 S149 G150 V151 H153 V173A129-D147 HydrophobicContact CB-CB 4.25Å; P130-D147 WeakPolarHBondContact O-CA 3.27Å; D147-S149 VanDerWaalsContact C-N 3.28Å; D147-S149 VanDerWaalsContact CG-OG 3.26Å; D147-S149 PolarHBondContact O-N 2.81Å; D147-S149 WeakPolarHBondContact OD1-CA 3.34Å; D147-S149 WeakPolarHBondContact OD1-CB 3.38Å; D147-S149 PolarHBondContact OD1-N 3.47Å; D147-S149 PolarHBondContact OD1-OG 2.95Å; D147-S149 PolarHBondContact OD2-OG 3.28Å; D147-S149 VanDerWaalsContact OD2-OG 3.08Å; D147-G150 PolarHBondContact O-N 3.45Å; D147-G150 PolarHBondContact OD1-N 3.07Å; D147-V151 PolarHBondContact N-O 3.23Å; D147-V151 PolarHBondContact OD1-N 3.09Å; D147-H153 IonicContact OD2-NE2 3.94Å; D147-V173 PolarHBondContact O-N 2.86Å; D147-V173 VanDerWaalsContact O-N 3.09Å
148Q98Very high96.4Very high83 Ų8324.4 Ų24.439%0.38813%0.128SC..THydrogen-bonded Turntrans-71.7-16.2179.7-74.8-176.69.600114.6P130 N132 G150 S172P130-Q148 HydrophobicContact CB-CB 4.5Å; P130-Q148 HydrophobicContact CB-CG 4.07Å; P130-Q148 WeakPolarHBondContact O-CG 3.49Å; P130-Q148 PolarHBondContact O-N 3.28Å; N132-Q148 VanDerWaalsContact ND2-CG 3.31Å; N132-Q148 WeakPolarHBondContact ND2-CG 3.18Å; N132-Q148 VanDerWaalsContact OD1-CG 3.28Å; N132-Q148 WeakPolarHBondContact OD1-CG 3.42Å; N132-Q148 PolarHBondContact OD1-NE2 3.47Å; N132-Q148 VanDerWaalsContact OD1-NE2 3.11Å; Q148-G150 VanDerWaalsContact C-N 3.25Å; Q148-S172 VanDerWaalsContact O-CA 3.3Å; Q148-S172 WeakPolarHBondContact O-CA 3.45Å; Q148-S172 WeakPolarHBondContact O-CB 3.03Å
149S97.5Very high96.2Very high49 Ų4926.9 Ų26.934%0.34314%0.143SC..THydrogen-bonded Turntrans-80.9-10.9174.774.30000112.7D147 V151 E170D147-S149 VanDerWaalsContact C-N 3.28Å; D147-S149 VanDerWaalsContact CG-OG 3.26Å; D147-S149 PolarHBondContact O-N 2.81Å; D147-S149 WeakPolarHBondContact OD1-CA 3.34Å; D147-S149 WeakPolarHBondContact OD1-CB 3.38Å; D147-S149 PolarHBondContact OD1-N 3.47Å; D147-S149 PolarHBondContact OD1-OG 2.95Å; D147-S149 PolarHBondContact OD2-OG 3.28Å; D147-S149 VanDerWaalsContact OD2-OG 3.08Å; S149-V151 VanDerWaalsContact OG-CG2 3.26Å; S149-V151 WeakPolarHBondContact OG-CG2 3.41Å; S149-E170 PolarHBondContact O-N 2.54Å
150G97.1Very high96.2Very high1 Ų129.1 Ų29.11%0.0116%0.155CC..SBendtrans96.68.4-178.700000113.5D147 Q148 P167 V171D147-G150 PolarHBondContact O-N 3.45Å; D147-G150 PolarHBondContact OD1-N 3.07Å; Q148-G150 VanDerWaalsContact C-N 3.25Å; G150-P167 VanDerWaalsContact O-CD 3.31Å; G150-P167 WeakPolarHBondContact O-CD 3.48Å; G150-V171 WeakPolarHBondContact CA-O 3.31Å
151V98.1Very high96.1Very high13 Ų1332.4 Ų32.48%0.07917%0.17CC..PPolyproline II helixtrans-87134.5179-173.70000109.2D147 S149 H153 Q164 I166D147-V151 PolarHBondContact N-O 3.23Å; D147-V151 PolarHBondContact OD1-N 3.09Å; S149-V151 VanDerWaalsContact OG-CG2 3.26Å; S149-V151 WeakPolarHBondContact OG-CG2 3.41Å; V151-H153 WeakPolarHBondContact CG1-NE2 3.43Å; V151-Q164 HydrophobicContact CG1-CB 4Å; V151-Q164 HydrophobicContact CG1-CG 4.15Å; V151-I166 HydrophobicContact CB-CG1 4.44Å; V151-I166 HydrophobicContact CG1-CG1 4.37Å; V151-I166 HydrophobicContact CG2-CD1 3.98Å; V151-I166 HydrophobicContact CG2-CG1 3.91Å
152I98.3Very high96.1Very high0 Ų033.6 Ų33.60%018%0.175CC..EExtended strand (participates in β ladder)trans-103.5121.8166-58.5176.5000106.9I144 V145 Q164 L165 P167 V173 V176 M185 A187 W197I144-I152 HydrophobicContact CG2-CG2 3.48Å; I144-I152 VanDerWaalsContact CG2-CG2 3.48Å; V145-I152 CarbonylContact O-C 3.57Å; V145-I152 WeakPolarHBondContact O-CA 3.44Å; I152-Q164 WeakPolarHBondContact O-CA 3.32Å; I152-L165 HydrophobicContact CB-CB 4.42Å; I152-L165 PolarHBondContact N-O 3.33Å; I152-L165 PolarHBondContact O-N 2.91Å; I152-P167 HydrophobicContact CD1-CG 3.7Å; I152-P167 HydrophobicContact CG1-CG 4.32Å; I152-V173 HydrophobicContact CG1-CG1 4.33Å; I152-V173 HydrophobicContact CG1-CG2 4.11Å; I152-V176 HydrophobicContact CD1-CG2 4.35Å; I152-V176 HydrophobicContact CG1-CG2 4.48Å; I152-M185 HydrophobicContact CD1-CE 4.27Å; I152-M185 HydrophobicContact CG2-CE 4.37Å; I152-A187 HydrophobicContact CD1-CB 3.57Å; I152-W197 HydrophobicContact CD1-CH2 3.7Å; I152-W197 HydrophobicContact CD1-CZ2 4.42Å; I152-W197 HydrophobicContact CD1-CZ3 4.19Å
153H98.1Very high96Very high8 Ų836.9 Ų36.94%0.03719%0.19CC..EExtended strand (participates in β ladder)trans-101.4133.8176-67.1-99.4000109.5F125 I144 V145 D147 V151 N162 E163 Q164F125-H153 HydrophobicContact CE1-CB 3.85Å; F125-H153 AromaticContact CE1-CG 3.92Å; F125-H153 AromaticContact CE1-ND1 3.87Å; F125-H153 HydrophobicContact CZ-CB 4.17Å; F125-H153 AromaticContact CZ-ND1 3.59Å; I144-H153 CarbonylContact C-O 3.52Å; I144-H153 WeakPolarHBondContact CA-O 3.31Å; V145-H153 HydrophobicContact CB-CB 4.12Å; V145-H153 PolarHBondContact N-O 2.54Å; V145-H153 PolarHBondContact O-N 2.75Å; D147-H153 IonicContact OD2-NE2 3.94Å; V151-H153 WeakPolarHBondContact CG1-NE2 3.43Å; H153-N162 VanDerWaalsContact CB-OD1 3.3Å; H153-N162 WeakPolarHBondContact CB-OD1 3.29Å; H153-N162 PolarHBondContact ND1-OD1 3.06Å; H153-N162 VanDerWaalsContact ND1-OD1 3.09Å; H153-E163 CarbonylContact C-O 3.6Å; H153-E163 WeakPolarHBondContact CA-O 3.24Å; H153-Q164 PolarHBondContact CE1-NE2 3.1Å; H153-Q164 VanDerWaalsContact CE1-NE2 3.29Å
154V96.8Very high95.9Very high10 Ų1042.7 Ų42.76%0.06122%0.217CC..EExtended strand (participates in β ladder)trans-108.3101.1170.6-174.70000106.7E142 I144 N162 E163 L210E142-V154 HydrophobicContact CB-CG1 4.44Å; I144-V154 HydrophobicContact CD1-CB 4.19Å; I144-V154 HydrophobicContact CD1-CG1 3.81Å; I144-V154 HydrophobicContact CD1-CG2 3.89Å; V154-N162 WeakPolarHBondContact O-CA 3.22Å; V154-E163 HydrophobicContact CB-CB 4.34Å; V154-E163 PolarHBondContact N-O 3.17Å; V154-E163 PolarHBondContact O-N 3.08Å; V154-L210 HydrophobicContact CG2-CD1 3.69Å
155W96.8Very high95.8Very high3 Ų344.7 Ų44.71%0.01123%0.227CC..EExtended strand (participates in β ladder)trans-98.6114.2-178.3176.634.4000110.5I111 R123 F125 E142 L143 L157 D160I111-W155 HydrophobicContact CD1-CH2 4.32Å; I111-W155 HydrophobicContact CD1-CZ3 3.93Å; I111-W155 HydrophobicContact CG1-CH2 3.66Å; I111-W155 HydrophobicContact CG1-CZ3 3.77Å; R123-W155 HydrophobicContact CB-CH2 4.07Å; R123-W155 HydrophobicContact CB-CZ2 4.42Å; F125-W155 HydrophobicContact CB-CD2 3.73Å; F125-W155 HydrophobicContact CB-CE3 3.62Å; F125-W155 HydrophobicContact CB-CG 4.42Å; F125-W155 HydrophobicContact CB-CH2 3.92Å; F125-W155 HydrophobicContact CB-CZ2 4.02Å; F125-W155 HydrophobicContact CB-CZ3 3.72Å; F125-W155 HydrophobicContact CD1-CB 4.48Å; F125-W155 HydrophobicContact CD1-CE3 4.49Å; F125-W155 HydrophobicContact CD2-CD2 4.23Å; F125-W155 HydrophobicContact CD2-CG 4.09Å; F125-W155 HydrophobicContact CG-CB 4.5Å; F125-W155 AromaticContact CG-CD2 3.91Å; F125-W155 HydrophobicContact CG-CD2 3.91Å; F125-W155 HydrophobicContact CG-CE3 4.1Å; F125-W155 HydrophobicContact CG-CG 4.09Å; E142-W155 CarbonylContact C-O 3.55Å; E142-W155 WeakPolarHBondContact CA-O 3.23Å; L143-W155 HydrophobicContact CB-CE3 4.19Å; L143-W155 HydrophobicContact CD2-CE3 3.88Å; L143-W155 HydrophobicContact CD2-CZ3 4.07Å; L143-W155 PolarHBondContact N-O 2.96Å; L143-W155 PolarHBondContact O-N 2.59Å; W155-L157 HydrophobicContact CD2-CD2 3.85Å; W155-L157 HydrophobicContact CE3-CD2 3.64Å; W155-L157 HydrophobicContact CH2-CD2 3.87Å; W155-L157 HydrophobicContact CZ2-CD2 4.05Å; W155-L157 HydrophobicContact CZ3-CD2 3.66Å; W155-L157 PolarHBondContact O-N 3.06Å; W155-D160 PolarHBondContact NE1-OD1 2.75Å
156D94Very high95.7Very high32 Ų3248.9 Ų48.917%0.17125%0.249CC..EExtended strand (participates in β ladder)trans-77.6114.8173.5179.2-7.3000110.1K158 T159 D160 H161D156-K158 PolarHBondContact O-N 3.37Å; D156-K158 WeakPolarHBondContact OD1-CA 3.27Å; D156-K158 WeakPolarHBondContact OD1-CB 3.44Å; D156-K158 PolarHBondContact OD1-N 3.26Å; D156-T159 WeakPolarHBondContact CB-OG1 3.15Å; D156-T159 PolarHBondContact OD1-N 3.13Å; D156-T159 WeakPolarHBondContact OD2-CB 3.48Å; D156-T159 VanDerWaalsContact OD2-CG2 3.27Å; D156-T159 WeakPolarHBondContact OD2-CG2 3.32Å; D156-T159 PolarHBondContact OD2-OG1 2.68Å; D156-D160 WeakPolarHBondContact O-CA 3.33Å; D156-D160 PolarHBondContact O-N 2.63Å; D156-H161 HydrophobicContact CB-CB 4.47Å; D156-H161 PolarHBondContact N-O 2.79Å
157L93.8Very high95.5Very high32 Ų3250.5 Ų50.517%0.16826%0.26CS..THydrogen-bonded Turntrans-71.3-18-178.8-57.7174.8000112.2I111 R123 L136 A141 L143 W155I111-L157 HydrophobicContact CD1-CD2 4.1Å; I111-L157 HydrophobicContact CG1-CD2 4.35Å; R123-L157 VanDerWaalsContact CZ-O 3.27Å; R123-L157 PolarHBondContact NH1-O 2.84Å; R123-L157 PolarHBondContact NH2-O 2.89Å; L136-L157 HydrophobicContact CD1-CD1 3.92Å; A141-L157 WeakPolarHBondContact O-CB 3.39Å; A141-L157 WeakPolarHBondContact O-CG 3.18Å; A141-L157 PolarHBondContact O-N 3.21Å; L143-L157 HydrophobicContact CB-CD2 4.27Å; W155-L157 HydrophobicContact CD2-CD2 3.85Å; W155-L157 HydrophobicContact CE3-CD2 3.64Å; W155-L157 HydrophobicContact CH2-CD2 3.87Å; W155-L157 HydrophobicContact CZ2-CD2 4.05Å; W155-L157 HydrophobicContact CZ3-CD2 3.66Å; W155-L157 PolarHBondContact O-N 3.06Å
158K91.7Very high95.3Very high127 Ų12752.7 Ų52.755%0.55227%0.27SS*.THydrogen-bonded Turntrans-84.1-46.1176.2-61.7175.8-177.9171.70111.7A141 D156 G204 D205A141-K158 HydrophobicContact CB-CD 4.48Å; D156-K158 PolarHBondContact O-N 3.37Å; D156-K158 WeakPolarHBondContact OD1-CA 3.27Å; D156-K158 WeakPolarHBondContact OD1-CB 3.44Å; D156-K158 PolarHBondContact OD1-N 3.26Å; K158-G204 PolarHBondContact NZ-O 2.89Å; K158-G204 VanDerWaalsContact NZ-O 3.09Å; K158-D205 IonicContact NZ-OD1 3.51Å
159T91.4Very high95Very high90 Ų9053.5 Ų53.555%0.55228%0.282SS*.THydrogen-bonded Turntrans-101.6-10-170.165.80000114.5D156 H161D156-T159 WeakPolarHBondContact CB-OG1 3.15Å; D156-T159 PolarHBondContact OD1-N 3.13Å; D156-T159 WeakPolarHBondContact OD2-CB 3.48Å; D156-T159 VanDerWaalsContact OD2-CG2 3.27Å; D156-T159 WeakPolarHBondContact OD2-CG2 3.32Å; D156-T159 PolarHBondContact OD2-OG1 2.68Å; T159-H161 PolarHBondContact O-N 3.37Å; T159-H161 VanDerWaalsContact OG1-CB 3.28Å; T159-H161 WeakPolarHBondContact OG1-CB 3.4Å; T159-H161 PolarHBondContact OG1-N 3.44Å
160D92.1Very high94.8Very high100 Ų10060 Ų6054%0.53531%0.307SS..  trans59.615.3-168.3-82.6-48.5000113.9R123 W155 D156R123-D160 IonicContact CZ-OD1 3.94Å; R123-D160 IonicContact CZ-OD2 2.91Å; R123-D160 IonicContact NE-OD1 3.69Å; R123-D160 IonicContact NH2-OD1 3.62Å; R123-D160 PolarHBondContact NH2-OD1 3.5Å; R123-D160 IonicContact NH2-OD2 2.72Å; R123-D160 PolarHBondContact NH2-OD2 3.2Å; W155-D160 PolarHBondContact NE1-OD1 2.75Å; D156-D160 WeakPolarHBondContact O-CA 3.33Å; D156-D160 PolarHBondContact O-N 2.63Å
161H92.6Very high94.8Very high105 Ų10561.1 Ų61.149%0.48631%0.313SS..  trans-72142.4172.1-164.468.1000110.6D156 T159D156-H161 HydrophobicContact CB-CB 4.47Å; D156-H161 PolarHBondContact N-O 2.79Å; T159-H161 PolarHBondContact O-N 3.37Å; T159-H161 VanDerWaalsContact OG1-CB 3.28Å; T159-H161 WeakPolarHBondContact OG1-CB 3.4Å; T159-H161 PolarHBondContact OG1-N 3.44Å
162N94.5Very high94.8Very high38 Ų3861.4 Ų61.420%0.20332%0.316CS..EExtended strand (participates in β ladder)trans-128.9120.6176.216275.8000110.1F125 H153 V154 Q164F125-N162 HydrophobicContact CE2-CB 3.69Å; F125-N162 HydrophobicContact CZ-CB 3.9Å; F125-N162 VanDerWaalsContact CZ-CG 3.44Å; F125-N162 WeakPolarHBondContact CZ-OD1 3.34Å; H153-N162 VanDerWaalsContact CB-OD1 3.3Å; H153-N162 WeakPolarHBondContact CB-OD1 3.29Å; H153-N162 PolarHBondContact ND1-OD1 3.06Å; H153-N162 VanDerWaalsContact ND1-OD1 3.09Å; V154-N162 WeakPolarHBondContact O-CA 3.22Å; N162-Q164 WeakPolarHBondContact ND2-CG 3.43Å; N162-Q164 PolarHBondContact ND2-NE2 3.29Å
163E94.3Very high94.8Very high80 Ų8061.6 Ų61.637%0.37432%0.318SS..EExtended strand (participates in β ladder)trans-98.1145.1168.2-60.2-165.3166.800110.5H153 V154H153-E163 CarbonylContact C-O 3.6Å; H153-E163 WeakPolarHBondContact CA-O 3.24Å; V154-E163 HydrophobicContact CB-CB 4.34Å; V154-E163 PolarHBondContact N-O 3.17Å; V154-E163 PolarHBondContact O-N 3.08Å
164Q95.4Very high94.8Very high122 Ų12262.6 Ų62.657%0.5732%0.323SS*.EExtended strand (participates in β ladder)trans-118.8137.2-179.8-64.1-176.92.200110.6V151 I152 H153 N162V151-Q164 HydrophobicContact CG1-CB 4Å; V151-Q164 HydrophobicContact CG1-CG 4.15Å; I152-Q164 WeakPolarHBondContact O-CA 3.32Å; H153-Q164 PolarHBondContact CE1-NE2 3.1Å; H153-Q164 VanDerWaalsContact CE1-NE2 3.29Å; N162-Q164 WeakPolarHBondContact ND2-CG 3.43Å; N162-Q164 PolarHBondContact ND2-NE2 3.29Å
165L95.7Very high94.9Very high43 Ų4362.1 Ų62.123%0.22532%0.32CS..EExtended strand (participates in β ladder)trans-132.2131.4177.7174.567.3000109.3I152 M185 W197 L210I152-L165 HydrophobicContact CB-CB 4.42Å; I152-L165 PolarHBondContact N-O 3.33Å; I152-L165 PolarHBondContact O-N 2.91Å; L165-M185 HydrophobicContact CD2-CE 4.4Å; L165-W197 HydrophobicContact CD2-CD2 4.36Å; L165-W197 HydrophobicContact CD2-CZ2 3.79Å; L165-L210 HydrophobicContact CD2-CB 4.34Å; L165-L210 HydrophobicContact CD2-CD1 3.78Å
166I97Very high95Very high89 Ų8962.3 Ų62.346%0.45632%0.322SS..  trans-119103.4178.5-55.8178.3000108V151 P169V151-I166 HydrophobicContact CB-CG1 4.44Å; V151-I166 HydrophobicContact CG1-CG1 4.37Å; V151-I166 HydrophobicContact CG2-CD1 3.98Å; V151-I166 HydrophobicContact CG2-CG1 3.91Å; I166-P169 HydrophobicContact CG2-CB 4.47Å; I166-P169 HydrophobicContact CG2-CG 4.25Å
167P94.2Very high95.2Very high34 Ų3462.3 Ų62.322%0.22132%0.321CS..SBendtrans-68.7-40.4179.4-15.428.7000112G150 I152 Y195 W197G150-P167 VanDerWaalsContact O-CD 3.31Å; G150-P167 WeakPolarHBondContact O-CD 3.48Å; I152-P167 HydrophobicContact CD1-CG 3.7Å; I152-P167 HydrophobicContact CG1-CG 4.32Å; P167-Y195 HydrophobicContact CB-CD1 3.94Å; P167-Y195 HydrophobicContact CB-CD2 3.85Å; P167-Y195 HydrophobicContact CB-CE1 4.13Å; P167-Y195 HydrophobicContact CB-CE2 4.06Å; P167-Y195 HydrophobicContact CB-CG 3.8Å; P167-W197 HydrophobicContact CB-CH2 4.09Å; P167-W197 HydrophobicContact CB-CZ2 3.87Å; P167-W197 HydrophobicContact CG-CH2 3.64Å; P167-W197 HydrophobicContact CG-CZ2 3.65Å
168E93.6Very high95.4Very high48 Ų4861.1 Ų61.122%0.22431%0.314CS..SBendtrans-150.1116.7-178.4-171.7168.8-166.700108.1V171 N189 N193 Y195 K215E168-V171 HydrophobicContact CG-CB 4.32Å; E168-V171 HydrophobicContact CG-CG2 3.88Å; E168-N189 PolarHBondContact OE2-ND2 3.41Å; E168-N193 PolarHBondContact OE2-ND2 3.08Å; E168-Y195 HydrophobicContact CB-CE2 4.42Å; E168-Y195 WeakPolarHBondContact CB-OH 3.3Å; E168-Y195 PolarHBondContact OE2-OH 2.81Å; E168-K215 IonicContact OE2-NZ 3.74Å
169P92.4Very high95.7Very high99 Ų9955 Ų5564%0.64329%0.288SS*.THydrogen-bonded Turntrans-60.8145-178.6-23.833.6000112.5I166 V171I166-P169 HydrophobicContact CG2-CB 4.47Å; I166-P169 HydrophobicContact CG2-CG 4.25Å; P169-V171 PolarHBondContact O-N 2.56Å; P169-V171 VanDerWaalsContact O-N 3.12Å
170E92.8Very high95.8Very high186 Ų18654.1 Ų54.187%0.86928%0.284SS*.THydrogen-bonded Turntrans61.914.8173.2-52.9-172170.500115.5S149S149-E170 PolarHBondContact O-N 2.54Å
171V97.3Very high96Very high24 Ų2454.7 Ų54.715%0.14529%0.286CS..  trans-117111.2174.6-173.50000110.1G150 E168 P169 V173 N189 S191G150-V171 WeakPolarHBondContact CA-O 3.31Å; E168-V171 HydrophobicContact CG-CB 4.32Å; E168-V171 HydrophobicContact CG-CG2 3.88Å; P169-V171 PolarHBondContact O-N 2.56Å; P169-V171 VanDerWaalsContact O-N 3.12Å; V171-V173 PolarHBondContact O-N 3.02Å; V171-N189 HydrophobicContact CG1-CB 3.9Å; V171-N189 WeakPolarHBondContact CG1-ND2 3.37Å; V171-S191 VanDerWaalsContact CG1-OG 3.28Å; V171-S191 WeakPolarHBondContact CG1-OG 3.44Å
172S98.1Very high96.1Very high20 Ų2051 Ų5114%0.1428%0.275CS..  trans-46.8125.5177.7173.20000113.2N132 Q148 N174 N189 S190N132-S172 PolarHBondContact ND2-OG 3.16Å; Q148-S172 VanDerWaalsContact O-CA 3.3Å; Q148-S172 WeakPolarHBondContact O-CA 3.45Å; Q148-S172 WeakPolarHBondContact O-CB 3.03Å; S172-N174 PolarHBondContact O-OD1 2.95Å; S172-N174 PolarHBondContact OG-OD1 3.24Å; S172-N174 VanDerWaalsContact OG-OD1 3.05Å; S172-N189 CarbonylContact O-C 3.51Å; S172-N189 VanDerWaalsContact O-CA 3.25Å; S172-N189 WeakPolarHBondContact O-CA 3.33Å; S172-N189 VanDerWaalsContact O-CB 3.32Å; S172-N189 WeakPolarHBondContact O-CB 3.49Å; S172-S190 PolarHBondContact O-N 3.15Å
173V98.4Very high96.1Very high4 Ų451.7 Ų51.72%0.02428%0.282CS..EExtended strand (participates in β ladder)trans-82.9119.5169.9171.90000107.9N132 D147 I152 V171 V176 A187N132-V173 WeakPolarHBondContact CB-O 3.27Å; N132-V173 PolarHBondContact ND2-O 3.11Å; D147-V173 PolarHBondContact O-N 2.86Å; D147-V173 VanDerWaalsContact O-N 3.09Å; I152-V173 HydrophobicContact CG1-CG1 4.33Å; I152-V173 HydrophobicContact CG1-CG2 4.11Å; V171-V173 PolarHBondContact O-N 3.02Å; V173-V176 HydrophobicContact CG1-CG2 3.72Å; V173-A187 HydrophobicContact CG1-CB 4.32Å
174N98.4Very high96.3Very high28 Ų2849.8 Ų49.815%0.1527%0.272CS..EExtended strand (participates in β ladder)trans-95.4-32-171.8-66-15.9000112.5S172 V188 S190 S223S172-N174 PolarHBondContact O-OD1 2.95Å; S172-N174 PolarHBondContact OG-OD1 3.24Å; S172-N174 VanDerWaalsContact OG-OD1 3.05Å; N174-V188 PolarHBondContact N-O 2.83Å; N174-S190 PolarHBondContact ND2-N 3.38Å; N174-S190 PolarHBondContact ND2-OG 2.87Å; N174-S190 PolarHBondContact OD1-OG 2.9Å; N174-S190 VanDerWaalsContact OD1-OG 3.07Å; N174-S223 WeakPolarHBondContact CB-O 3.22Å; N174-S223 PolarHBondContact ND2-O 3.21Å
175S98.6Very high96.4Very high1 Ų144 Ų441%0.00725%0.245CC..EExtended strand (participates in β ladder)trans-153.5145.4178.7-1800000110.5C133 A187 V188 C226C133-S175 VanDerWaalsContact SG-CA 3.52Å; S175-A187 WeakPolarHBondContact O-CA 3.4Å; S175-V188 PolarHBondContact N-O 3.46Å; S175-V188 PolarHBondContact O-N 2.99Å; S175-C226 PolarHBondContact OG-N 3.12Å; S175-C226 PolarHBondContact OG-O 3.18Å
176V98.6Very high96.5Very high7 Ų741.9 Ų41.94%0.04223%0.234CC..EExtended strand (participates in β ladder)trans-129.4143.5171.1-178.40000108.4C133 I144 I152 V173 M185 A186 A187C133-V176 PolarHBondContact SG-N 2.9Å; C133-V176 VanDerWaalsContact SG-N 3.38Å; I144-V176 HydrophobicContact CB-CG1 4.39Å; I144-V176 HydrophobicContact CG2-CB 4.44Å; I144-V176 HydrophobicContact CG2-CG1 3.74Å; I152-V176 HydrophobicContact CD1-CG2 4.35Å; I152-V176 HydrophobicContact CG1-CG2 4.48Å; V173-V176 HydrophobicContact CG1-CG2 3.72Å; V176-M185 HydrophobicContact CG1-CG 3.84Å; V176-M185 HydrophobicContact CG1-SD 3.95Å; V176-A186 CarbonylContact C-O 3.53Å; V176-A186 VanDerWaalsContact CA-O 3.3Å; V176-A186 WeakPolarHBondContact CA-O 3.41Å; V176-A187 HydrophobicContact CG2-CB 3.83Å
177H98.7Very high96.6Very high31 Ų3137.7 Ų37.714%0.14421%0.212CC..EExtended strand (participates in β ladder)trans-145.3144.6171.7-156.6-109.6000110.9A186 K227 F228H177-A186 PolarHBondContact N-O 3.01Å; H177-A186 PolarHBondContact O-N 2.93Å; H177-K227 HydrophobicContact CB-CD 4.44Å; H177-K227 WeakPolarHBondContact CD2-CD 3.19Å; H177-K227 PolarHBondContact CD2-NZ 2.99Å; H177-K227 VanDerWaalsContact NE2-CD 3.31Å; H177-K227 WeakPolarHBondContact NE2-CD 3.22Å; H177-K227 PolarHBondContact NE2-NZ 3.48Å; H177-F228 HydrophobicContact CB-CD2 4.32Å; H177-F228 AromaticContact ND1-CD2 3.86Å; H177-F228 PolarHBondContact ND1-N 3.24Å; H177-F228 VanDerWaalsContact ND1-N 3.18Å; H177-F228 WeakPolarHBondContact O-CE2 3.31Å
178I98.3Very high96.8Very high7 Ų736 Ų364%0.03620%0.202CC..EExtended strand (participates in β ladder)trans-108.7143.2169.2-64.2163.4000107.6H137 P138 I144 Y184 M185 L199H137-I178 HydrophobicContact CB-CD1 3.95Å; P138-I178 HydrophobicContact CG-CG2 3.91Å; I144-I178 HydrophobicContact CD1-CD1 4.19Å; I144-I178 HydrophobicContact CG1-CD1 3.52Å; I178-Y184 WeakPolarHBondContact CA-O 3.5Å; I178-M185 HydrophobicContact CG1-CB 4.03Å; I178-M185 HydrophobicContact CG1-CG 3.82Å; I178-L199 HydrophobicContact CB-CD1 4.44Å; I178-L199 HydrophobicContact CG1-CD1 4.23Å; I178-L199 HydrophobicContact CG2-CD1 3.44Å; I178-L199 VanDerWaalsContact CG2-CD1 3.44Å
179D97.4Very high97Very high0 Ų034 Ų340%019%0.192CC..  trans-75.9154.6175.575.3-50.9000111.6P138 D181 A182 S183 Y184 F228 S232P138-D179 WeakPolarHBondContact CG-O 3.22Å; D179-D181 VanDerWaalsContact C-N 3.26Å; D179-D181 PolarHBondContact O-N 3.2Å; D179-A182 PolarHBondContact O-N 3.08Å; D179-A182 PolarHBondContact OD1-N 3.21Å; D179-S183 PolarHBondContact OD1-N 3.46Å; D179-S183 WeakPolarHBondContact OD2-CB 3.47Å; D179-S183 PolarHBondContact OD2-N 2.95Å; D179-Y184 PolarHBondContact N-O 3.34Å; D179-Y184 VanDerWaalsContact N-O 3.11Å; D179-Y184 PolarHBondContact OD1-N 3.09Å; D179-F228 HydrophobicContact CB-CB 3.73Å; D179-F228 HydrophobicContact CB-CD1 4.01Å; D179-F228 HydrophobicContact CB-CD2 3.82Å; D179-F228 HydrophobicContact CB-CE2 4.39Å; D179-F228 HydrophobicContact CB-CG 3.59Å; D179-S232 VanDerWaalsContact CB-OG 3.31Å; D179-S232 WeakPolarHBondContact CB-OG 3.38Å; D179-S232 VanDerWaalsContact OD2-CB 3.27Å; D179-S232 WeakPolarHBondContact OD2-CB 3.34Å; D179-S232 PolarHBondContact OD2-OG 2.99Å
180P94.6Very high97.3Very high71 Ų7130.8 Ų30.846%0.46117%0.172SC..THydrogen-bonded Turntrans-59.4-33.4-177.3-27.537.5000114.5A182P180-A182 PolarHBondContact O-N 3.21Å
181D94.5Very high97.5Very high111 Ų11124.6 Ų24.659%0.59415%0.15SC*.THydrogen-bonded Turntrans-73.3-0.8176.3-69.4-16.2000113.4D179 S183 S232D179-D181 VanDerWaalsContact C-N 3.26Å; D179-D181 PolarHBondContact O-N 3.2Å; D181-S183 PolarHBondContact O-N 3.29Å; D181-S183 VanDerWaalsContact O-N 3.14Å; D181-S232 PolarHBondContact N-OG 3.13Å
182A94.9Very high97.5Very high29 Ų2923.5 Ų23.524%0.2414%0.143CC..SBendtrans49.836.4-174.800000112.8P138 D179 P180 L199P138-A182 HydrophobicContact CB-CB 4.35Å; P138-A182 HydrophobicContact CG-CB 4.09Å; D179-A182 PolarHBondContact O-N 3.08Å; D179-A182 PolarHBondContact OD1-N 3.21Å; P180-A182 PolarHBondContact O-N 3.21Å; A182-L199 VanDerWaalsContact O-CB 3.31Å; A182-L199 WeakPolarHBondContact O-CB 3.23Å
183S95.1Very high97.5Very high51 Ų5123.6 Ų23.636%0.35714%0.142SC..  trans-89.1-34.5178.3-660000112D179 D181 L199D179-S183 PolarHBondContact OD1-N 3.46Å; D179-S183 WeakPolarHBondContact OD2-CB 3.47Å; D179-S183 PolarHBondContact OD2-N 2.95Å; D181-S183 PolarHBondContact O-N 3.29Å; D181-S183 VanDerWaalsContact O-N 3.14Å; S183-L199 PolarHBondContact O-N 2.91Å
184Y97.5Very high97.5Very high40 Ų4023.4 Ų23.416%0.15714%0.14CC..EExtended strand (participates in β ladder)trans-138138.5-171.2-60.9-65.2000112.8I178 D179 V196 W197 N198 K213 F252I178-Y184 WeakPolarHBondContact CA-O 3.5Å; D179-Y184 PolarHBondContact N-O 3.34Å; D179-Y184 VanDerWaalsContact N-O 3.11Å; D179-Y184 PolarHBondContact OD1-N 3.09Å; Y184-V196 HydrophobicContact CD1-CG1 4.07Å; Y184-V196 HydrophobicContact CG-CG1 4.49Å; Y184-W197 WeakPolarHBondContact CA-O 3.36Å; Y184-N198 VanDerWaalsContact CE1-OD1 3.28Å; Y184-N198 WeakPolarHBondContact CE1-OD1 3.43Å; Y184-K213 HydrophobicContact CD1-CD 4.28Å; Y184-K213 HydrophobicContact CE1-CD 3.67Å; Y184-K213 PolarHBondContact OH-NZ 3.44Å; Y184-F252 HydrophobicContact CD1-CZ 4.13Å; Y184-F252 HydrophobicContact CE1-CE2 4.42Å; Y184-F252 HydrophobicContact CE1-CZ 4.17Å; Y184-F252 HydrophobicContact CG-CZ 4.39Å
185M98.3Very high97.5Very high0 Ų023.1 Ų23.10%014%0.137CC..EExtended strand (participates in β ladder)trans-108.2137.3161.2-173.3-177.58000109I144 I152 L165 V176 I178 V196 W197 L199 L210I144-M185 HydrophobicContact CG1-SD 4.4Å; I144-M185 HydrophobicContact CG2-SD 4Å; I152-M185 HydrophobicContact CD1-CE 4.27Å; I152-M185 HydrophobicContact CG2-CE 4.37Å; L165-M185 HydrophobicContact CD2-CE 4.4Å; V176-M185 HydrophobicContact CG1-CG 3.84Å; V176-M185 HydrophobicContact CG1-SD 3.95Å; I178-M185 HydrophobicContact CG1-CB 4.03Å; I178-M185 HydrophobicContact CG1-CG 3.82Å; M185-V196 CarbonylContact O-C 3.48Å; M185-V196 VanDerWaalsContact O-CA 3.29Å; M185-V196 WeakPolarHBondContact O-CA 3.38Å; M185-V196 WeakPolarHBondContact O-CG1 3.42Å; M185-W197 HydrophobicContact CB-CE3 4.4Å; M185-W197 HydrophobicContact CE-CD2 3.72Å; M185-W197 HydrophobicContact CE-CE3 3.27Å; M185-W197 HydrophobicContact CE-CG 4.31Å; M185-W197 HydrophobicContact CE-CH2 4.24Å; M185-W197 HydrophobicContact CE-CZ3 3.57Å; M185-W197 HydrophobicContact CG-CE3 4.43Å; M185-W197 PolarHBondContact N-O 3.14Å; M185-W197 PolarHBondContact O-N 2.9Å; M185-L199 HydrophobicContact CB-CD1 4.31Å; M185-L199 HydrophobicContact CB-CD2 4.19Å; M185-L199 HydrophobicContact CB-CG 4.27Å; M185-L210 HydrophobicContact CB-CD2 4.15Å; M185-L210 HydrophobicContact CE-CD1 3.82Å; M185-L210 HydrophobicContact CE-CD2 3.63Å; M185-L210 HydrophobicContact CE-CG 4.37Å; M185-L210 HydrophobicContact SD-CD1 4.3Å; M185-L210 HydrophobicContact SD-CD2 3.76Å
186A98.7Very high97.5Very high0 Ų023.1 Ų23.10%014%0.138CC..EExtended strand (participates in β ladder)trans-122139172.400000110.4V176 H177 Y195 V196 F228 L235V176-A186 CarbonylContact C-O 3.53Å; V176-A186 VanDerWaalsContact CA-O 3.3Å; V176-A186 WeakPolarHBondContact CA-O 3.41Å; H177-A186 PolarHBondContact N-O 3.01Å; H177-A186 PolarHBondContact O-N 2.93Å; A186-Y195 CarbonylContact C-O 3.59Å; A186-Y195 VanDerWaalsContact CA-O 3.27Å; A186-Y195 WeakPolarHBondContact CA-O 3.38Å; A186-V196 HydrophobicContact CB-CG2 4.42Å; A186-F228 HydrophobicContact CB-CD2 4.5Å; A186-F228 HydrophobicContact CB-CE2 3.5Å; A186-F228 VanDerWaalsContact CB-CE2 3.5Å; A186-F228 HydrophobicContact CB-CZ 3.6Å; A186-L235 HydrophobicContact CB-CD1 3.85Å; A186-L235 HydrophobicContact CB-CD2 3.97Å
187A98.7Very high97.5Very high0 Ų023.1 Ų23.10%014%0.137CC..EExtended strand (participates in β ladder)trans-131.6137.7172.900000110.2I152 V173 S175 V176 C194 Y195 W197I152-A187 HydrophobicContact CD1-CB 3.57Å; V173-A187 HydrophobicContact CG1-CB 4.32Å; S175-A187 WeakPolarHBondContact O-CA 3.4Å; V176-A187 HydrophobicContact CG2-CB 3.83Å; A187-C194 CarbonylContact O-C 3.56Å; A187-C194 WeakPolarHBondContact O-CA 3.43Å; A187-Y195 PolarHBondContact N-O 2.72Å; A187-Y195 PolarHBondContact O-N 2.88Å; A187-W197 HydrophobicContact CB-CH2 3.75Å; A187-W197 HydrophobicContact CB-CZ3 3.51Å
188V98.6Very high97.4Very high0 Ų023.9 Ų23.90%014%0.142CC..EExtended strand (participates in β ladder)trans-117145.1176.3-68.30000111.3N174 S175 N193 C194 S223 C226 T237N174-V188 PolarHBondContact N-O 2.83Å; S175-V188 PolarHBondContact N-O 3.46Å; S175-V188 PolarHBondContact O-N 2.99Å; V188-N193 WeakPolarHBondContact CA-O 3.34Å; V188-C194 HydrophobicContact CG1-CB 3.73Å; V188-S223 WeakPolarHBondContact CB-OG 3.27Å; V188-S223 WeakPolarHBondContact CG1-OG 3.44Å; V188-C226 HydrophobicContact CB-CB 4.49Å; V188-C226 HydrophobicContact CG1-CB 3.68Å; V188-C226 HydrophobicContact CG2-CB 4.03Å; V188-T237 HydrophobicContact CG1-CG2 4.06Å
189N98.1Very high97.2Very high4 Ų424.6 Ų24.62%0.02115%0.145CC..EExtended strand (participates in β ladder)trans-123.5173.7-175.379.32.2000113.6E168 V171 S172 S191 G192 N193 S223E168-N189 PolarHBondContact OE2-ND2 3.41Å; V171-N189 HydrophobicContact CG1-CB 3.9Å; V171-N189 WeakPolarHBondContact CG1-ND2 3.37Å; S172-N189 CarbonylContact O-C 3.51Å; S172-N189 VanDerWaalsContact O-CA 3.25Å; S172-N189 WeakPolarHBondContact O-CA 3.33Å; S172-N189 VanDerWaalsContact O-CB 3.32Å; S172-N189 WeakPolarHBondContact O-CB 3.49Å; N189-S191 PolarHBondContact O-N 2.71Å; N189-S191 WeakPolarHBondContact OD1-CB 3.47Å; N189-S191 PolarHBondContact OD1-N 2.93Å; N189-S191 VanDerWaalsContact OD1-N 3.13Å; N189-G192 PolarHBondContact O-N 2.77Å; N189-G192 PolarHBondContact OD1-N 2.93Å; N189-N193 PolarHBondContact N-O 2.91Å; N189-N193 VanDerWaalsContact N-O 3.08Å; N189-N193 WeakPolarHBondContact OD1-CB 3.32Å; N189-N193 PolarHBondContact OD1-N 3.25Å; N189-N193 VanDerWaalsContact OD1-N 3.09Å; N189-N193 PolarHBondContact OD1-O 3.49Å; N189-S223 PolarHBondContact O-N 2.79Å
190S97.6Very high96.6Very high32 Ų3226.4 Ų26.422%0.22416%0.16CC..THydrogen-bonded Turntrans-66.6-18.2-178.6-75.30000114.7S172 N174 G192 Y222S172-S190 PolarHBondContact O-N 3.15Å; N174-S190 PolarHBondContact ND2-N 3.38Å; N174-S190 PolarHBondContact ND2-OG 2.87Å; N174-S190 PolarHBondContact OD1-OG 2.9Å; N174-S190 VanDerWaalsContact OD1-OG 3.07Å; S190-G192 PolarHBondContact O-N 3.38Å; S190-Y222 WeakPolarHBondContact O-CA 3.46Å; S190-Y222 WeakPolarHBondContact O-CD1 3.35Å
191S97.3Very high95.7Very high57 Ų5725.2 Ų25.240%0.39916%0.162SC..THydrogen-bonded Turntrans-79.5-6.1172.7-63.30000113.4V171 N189V171-S191 VanDerWaalsContact CG1-OG 3.28Å; V171-S191 WeakPolarHBondContact CG1-OG 3.44Å; N189-S191 PolarHBondContact O-N 2.71Å; N189-S191 WeakPolarHBondContact OD1-CB 3.47Å; N189-S191 PolarHBondContact OD1-N 2.93Å; N189-S191 VanDerWaalsContact OD1-N 3.13Å
192G96.9Very high94.3Very high0 Ų020.1 Ų20.10%014%0.135CC..SBendtrans86.18.8-177.500000114.2N189 S190 A218 H219 R221N189-G192 PolarHBondContact O-N 2.77Å; N189-G192 PolarHBondContact OD1-N 2.93Å; S190-G192 PolarHBondContact O-N 3.38Å; G192-A218 PolarHBondContact O-N 3.46Å; G192-H219 PolarHBondContact O-N 2.89Å; G192-R221 VanDerWaalsContact CA-O 3.23Å; G192-R221 WeakPolarHBondContact CA-O 3.4Å
193N98.2Very high92.8Very high22 Ų2226.9 Ų26.912%0.11816%0.164CC..  trans-83143.3175.5-63.6-42.9000110.2E168 V188 N189 Y195 K215E168-N193 PolarHBondContact OE2-ND2 3.08Å; V188-N193 WeakPolarHBondContact CA-O 3.34Å; N189-N193 PolarHBondContact N-O 2.91Å; N189-N193 VanDerWaalsContact N-O 3.08Å; N189-N193 WeakPolarHBondContact OD1-CB 3.32Å; N189-N193 PolarHBondContact OD1-N 3.25Å; N189-N193 VanDerWaalsContact OD1-N 3.09Å; N189-N193 PolarHBondContact OD1-O 3.49Å; N193-Y195 HydrophobicContact CB-CD2 4.37Å; N193-Y195 HydrophobicContact CB-CE2 3.67Å; N193-K215 VanDerWaalsContact CG-CE 3.45Å; N193-K215 WeakPolarHBondContact ND2-CE 3.43Å; N193-K215 PolarHBondContact ND2-NZ 3.04Å
194C98.5Very high91.6Very high0 Ų027.2 Ų27.20%018%0.176CC..EExtended strand (participates in β ladder)trans-113.4122.7167.1-174.30000108.9A187 V188 I216 A218 T237A187-C194 CarbonylContact O-C 3.56Å; A187-C194 WeakPolarHBondContact O-CA 3.43Å; V188-C194 HydrophobicContact CG1-CB 3.73Å; C194-I216 HydrophobicContact CB-CB 4.21Å; C194-I216 PolarHBondContact N-O 3.26Å; C194-I216 PolarHBondContact O-N 3.09Å; C194-A218 HydrophobicContact CB-CB 4.08Å; C194-T237 HydrophobicContact CB-CG2 4.39Å
195Y98.6Very high90Very high22 Ų2232.7 Ų32.79%0.08621%0.207CC..EExtended strand (participates in β ladder)trans-102.2139.2175.8-65-89.5000108.9P167 E168 A186 A187 N193 W197 K215P167-Y195 HydrophobicContact CB-CD1 3.94Å; P167-Y195 HydrophobicContact CB-CD2 3.85Å; P167-Y195 HydrophobicContact CB-CE1 4.13Å; P167-Y195 HydrophobicContact CB-CE2 4.06Å; P167-Y195 HydrophobicContact CB-CG 3.8Å; E168-Y195 HydrophobicContact CB-CE2 4.42Å; E168-Y195 WeakPolarHBondContact CB-OH 3.3Å; E168-Y195 PolarHBondContact OE2-OH 2.81Å; A186-Y195 CarbonylContact C-O 3.59Å; A186-Y195 VanDerWaalsContact CA-O 3.27Å; A186-Y195 WeakPolarHBondContact CA-O 3.38Å; A187-Y195 PolarHBondContact N-O 2.72Å; A187-Y195 PolarHBondContact O-N 2.88Å; N193-Y195 HydrophobicContact CB-CD2 4.37Å; N193-Y195 HydrophobicContact CB-CE2 3.67Å; Y195-W197 HydrophobicContact CG-CH2 4.15Å; Y195-W197 HydrophobicContact CG-CZ2 4.43Å; Y195-W197 WeakPolarHBondContact O-CZ3 3.37Å; Y195-K215 HydrophobicContact CD1-CB 4.16Å; Y195-K215 HydrophobicContact CD1-CD 4.49Å; Y195-K215 HydrophobicContact CD1-CG 4.12Å; Y195-K215 HydrophobicContact CE1-CB 4.11Å; Y195-K215 HydrophobicContact CE1-CD 3.63Å; Y195-K215 HydrophobicContact CE1-CG 3.72Å; Y195-K215 VanDerWaalsContact OH-CE 3.25Å; Y195-K215 WeakPolarHBondContact OH-CE 3.48Å; Y195-K215 PolarHBondContact OH-NZ 3.19Å
196V98.5Very high88.6Confident2 Ų239.4 Ų39.41%0.01224%0.239CC..EExtended strand (participates in β ladder)trans-128.2135.7178.5-173.10000110.1Y184 M185 A186 K213 T214 I216 L235 F252Y184-V196 HydrophobicContact CD1-CG1 4.07Å; Y184-V196 HydrophobicContact CG-CG1 4.49Å; M185-V196 CarbonylContact O-C 3.48Å; M185-V196 VanDerWaalsContact O-CA 3.29Å; M185-V196 WeakPolarHBondContact O-CA 3.38Å; M185-V196 WeakPolarHBondContact O-CG1 3.42Å; A186-V196 HydrophobicContact CB-CG2 4.42Å; V196-K213 WeakPolarHBondContact O-CA 3.3Å; V196-K213 WeakPolarHBondContact O-CB 3.37Å; V196-K213 PolarHBondContact O-N 2.87Å; V196-T214 HydrophobicContact CB-CG2 3.86Å; V196-T214 HydrophobicContact CG2-CG2 4Å; V196-T214 PolarHBondContact N-O 3.01Å; V196-T214 PolarHBondContact O-N 2.87Å; V196-I216 HydrophobicContact CG2-CD1 4.2Å; V196-L235 HydrophobicContact CG2-CD2 4.32Å; V196-F252 HydrophobicContact CB-CE1 4.28Å; V196-F252 HydrophobicContact CB-CZ 4.34Å; V196-F252 HydrophobicContact CG1-CE1 3.78Å; V196-F252 HydrophobicContact CG1-CE2 4.31Å; V196-F252 HydrophobicContact CG1-CZ 3.58Å; V196-F252 HydrophobicContact CG2-CD1 4.05Å; V196-F252 HydrophobicContact CG2-CE1 3.83Å; V196-F252 HydrophobicContact CG2-CZ 4.39Å
197W98.3Very high87.4Confident7 Ų743 Ų433%0.02726%0.261CS..EExtended strand (participates in β ladder)trans-118.2143.7175.1-60.4-100000109.8I152 L165 P167 Y184 M185 A187 Y195 L210 I211 P212I152-W197 HydrophobicContact CD1-CH2 3.7Å; I152-W197 HydrophobicContact CD1-CZ2 4.42Å; I152-W197 HydrophobicContact CD1-CZ3 4.19Å; L165-W197 HydrophobicContact CD2-CD2 4.36Å; L165-W197 HydrophobicContact CD2-CZ2 3.79Å; P167-W197 HydrophobicContact CB-CH2 4.09Å; P167-W197 HydrophobicContact CB-CZ2 3.87Å; P167-W197 HydrophobicContact CG-CH2 3.64Å; P167-W197 HydrophobicContact CG-CZ2 3.65Å; Y184-W197 WeakPolarHBondContact CA-O 3.36Å; M185-W197 HydrophobicContact CB-CE3 4.4Å; M185-W197 HydrophobicContact CE-CD2 3.72Å; M185-W197 HydrophobicContact CE-CE3 3.27Å; M185-W197 HydrophobicContact CE-CG 4.31Å; M185-W197 HydrophobicContact CE-CH2 4.24Å; M185-W197 HydrophobicContact CE-CZ3 3.57Å; M185-W197 HydrophobicContact CG-CE3 4.43Å; M185-W197 PolarHBondContact N-O 3.14Å; M185-W197 PolarHBondContact O-N 2.9Å; A187-W197 HydrophobicContact CB-CH2 3.75Å; A187-W197 HydrophobicContact CB-CZ3 3.51Å; Y195-W197 HydrophobicContact CG-CH2 4.15Å; Y195-W197 HydrophobicContact CG-CZ2 4.43Å; Y195-W197 WeakPolarHBondContact O-CZ3 3.37Å; W197-L210 HydrophobicContact CB-CB 4.41Å; W197-L210 HydrophobicContact CB-CD2 4.05Å; W197-L210 HydrophobicContact CG-CB 4.36Å; W197-L210 HydrophobicContact CG-CD2 4.44Å; W197-I211 CarbonylContact C-O 3.59Å; W197-I211 VanDerWaalsContact CA-O 3.24Å; W197-I211 WeakPolarHBondContact CA-O 3.34Å; W197-P212 VanDerWaalsContact CD1-CA 3.44Å
198N96.6Very high86.7Confident47 Ų4743.2 Ų43.225%0.25126%0.262SS..EExtended strand (participates in β ladder)trans-75.3138.6158.9-54.9-75000107.7Y184 I211 K213Y184-N198 VanDerWaalsContact CE1-OD1 3.28Å; Y184-N198 WeakPolarHBondContact CE1-OD1 3.43Å; N198-I211 HydrophobicContact CB-CB 4.4Å; N198-I211 PolarHBondContact N-O 2.79Å; N198-I211 PolarHBondContact O-N 3.35Å; N198-K213 WeakPolarHBondContact OD1-CD 3.25Å; N198-K213 PolarHBondContact OD1-NZ 3.3Å; N198-K213 VanDerWaalsContact OD1-NZ 3.1Å
199L93.4Very high86.3Confident21 Ų2149.2 Ų49.211%0.1129%0.29CS..EExtended strand (participates in β ladder)trans-91.8128.7169-67.2165.1000108I178 A182 S183 M185 T208 L210I178-L199 HydrophobicContact CB-CD1 4.44Å; I178-L199 HydrophobicContact CG1-CD1 4.23Å; I178-L199 HydrophobicContact CG2-CD1 3.44Å; I178-L199 VanDerWaalsContact CG2-CD1 3.44Å; A182-L199 VanDerWaalsContact O-CB 3.31Å; A182-L199 WeakPolarHBondContact O-CB 3.23Å; S183-L199 PolarHBondContact O-N 2.91Å; M185-L199 HydrophobicContact CB-CD1 4.31Å; M185-L199 HydrophobicContact CB-CD2 4.19Å; M185-L199 HydrophobicContact CB-CG 4.27Å; L199-T208 HydrophobicContact CD2-CG2 3.51Å; L199-L210 HydrophobicContact CD2-CD2 3.35Å; L199-L210 HydrophobicContact CD2-CG 4.47Å; L199-L210 HydrophobicContact CG-CD2 4.46Å
200A86.7Confident86.1Confident38 Ų3850.7 Ų50.731%0.31430%0.298SS..EExtended strand (participates in β ladder)trans-127.6137.1173.600000109.3Q209 I211A200-Q209 PolarHBondContact N-O 2.89Å; A200-Q209 PolarHBondContact O-N 2.82Å; A200-I211 HydrophobicContact CB-CD1 3.9Å
201G75.3Confident86Confident47 Ų4753 Ų5349%0.48531%0.307SS..  trans84.4-150.6-173.200000112.2M203G201-M203 VanDerWaalsContact C-N 3.32Å; G201-M203 PolarHBondContact O-N 2.62Å
202G65.1Low85.9Confident4 Ų454.9 Ų54.94%0.04132%0.318CS..  trans81.53.3176.200000115.6N139 E206 T208N139-G202 WeakPolarHBondContact CB-O 3.33Å; N139-G202 PolarHBondContact ND2-O 3.41Å; G202-E206 WeakPolarHBondContact CA-O 3.45Å; G202-E206 PolarHBondContact N-O 2.83Å; G202-T208 WeakPolarHBondContact CA-OG1 3.46Å
203M63.3Low85.9Confident170 Ų17058.9 Ų58.984%0.83734%0.335SS*.SBendtrans-95.6123.6167.8-73.3-164-178.500110.6G201 D205G201-M203 VanDerWaalsContact C-N 3.32Å; G201-M203 PolarHBondContact O-N 2.62Å; M203-D205 PolarHBondContact O-N 3.05Å
204G68.6Low85.8Confident59 Ų5960.3 Ų60.361%0.60835%0.345SS*.THydrogen-bonded Turntrans79.1-115.6178.300000113.1K158K158-G204 PolarHBondContact NZ-O 2.89Å; K158-G204 VanDerWaalsContact NZ-O 3.09Å
205D64.3Low85.8Confident154 Ų15465.1 Ų65.182%0.82437%0.366SS*.THydrogen-bonded Turntrans-1112.6-177.1-65.4-26.5000112.8K158 M203K158-D205 IonicContact NZ-OD1 3.51Å; M203-D205 PolarHBondContact O-N 3.05Å
206E70.1Confident85.8Confident141 Ų14164.6 Ų64.666%0.65936%0.364SS*.SBendtrans-78.9130.4176.2-67.6-172172.500111.1G202G202-E206 WeakPolarHBondContact CA-O 3.45Å; G202-E206 PolarHBondContact N-O 2.83Å
207V72.2Confident85.7Confident77 Ų7769.4 Ų69.447%0.46740%0.396SS..PPolyproline II helixtrans-63.3132.9178-176.10000110.3Q209V207-Q209 PolarHBondContact O-N 2.84Å
208T85.6Confident85.6Confident3 Ų369.1 Ų69.12%0.01839%0.394CS..PPolyproline II helixtrans-68.2117.8174.6-63.50000110.5E142 L199 G202E142-T208 VanDerWaalsContact OE1-CB 3.27Å; E142-T208 WeakPolarHBondContact OE1-CB 3.35Å; E142-T208 PolarHBondContact OE1-N 3.04Å; E142-T208 PolarHBondContact OE1-OG1 3.36Å; E142-T208 VanDerWaalsContact OE1-OG1 3.05Å; E142-T208 WeakPolarHBondContact OE2-CB 3.2Å; E142-T208 PolarHBondContact OE2-OG1 2.74Å; L199-T208 HydrophobicContact CD2-CG2 3.51Å; G202-T208 WeakPolarHBondContact CA-OG1 3.46Å
209Q88.7Confident85.7Confident126 Ų12667.3 Ų67.359%0.58939%0.385SS*.EExtended strand (participates in β ladder)trans-94.3129.2174.3-65.8-169.5400111.3A200 V207A200-Q209 PolarHBondContact N-O 2.89Å; A200-Q209 PolarHBondContact O-N 2.82Å; V207-Q209 PolarHBondContact O-N 2.84Å
210L93.7Very high85.7Confident35 Ų3576.1 Ų76.118%0.18342%0.422CS..EExtended strand (participates in β ladder)trans-94.9107.2176.8-69.1169.8000110.7V154 L165 M185 W197 L199 P212V154-L210 HydrophobicContact CG2-CD1 3.69Å; L165-L210 HydrophobicContact CD2-CB 4.34Å; L165-L210 HydrophobicContact CD2-CD1 3.78Å; M185-L210 HydrophobicContact CB-CD2 4.15Å; M185-L210 HydrophobicContact CE-CD1 3.82Å; M185-L210 HydrophobicContact CE-CD2 3.63Å; M185-L210 HydrophobicContact CE-CG 4.37Å; M185-L210 HydrophobicContact SD-CD1 4.3Å; M185-L210 HydrophobicContact SD-CD2 3.76Å; W197-L210 HydrophobicContact CB-CB 4.41Å; W197-L210 HydrophobicContact CB-CD2 4.05Å; W197-L210 HydrophobicContact CG-CB 4.36Å; W197-L210 HydrophobicContact CG-CD2 4.44Å; L199-L210 HydrophobicContact CD2-CD2 3.35Å; L199-L210 HydrophobicContact CD2-CG 4.47Å; L199-L210 HydrophobicContact CG-CD2 4.46Å; L210-P212 WeakPolarHBondContact O-CD 3.32Å
211I95.3Very high86.1Confident81 Ų8179 Ų7942%0.41542%0.424SS..EExtended strand (participates in β ladder)trans-101.9111.7-179.3-54.3171000109.2W197 N198 A200 K213W197-I211 CarbonylContact C-O 3.59Å; W197-I211 VanDerWaalsContact CA-O 3.24Å; W197-I211 WeakPolarHBondContact CA-O 3.34Å; N198-I211 HydrophobicContact CB-CB 4.4Å; N198-I211 PolarHBondContact N-O 2.79Å; N198-I211 PolarHBondContact O-N 3.35Å; A200-I211 HydrophobicContact CB-CD1 3.9Å; I211-K213 PolarHBondContact O-N 2.63Å
212P96.6Very high87.1Confident97 Ų9782.4 Ų82.463%0.6342%0.424SS*.EExtended strand (participates in β ladder)trans-56.8125.3-179.3-23.232.6000111.7W197 L210W197-P212 VanDerWaalsContact CD1-CA 3.44Å; L210-P212 WeakPolarHBondContact O-CD 3.32Å
213K96.3Very high88.6Confident84 Ų8482.2 Ų82.237%0.36542%0.422SS..EExtended strand (participates in β ladder)trans-106.2-55.8-177.9-173.7175.2-165.2148.80112.3Y184 V196 N198 I211 F252Y184-K213 HydrophobicContact CD1-CD 4.28Å; Y184-K213 HydrophobicContact CE1-CD 3.67Å; Y184-K213 PolarHBondContact OH-NZ 3.44Å; V196-K213 WeakPolarHBondContact O-CA 3.3Å; V196-K213 WeakPolarHBondContact O-CB 3.37Å; V196-K213 PolarHBondContact O-N 2.87Å; N198-K213 WeakPolarHBondContact OD1-CD 3.25Å; N198-K213 PolarHBondContact OD1-NZ 3.3Å; N198-K213 VanDerWaalsContact OD1-NZ 3.1Å; I211-K213 PolarHBondContact O-N 2.63Å; K213-F252 HydrophobicContact CD-CE2 3.7Å; K213-F252 HydrophobicContact CD-CZ 4.41Å
214T97.1Very high90.3Very high52 Ų5275.4 Ų75.432%0.31939%0.388SS..EExtended strand (participates in β ladder)trans-153.2153.7-176-170.50000112.6V196 I216 F252V196-T214 HydrophobicContact CB-CG2 3.86Å; V196-T214 HydrophobicContact CG2-CG2 4Å; V196-T214 PolarHBondContact N-O 3.01Å; V196-T214 PolarHBondContact O-N 2.87Å; T214-I216 HydrophobicContact CG2-CD1 4.42Å; T214-I216 HydrophobicContact CG2-CG1 4.08Å; T214-F252 HydrophobicContact CG2-CB 4.06Å; T214-F252 HydrophobicContact CG2-CD1 4.37Å; T214-F252 HydrophobicContact CG2-CD2 3.67Å; T214-F252 HydrophobicContact CG2-CE2 4.27Å; T214-F252 HydrophobicContact CG2-CG 3.74Å
215K97.6Very high91.7Very high101 Ų10174.3 Ų74.344%0.43937%0.366SS..EExtended strand (participates in β ladder)trans-115.7117.1168.6175.6-178178.5158.30108E168 N193 Y195E168-K215 IonicContact OE2-NZ 3.74Å; N193-K215 VanDerWaalsContact CG-CE 3.45Å; N193-K215 WeakPolarHBondContact ND2-CE 3.43Å; N193-K215 PolarHBondContact ND2-NZ 3.04Å; Y195-K215 HydrophobicContact CD1-CB 4.16Å; Y195-K215 HydrophobicContact CD1-CD 4.49Å; Y195-K215 HydrophobicContact CD1-CG 4.12Å; Y195-K215 HydrophobicContact CE1-CB 4.11Å; Y195-K215 HydrophobicContact CE1-CD 3.63Å; Y195-K215 HydrophobicContact CE1-CG 3.72Å; Y195-K215 VanDerWaalsContact OH-CE 3.25Å; Y195-K215 WeakPolarHBondContact OH-CE 3.48Å; Y195-K215 PolarHBondContact OH-NZ 3.19Å
216I97.9Very high93.3Very high10 Ų1067 Ų675%0.05133%0.327CS..EExtended strand (participates in β ladder)trans-102.3119.4179.3-48.6168.6000107.9C194 V196 T214 A218 W247 F252C194-I216 HydrophobicContact CB-CB 4.21Å; C194-I216 PolarHBondContact N-O 3.26Å; C194-I216 PolarHBondContact O-N 3.09Å; V196-I216 HydrophobicContact CG2-CD1 4.2Å; T214-I216 HydrophobicContact CG2-CD1 4.42Å; T214-I216 HydrophobicContact CG2-CG1 4.08Å; I216-A218 HydrophobicContact CG2-CB 4.32Å; I216-A218 PolarHBondContact O-N 2.83Å; I216-W247 HydrophobicContact CG2-CD2 4.23Å; I216-W247 HydrophobicContact CG2-CE3 3.82Å; I216-W247 HydrophobicContact CG2-CH2 3.57Å; I216-W247 HydrophobicContact CG2-CZ2 3.99Å; I216-W247 HydrophobicContact CG2-CZ3 3.47Å; I216-W247 VanDerWaalsContact CG2-CZ3 3.47Å; I216-F252 HydrophobicContact CD1-CB 3.73Å; I216-F252 HydrophobicContact CD1-CD1 3.85Å; I216-F252 HydrophobicContact CD1-CG 4.1Å; I216-F252 HydrophobicContact CG1-CB 4.24Å
217P97.2Very high94.7Very high104 Ų10462.1 Ų62.168%0.67530%0.304SS*.  trans-73.673.3168.631.3-33.6000109.2
218A96.4Very high96Very high0 Ų058.9 Ų58.90%028%0.283CS..  trans-66.8-44.3-166.700000112.1G192 C194 I216 K245 W247G192-A218 PolarHBondContact O-N 3.46Å; C194-A218 HydrophobicContact CB-CB 4.08Å; I216-A218 HydrophobicContact CG2-CB 4.32Å; I216-A218 PolarHBondContact O-N 2.83Å; A218-K245 WeakPolarHBondContact O-CD 3.24Å; A218-K245 PolarHBondContact O-NZ 3.26Å; A218-W247 HydrophobicContact CB-CH2 4.36Å; A218-W247 HydrophobicContact CB-CZ2 3.63Å
219H97.5Very high96.6Very high10 Ų1058.8 Ų58.85%0.04628%0.283CS..  trans-137.4156.3-173.6-63.3-82.4000112.3G192 T237 S239 D241 T243G192-H219 PolarHBondContact O-N 2.89Å; H219-T237 PolarHBondContact NE2-O 3.38Å; H219-T237 PolarHBondContact NE2-OG1 2.77Å; H219-S239 WeakPolarHBondContact CB-OG 3.45Å; H219-S239 WeakPolarHBondContact ND1-CB 3.47Å; H219-D241 IonicContact CE1-OD1 2.64Å; H219-D241 IonicContact CG-OD2 3.61Å; H219-D241 IonicContact ND1-OD1 3.05Å; H219-D241 PolarHBondContact ND1-OD1 3.4Å; H219-D241 IonicContact ND1-OD2 2.93Å; H219-D241 PolarHBondContact ND1-OD2 3.34Å; H219-T243 PolarHBondContact CE1-OG1 3.45Å; H219-T243 PolarHBondContact ND1-OG1 3.07Å
220K94.4Very high96.9Very high205 Ų20555.4 Ų55.489%0.89127%0.272SS*.SBendtrans-87.6-12175.5-65.2-175.7-179.9-179.80113.2
221R96Very high97Very high98 Ų9856.9 Ų56.937%0.3728%0.28SS..SBendtrans-124.4178.9177.9-61.5-172.770.4-172.68.4108.9G192 S223 A240 D241G192-R221 VanDerWaalsContact CA-O 3.23Å; G192-R221 WeakPolarHBondContact CA-O 3.4Å; R221-S223 PolarHBondContact O-N 3.07Å; R221-A240 HydrophobicContact CB-CB 4.18Å; R221-A240 PolarHBondContact NH1-O 2.95Å; R221-D241 HydrophobicContact CB-CB 4.16Å; R221-D241 HydrophobicContact CG-CB 4.13Å
222Y95.3Very high97.1Very high119 Ų11953.4 Ų53.447%0.46726%0.263SS..  trans-43121.8175.2-49.6-78.1000112.1S190 S239 A240S190-Y222 WeakPolarHBondContact O-CA 3.46Å; S190-Y222 WeakPolarHBondContact O-CD1 3.35Å; Y222-S239 VanDerWaalsContact O-CA 3.3Å; Y222-S239 WeakPolarHBondContact O-CA 3.23Å; Y222-S239 WeakPolarHBondContact O-CB 3.5Å; Y222-S239 PolarHBondContact O-OG 3.01Å; Y222-A240 HydrophobicContact CD2-CB 4.12Å; Y222-A240 PolarHBondContact O-N 2.94Å
223S97.4Very high97.2Very high0 Ų051.7 Ų51.70%025%0.25CS..EExtended strand (participates in β ladder)trans-86.9125.8166.8-170.50000107.5N174 V188 N189 R221 C238N174-S223 WeakPolarHBondContact CB-O 3.22Å; N174-S223 PolarHBondContact ND2-O 3.21Å; V188-S223 WeakPolarHBondContact CB-OG 3.27Å; V188-S223 WeakPolarHBondContact CG1-OG 3.44Å; N189-S223 PolarHBondContact O-N 2.79Å; R221-S223 PolarHBondContact O-N 3.07Å; S223-C238 CarbonylContact C-O 3.53Å; S223-C238 PolarHBondContact OG-O 3.2Å
224L98.2Very high97.3Very high27 Ų2748.2 Ų48.214%0.14124%0.236CC..EExtended strand (participates in β ladder)trans-100.3-39.9-167.5-63.2173.6000111.8C238 A240 W272 M273 W274L224-C238 PolarHBondContact N-O 2.9Å; L224-A240 HydrophobicContact CD1-CB 4.38Å; L224-W272 HydrophobicContact CD1-CB 3.93Å; L224-W272 HydrophobicContact CD1-CD2 4.48Å; L224-W272 HydrophobicContact CD1-CE3 3.98Å; L224-M273 WeakPolarHBondContact CD1-O 3.28Å; L224-W274 HydrophobicContact CD1-CD2 4.16Å; L224-W274 HydrophobicContact CD1-CE3 3.88Å; L224-W274 HydrophobicContact CD1-CZ3 4.22Å; L224-W274 HydrophobicContact CD2-CE3 4.45Å; L224-W274 HydrophobicContact CD2-CZ3 4.18Å
225R98.4Very high97.4Very high36 Ų3645.7 Ų45.714%0.13622%0.221CC..EExtended strand (participates in β ladder)trans-142.2146-177.5-165.876.3155.8168.4-1.2111K227 T237 C238 W274 D275R225-K227 HydrophobicContact CG-CG 4.34Å; R225-T237 CarbonylContact O-C 3.59Å; R225-T237 WeakPolarHBondContact O-CA 3.23Å; R225-C238 HydrophobicContact CB-CB 4.16Å; R225-C238 PolarHBondContact N-O 2.78Å; R225-C238 PolarHBondContact O-N 3.34Å; R225-W274 WeakPolarHBondContact CB-O 3.34Å; R225-D275 WeakPolarHBondContact CD-OD1 3.3Å; R225-D275 WeakPolarHBondContact CG-OD1 3.37Å; R225-D275 IonicContact CZ-OD1 3.71Å; R225-D275 IonicContact NE-OD1 3.96Å; R225-D275 PolarHBondContact NE-OD1 3.48Å; R225-D275 IonicContact NH2-OD1 3.07Å
226C98.5Very high97.4Very high0 Ų040.9 Ų40.90%020%0.2CC..EExtended strand (participates in β ladder)trans-128.9143.9161.960.40000110.2S175 V188 L235 A236 T237S175-C226 PolarHBondContact OG-N 3.12Å; S175-C226 PolarHBondContact OG-O 3.18Å; V188-C226 HydrophobicContact CB-CB 4.49Å; V188-C226 HydrophobicContact CG1-CB 3.68Å; V188-C226 HydrophobicContact CG2-CB 4.03Å; C226-L235 HydrophobicContact CB-CD1 4.22Å; C226-A236 CarbonylContact C-O 3.53Å; C226-A236 WeakPolarHBondContact CA-O 3.41Å; C226-T237 HydrophobicContact CB-CG2 4.24Å
227K98.5Very high97.5Very high40 Ų4040.4 Ų40.417%0.17420%0.197CC..EExtended strand (participates in β ladder)trans-146.6133.5176.8-75.3-61.5-161.3169.30109.8H177 R225 A236 C276H177-K227 HydrophobicContact CB-CD 4.44Å; H177-K227 WeakPolarHBondContact CD2-CD 3.19Å; H177-K227 PolarHBondContact CD2-NZ 2.99Å; H177-K227 VanDerWaalsContact NE2-CD 3.31Å; H177-K227 WeakPolarHBondContact NE2-CD 3.22Å; H177-K227 PolarHBondContact NE2-NZ 3.48Å; R225-K227 HydrophobicContact CG-CG 4.34Å; K227-A236 PolarHBondContact N-O 3.34Å; K227-A236 PolarHBondContact O-N 2.93Å; K227-C276 WeakPolarHBondContact CG-O 3.33Å
228F98.7Very high97.5Very high8 Ų835.5 Ų35.54%0.03517%0.165CC..EExtended strand (participates in β ladder)trans-78.8153.1167.2-75-78.1000110.3H177 D179 A186 L234 L235 T249H177-F228 HydrophobicContact CB-CD2 4.32Å; H177-F228 AromaticContact ND1-CD2 3.86Å; H177-F228 PolarHBondContact ND1-N 3.24Å; H177-F228 VanDerWaalsContact ND1-N 3.18Å; H177-F228 WeakPolarHBondContact O-CE2 3.31Å; D179-F228 HydrophobicContact CB-CB 3.73Å; D179-F228 HydrophobicContact CB-CD1 4.01Å; D179-F228 HydrophobicContact CB-CD2 3.82Å; D179-F228 HydrophobicContact CB-CE2 4.39Å; D179-F228 HydrophobicContact CB-CG 3.59Å; A186-F228 HydrophobicContact CB-CD2 4.5Å; A186-F228 HydrophobicContact CB-CE2 3.5Å; A186-F228 VanDerWaalsContact CB-CE2 3.5Å; A186-F228 HydrophobicContact CB-CZ 3.6Å; F228-L234 WeakPolarHBondContact CA-O 3.43Å; F228-L234 WeakPolarHBondContact CD1-O 3.28Å; F228-L235 HydrophobicContact CD1-CB 3.99Å; F228-L235 HydrophobicContact CD1-CD1 4.01Å; F228-L235 HydrophobicContact CD2-CD1 4.27Å; F228-L235 HydrophobicContact CE1-CB 3.91Å; F228-L235 HydrophobicContact CE1-CD1 3.95Å; F228-L235 HydrophobicContact CE1-CD2 4.34Å; F228-L235 HydrophobicContact CE1-CG 4.29Å; F228-L235 HydrophobicContact CE2-CD1 4.23Å; F228-L235 HydrophobicContact CG-CD1 4.17Å; F228-L235 HydrophobicContact CZ-CD1 4.07Å; F228-L235 HydrophobicContact CZ-CD2 4.44Å; F228-T249 HydrophobicContact CD1-CG2 3.9Å; F228-T249 HydrophobicContact CE1-CG2 3.74Å
229S98.1Very high97.6Very high1 Ų135.5 Ų35.51%0.00717%0.165CC..  trans-75.5155170.860.40000111.4D231 S232 T233 L234 S282S229-D231 VanDerWaalsContact CB-OD1 3.25Å; S229-D231 WeakPolarHBondContact CB-OD1 3.39Å; S229-D231 PolarHBondContact O-N 3.14Å; S229-D231 PolarHBondContact OG-OD1 3.29Å; S229-S232 PolarHBondContact O-N 3.47Å; S229-T233 PolarHBondContact OG-N 2.75Å; S229-L234 PolarHBondContact N-O 3.29Å; S229-L234 WeakPolarHBondContact OG-CB 3.47Å; S229-L234 PolarHBondContact OG-N 3.2Å; S229-L234 PolarHBondContact OG-O 3.43Å; S229-S282 WeakPolarHBondContact CB-OG 3.49Å
230P96.3Very high97.6Very high55 Ų5535 Ų3536%0.35716%0.163SC..THydrogen-bonded Turntrans-58.1-30.3-180-3138.3000115S232 F278 S279 S282P230-S232 VanDerWaalsContact C-N 3.28Å; P230-F278 HydrophobicContact CG-CB 4.43Å; P230-S279 WeakPolarHBondContact CG-O 3.11Å; P230-S282 WeakPolarHBondContact CD-OG 3.32Å
231D96.1Very high97.6Very high66 Ų6626.1 Ų26.135%0.35313%0.125SC..THydrogen-bonded Turntrans-85.36176.270.9-22.1000113.9S229 T233 S282S229-D231 VanDerWaalsContact CB-OD1 3.25Å; S229-D231 WeakPolarHBondContact CB-OD1 3.39Å; S229-D231 PolarHBondContact O-N 3.14Å; S229-D231 PolarHBondContact OG-OD1 3.29Å; D231-T233 HydrophobicContact CB-CG2 4.3Å; D231-T233 WeakPolarHBondContact O-CG2 3.32Å; D231-T233 PolarHBondContact O-N 3.05Å; D231-T233 PolarHBondContact OD1-N 2.8Å; D231-T233 PolarHBondContact OD1-OG1 2.82Å; D231-T233 WeakPolarHBondContact OD2-CB 3.48Å; D231-T233 VanDerWaalsContact OD2-CG2 3.29Å; D231-T233 WeakPolarHBondContact OD2-CG2 2.95Å; D231-T233 PolarHBondContact OD2-OG1 3.15Å; D231-S282 PolarHBondContact N-OG 2.8Å; D231-S282 WeakPolarHBondContact OD1-CB 3.34Å; D231-S282 PolarHBondContact OD1-OG 2.91Å
232S97.4Very high97.6Very high8 Ų822.7 Ų22.76%0.05611%0.113CC..SBendtrans57.311.3-178.3-720000115.5D179 D181 S229 P230 T249D179-S232 VanDerWaalsContact CB-OG 3.31Å; D179-S232 WeakPolarHBondContact CB-OG 3.38Å; D179-S232 VanDerWaalsContact OD2-CB 3.27Å; D179-S232 WeakPolarHBondContact OD2-CB 3.34Å; D179-S232 PolarHBondContact OD2-OG 2.99Å; D181-S232 PolarHBondContact N-OG 3.13Å; S229-S232 PolarHBondContact O-N 3.47Å; P230-S232 VanDerWaalsContact C-N 3.28Å; S232-T249 WeakPolarHBondContact O-CB 3.48Å; S232-T249 VanDerWaalsContact O-CG2 3.32Å; S232-T249 WeakPolarHBondContact O-CG2 3.4Å; S232-T249 PolarHBondContact O-OG1 3.25Å
233T98Very high97.7Very high61 Ų6117 Ų1737%0.3749%0.091SC..SBendtrans-89.8-18.9-177.372.30000113.8S229 D231 T249S229-T233 PolarHBondContact OG-N 2.75Å; D231-T233 HydrophobicContact CB-CG2 4.3Å; D231-T233 WeakPolarHBondContact O-CG2 3.32Å; D231-T233 PolarHBondContact O-N 3.05Å; D231-T233 PolarHBondContact OD1-N 2.8Å; D231-T233 PolarHBondContact OD1-OG1 2.82Å; D231-T233 WeakPolarHBondContact OD2-CB 3.48Å; D231-T233 VanDerWaalsContact OD2-CG2 3.29Å; D231-T233 WeakPolarHBondContact OD2-CG2 2.95Å; D231-T233 PolarHBondContact OD2-OG1 3.15Å; T233-T249 VanDerWaalsContact C-OG1 3.28Å; T233-T249 WeakPolarHBondContact CA-OG1 3.49Å; T233-T249 PolarHBondContact O-N 2.89Å; T233-T249 PolarHBondContact O-OG1 2.8Å; T233-T249 VanDerWaalsContact O-OG1 3.09Å
234L98.5Very high97.7Very high11 Ų1117 Ų176%0.0589%0.091CC..EExtended strand (participates in β ladder)trans-130.3151.8-175.3-53172.3000112.4F228 S229 I246 W247 M255 F278 V299F228-L234 WeakPolarHBondContact CA-O 3.43Å; F228-L234 WeakPolarHBondContact CD1-O 3.28Å; S229-L234 PolarHBondContact N-O 3.29Å; S229-L234 WeakPolarHBondContact OG-CB 3.47Å; S229-L234 PolarHBondContact OG-N 3.2Å; S229-L234 PolarHBondContact OG-O 3.43Å; L234-I246 HydrophobicContact CB-CG2 4.03Å; L234-I246 HydrophobicContact CD1-CG2 4.14Å; L234-I246 HydrophobicContact CD2-CG2 4.11Å; L234-I246 HydrophobicContact CG-CG2 4.33Å; L234-W247 CarbonylContact C-O 3.55Å; L234-W247 WeakPolarHBondContact CA-O 3.34Å; L234-M255 HydrophobicContact CD2-SD 3.59Å; L234-M255 VanDerWaalsContact CD2-SD 3.59Å; L234-F278 HydrophobicContact CB-CE1 4.33Å; L234-F278 HydrophobicContact CB-CZ 4Å; L234-F278 HydrophobicContact CD1-CE1 4.02Å; L234-F278 HydrophobicContact CD1-CZ 4.48Å; L234-V299 HydrophobicContact CD1-CG1 3.45Å; L234-V299 VanDerWaalsContact CD1-CG1 3.45Å
235L98.8Very high97.8Very high0 Ų017.3 Ų17.30%09%0.091CC..EExtended strand (participates in β ladder)trans-125.5124.2170.6172.763.5000108.1A186 V196 C226 F228 T237 I246 W247A186-L235 HydrophobicContact CB-CD1 3.85Å; A186-L235 HydrophobicContact CB-CD2 3.97Å; V196-L235 HydrophobicContact CG2-CD2 4.32Å; C226-L235 HydrophobicContact CB-CD1 4.22Å; F228-L235 HydrophobicContact CD1-CB 3.99Å; F228-L235 HydrophobicContact CD1-CD1 4.01Å; F228-L235 HydrophobicContact CD2-CD1 4.27Å; F228-L235 HydrophobicContact CE1-CB 3.91Å; F228-L235 HydrophobicContact CE1-CD1 3.95Å; F228-L235 HydrophobicContact CE1-CD2 4.34Å; F228-L235 HydrophobicContact CE1-CG 4.29Å; F228-L235 HydrophobicContact CE2-CD1 4.23Å; F228-L235 HydrophobicContact CG-CD1 4.17Å; F228-L235 HydrophobicContact CZ-CD1 4.07Å; F228-L235 HydrophobicContact CZ-CD2 4.44Å; L235-T237 HydrophobicContact CG-CG2 4.39Å; L235-I246 CarbonylContact O-C 3.36Å; L235-I246 WeakPolarHBondContact O-CA 3.46Å; L235-W247 HydrophobicContact CB-CB 4.38Å; L235-W247 PolarHBondContact N-O 3.05Å; L235-W247 VanDerWaalsContact O-CD1 3.25Å; L235-W247 PolarHBondContact O-N 3.13Å
236A98.8Very high97.8Very high0 Ų015.6 Ų15.60%09%0.085CC..EExtended strand (participates in β ladder)trans-98139.7171.200000110.6C226 K227 K245 F278 I285C226-A236 CarbonylContact C-O 3.53Å; C226-A236 WeakPolarHBondContact CA-O 3.41Å; K227-A236 PolarHBondContact N-O 3.34Å; K227-A236 PolarHBondContact O-N 2.93Å; A236-K245 CarbonylContact C-O 3.51Å; A236-K245 WeakPolarHBondContact CA-O 3.34Å; A236-F278 HydrophobicContact CB-CE2 3.56Å; A236-F278 HydrophobicContact CB-CZ 3.75Å; A236-I285 HydrophobicContact CB-CD1 3.56Å
237T98.7Very high97.8Very high0 Ų016.5 Ų16.50%09%0.088CC..EExtended strand (participates in β ladder)trans-128.9123.4172.860.80000110.3V188 C194 H219 R225 C226 L235 C244 K245 W247V188-T237 HydrophobicContact CG1-CG2 4.06Å; C194-T237 HydrophobicContact CB-CG2 4.39Å; H219-T237 PolarHBondContact NE2-O 3.38Å; H219-T237 PolarHBondContact NE2-OG1 2.77Å; R225-T237 CarbonylContact O-C 3.59Å; R225-T237 WeakPolarHBondContact O-CA 3.23Å; C226-T237 HydrophobicContact CB-CG2 4.24Å; L235-T237 HydrophobicContact CG-CG2 4.39Å; T237-C244 CarbonylContact O-C 3.6Å; T237-C244 VanDerWaalsContact O-CA 3.26Å; T237-C244 WeakPolarHBondContact O-CA 3.3Å; T237-K245 PolarHBondContact N-O 3.37Å; T237-K245 PolarHBondContact O-N 2.92Å; T237-K245 PolarHBondContact OG1-O 3.13Å; T237-W247 PolarHBondContact OG1-NE1 2.79Å
238C98.5Very high97.8Very high0 Ų019.2 Ų19.20%010%0.097CC..EExtended strand (participates in β ladder)trans-102.2145.4178-66.40000111.3S223 L224 R225 M273 C276S223-C238 CarbonylContact C-O 3.53Å; S223-C238 PolarHBondContact OG-O 3.2Å; L224-C238 PolarHBondContact N-O 2.9Å; R225-C238 HydrophobicContact CB-CB 4.16Å; R225-C238 PolarHBondContact N-O 2.78Å; R225-C238 PolarHBondContact O-N 3.34Å; C238-M273 HydrophobicContact CB-CB 4.16Å; C238-M273 HydrophobicContact CB-CG 3.94Å; C238-M273 WeakPolarHBondContact CB-O 3.47Å; C238-C276 VanDerWaalsContact SG-CB 3.5Å
239S98.1Very high97.7Very high0 Ų019.4 Ų19.40%010%0.099CC..EExtended strand (participates in β ladder)trans-144.5158.6-1751780000115.1H219 Y222 D241 Q242 T243 M273H219-S239 WeakPolarHBondContact CB-OG 3.45Å; H219-S239 WeakPolarHBondContact ND1-CB 3.47Å; Y222-S239 VanDerWaalsContact O-CA 3.3Å; Y222-S239 WeakPolarHBondContact O-CA 3.23Å; Y222-S239 WeakPolarHBondContact O-CB 3.5Å; Y222-S239 PolarHBondContact O-OG 3.01Å; S239-D241 WeakPolarHBondContact CB-OD1 3.39Å; S239-D241 PolarHBondContact O-N 3.36Å; S239-D241 PolarHBondContact OG-N 2.89Å; S239-D241 VanDerWaalsContact OG-N 3.14Å; S239-D241 PolarHBondContact OG-OD1 2.98Å; S239-Q242 PolarHBondContact O-N 2.9Å; S239-T243 PolarHBondContact N-O 3.05Å; S239-M273 PolarHBondContact N-O 3.41Å; S239-M273 WeakPolarHBondContact O-CB 3.34Å; S239-M273 PolarHBondContact O-N 3.27Å; S239-M273 VanDerWaalsContact O-N 3.09Å
240A96.9Very high97.6Very high0 Ų023.5 Ų23.50%013%0.128CC..THydrogen-bonded Turntrans-63.6-9.416700000113.9R221 Y222 L224 Q242 W272R221-A240 HydrophobicContact CB-CB 4.18Å; R221-A240 PolarHBondContact NH1-O 2.95Å; Y222-A240 HydrophobicContact CD2-CB 4.12Å; Y222-A240 PolarHBondContact O-N 2.94Å; L224-A240 HydrophobicContact CD1-CB 4.38Å; A240-Q242 PolarHBondContact O-N 3.41Å; A240-W272 HydrophobicContact CB-CB 4.43Å; A240-W272 HydrophobicContact CB-CD2 3.62Å; A240-W272 HydrophobicContact CB-CE3 4.13Å; A240-W272 HydrophobicContact CB-CG 3.74Å; A240-W272 HydrophobicContact CB-CZ2 4.35Å
241D95Very high97.6Very high18 Ų1825.3 Ų25.310%0.09613%0.134CC..THydrogen-bonded Turntrans-77.39.1170.273.77000114H219 R221 S239 T243 K261H219-D241 IonicContact CE1-OD1 2.64Å; H219-D241 IonicContact CG-OD2 3.61Å; H219-D241 IonicContact ND1-OD1 3.05Å; H219-D241 PolarHBondContact ND1-OD1 3.4Å; H219-D241 IonicContact ND1-OD2 2.93Å; H219-D241 PolarHBondContact ND1-OD2 3.34Å; R221-D241 HydrophobicContact CB-CB 4.16Å; R221-D241 HydrophobicContact CG-CB 4.13Å; S239-D241 WeakPolarHBondContact CB-OD1 3.39Å; S239-D241 PolarHBondContact O-N 3.36Å; S239-D241 PolarHBondContact OG-N 2.89Å; S239-D241 VanDerWaalsContact OG-N 3.14Å; S239-D241 PolarHBondContact OG-OD1 2.98Å; D241-T243 VanDerWaalsContact C-N 3.28Å; D241-T243 WeakPolarHBondContact OD1-CB 3.46Å; D241-T243 PolarHBondContact OD1-N 2.83Å; D241-T243 PolarHBondContact OD1-OG1 2.81Å; D241-T243 PolarHBondContact OD2-OG1 3.48Å; D241-K261 WeakPolarHBondContact O-CE 3.42Å
242Q95.5Very high97.6Very high27 Ų2723 Ų2313%0.12612%0.121CC..SBendtrans70.623177.4-33.7174.436.800113S239 A240 I260 K261 S269 G271S239-Q242 PolarHBondContact O-N 2.9Å; A240-Q242 PolarHBondContact O-N 3.41Å; Q242-I260 HydrophobicContact CB-CG1 3.91Å; Q242-I260 WeakPolarHBondContact O-CG1 3.39Å; Q242-I260 PolarHBondContact O-N 2.96Å; Q242-I260 VanDerWaalsContact O-N 3.17Å; Q242-K261 HydrophobicContact CB-CG 4.02Å; Q242-S269 VanDerWaalsContact NE2-CA 3.29Å; Q242-S269 PolarHBondContact NE2-OG 3.46Å; Q242-S269 VanDerWaalsContact NE2-OG 3.12Å; Q242-G271 VanDerWaalsContact CG-O 3.22Å; Q242-G271 WeakPolarHBondContact CG-O 3.45Å
243T97.3Very high97.6Very high0 Ų024.6 Ų24.60%013%0.132CC..EExtended strand (participates in β ladder)trans-123.6150.9178.472.90000112.2H219 S239 D241 E257 L258 K261H219-T243 PolarHBondContact CE1-OG1 3.45Å; H219-T243 PolarHBondContact ND1-OG1 3.07Å; S239-T243 PolarHBondContact N-O 3.05Å; D241-T243 VanDerWaalsContact C-N 3.28Å; D241-T243 WeakPolarHBondContact OD1-CB 3.46Å; D241-T243 PolarHBondContact OD1-N 2.83Å; D241-T243 PolarHBondContact OD1-OG1 2.81Å; D241-T243 PolarHBondContact OD2-OG1 3.48Å; T243-E257 HydrophobicContact CG2-CG 4.43Å; T243-E257 WeakPolarHBondContact CG2-OE1 3.26Å; T243-L258 CarbonylContact C-O 3.56Å; T243-L258 WeakPolarHBondContact CA-O 3.38Å; T243-L258 WeakPolarHBondContact CB-O 3.35Å; T243-K261 VanDerWaalsContact CG2-NZ 3.3Å
244C98.3Very high97.6Very high0 Ų025.2 Ų25.20%013%0.133CC..EExtended strand (participates in β ladder)trans-115120.2158.8179.60000107.3T237 L258 M273 T287T237-C244 CarbonylContact O-C 3.6Å; T237-C244 VanDerWaalsContact O-CA 3.26Å; T237-C244 WeakPolarHBondContact O-CA 3.3Å; C244-L258 HydrophobicContact CB-CB 4.17Å; C244-L258 HydrophobicContact CB-CD1 4.25Å; C244-L258 PolarHBondContact N-O 3.35Å; C244-L258 WeakPolarHBondContact O-CA 3.29Å; C244-L258 WeakPolarHBondContact O-CB 3.43Å; C244-L258 PolarHBondContact O-N 2.79Å; C244-M273 HydrophobicContact CB-CG 4.09Å; C244-T287 HydrophobicContact CB-CG2 4.25Å
245K98.6Very high97.6Very high33 Ų3327.8 Ų27.814%0.14315%0.145CC..EExtended strand (participates in β ladder)trans-104.3136.6178.9-73.1-179.9-176.4179.40110A218 A236 T237 W247 L254 E257A218-K245 WeakPolarHBondContact O-CD 3.24Å; A218-K245 PolarHBondContact O-NZ 3.26Å; A236-K245 CarbonylContact C-O 3.51Å; A236-K245 WeakPolarHBondContact CA-O 3.34Å; T237-K245 PolarHBondContact N-O 3.37Å; T237-K245 PolarHBondContact O-N 2.92Å; T237-K245 PolarHBondContact OG1-O 3.13Å; K245-W247 HydrophobicContact CB-CZ2 3.83Å; K245-W247 HydrophobicContact CD-CH2 4.19Å; K245-W247 HydrophobicContact CD-CZ2 3.66Å; K245-W247 HydrophobicContact CG-CZ2 4.41Å; K245-W247 PolarHBondContact O-NE1 3.05Å; K245-L254 HydrophobicContact CB-CD1 3.68Å; K245-L254 HydrophobicContact CD-CD1 4.01Å; K245-L254 HydrophobicContact CG-CD1 3.87Å; K245-E257 HydrophobicContact CG-CG 4.16Å
246I98.6Very high97.5Very high0 Ų028.5 Ų28.50%015%0.15CC..EExtended strand (participates in β ladder)trans-110.2125.7178.6-54.4-179.4000108.4L234 L235 M255 T256 L258 F278 I285 V299L234-I246 HydrophobicContact CB-CG2 4.03Å; L234-I246 HydrophobicContact CD1-CG2 4.14Å; L234-I246 HydrophobicContact CD2-CG2 4.11Å; L234-I246 HydrophobicContact CG-CG2 4.33Å; L235-I246 CarbonylContact O-C 3.36Å; L235-I246 WeakPolarHBondContact O-CA 3.46Å; I246-M255 WeakPolarHBondContact O-CB 3.42Å; I246-M255 PolarHBondContact O-N 2.9Å; I246-T256 PolarHBondContact N-O 2.83Å; I246-T256 PolarHBondContact O-N 2.79Å; I246-L258 HydrophobicContact CD1-CD1 4.12Å; I246-L258 HydrophobicContact CD1-CG 4.46Å; I246-F278 HydrophobicContact CG2-CZ 4.44Å; I246-I285 HydrophobicContact CD1-CG2 4.26Å; I246-V299 HydrophobicContact CD1-CB 4.3Å; I246-V299 HydrophobicContact CD1-CG1 3.93Å; I246-V299 HydrophobicContact CD1-CG2 4.08Å; I246-V299 HydrophobicContact CG2-CG1 4.38Å
247W98.6Very high97.5Very high19 Ų1932.7 Ų32.77%0.07217%0.169CC..EExtended strand (participates in β ladder)trans-116.2140.4-176.2-46.385.7000109.2I216 A218 L234 L235 T237 K245 S253 L254I216-W247 HydrophobicContact CG2-CD2 4.23Å; I216-W247 HydrophobicContact CG2-CE3 3.82Å; I216-W247 HydrophobicContact CG2-CH2 3.57Å; I216-W247 HydrophobicContact CG2-CZ2 3.99Å; I216-W247 HydrophobicContact CG2-CZ3 3.47Å; I216-W247 VanDerWaalsContact CG2-CZ3 3.47Å; A218-W247 HydrophobicContact CB-CH2 4.36Å; A218-W247 HydrophobicContact CB-CZ2 3.63Å; L234-W247 CarbonylContact C-O 3.55Å; L234-W247 WeakPolarHBondContact CA-O 3.34Å; L235-W247 HydrophobicContact CB-CB 4.38Å; L235-W247 PolarHBondContact N-O 3.05Å; L235-W247 VanDerWaalsContact O-CD1 3.25Å; L235-W247 PolarHBondContact O-N 3.13Å; T237-W247 PolarHBondContact OG1-NE1 2.79Å; K245-W247 HydrophobicContact CB-CZ2 3.83Å; K245-W247 HydrophobicContact CD-CH2 4.19Å; K245-W247 HydrophobicContact CD-CZ2 3.66Å; K245-W247 HydrophobicContact CG-CZ2 4.41Å; K245-W247 PolarHBondContact O-NE1 3.05Å; W247-S253 WeakPolarHBondContact CA-O 3.4Å; W247-L254 HydrophobicContact CD2-CD1 4.33Å; W247-L254 HydrophobicContact CE3-CB 3.97Å; W247-L254 HydrophobicContact CE3-CD1 4.31Å; W247-L254 HydrophobicContact CH2-CB 4.44Å; W247-L254 HydrophobicContact CH2-CD1 4.24Å; W247-L254 HydrophobicContact CZ2-CD1 4.25Å; W247-L254 HydrophobicContact CZ3-CB 3.81Å; W247-L254 HydrophobicContact CZ3-CD1 4.27Å
248R98.1Very high97.4Very high96 Ų9632.7 Ų32.736%0.36217%0.17SC..EExtended strand (participates in β ladder)trans-79.6132.7173.7-172.7-179.2-66100.92.3110.4S250 F252 S253R248-S250 VanDerWaalsContact C-N 3.28Å; R248-S250 WeakPolarHBondContact CD-OG 3.25Å; R248-S250 WeakPolarHBondContact CG-OG 3.48Å; R248-S250 PolarHBondContact O-N 3.46Å; R248-F252 WeakPolarHBondContact O-CA 3.48Å; R248-F252 PolarHBondContact O-N 2.93Å; R248-S253 PolarHBondContact N-O 3.09Å
249T97.4Very high97.2Very high13 Ų1335 Ų358%0.0819%0.186CC..THydrogen-bonded Turntrans-72.5-19.4-178.3580000113.9F228 S232 T233 N251 F252F228-T249 HydrophobicContact CD1-CG2 3.9Å; F228-T249 HydrophobicContact CE1-CG2 3.74Å; S232-T249 WeakPolarHBondContact O-CB 3.48Å; S232-T249 VanDerWaalsContact O-CG2 3.32Å; S232-T249 WeakPolarHBondContact O-CG2 3.4Å; S232-T249 PolarHBondContact O-OG1 3.25Å; T233-T249 VanDerWaalsContact C-OG1 3.28Å; T233-T249 WeakPolarHBondContact CA-OG1 3.49Å; T233-T249 PolarHBondContact O-N 2.89Å; T233-T249 PolarHBondContact O-OG1 2.8Å; T233-T249 VanDerWaalsContact O-OG1 3.09Å; T249-N251 VanDerWaalsContact C-N 3.32Å; T249-N251 PolarHBondContact O-N 2.8Å; T249-F252 HydrophobicContact CG2-CE1 4.44Å; T249-F252 VanDerWaalsContact O-CE2 3.22Å; T249-F252 WeakPolarHBondContact O-CE2 3.32Å; T249-F252 WeakPolarHBondContact O-CZ 3.28Å
250S96.6Very high97Very high86 Ų8635.5 Ų35.560%0.60119%0.188SC*.THydrogen-bonded Turntrans-64.7-33.7179.1720000113.6R248R248-S250 VanDerWaalsContact C-N 3.28Å; R248-S250 WeakPolarHBondContact CD-OG 3.25Å; R248-S250 WeakPolarHBondContact CG-OG 3.48Å; R248-S250 PolarHBondContact O-N 3.46Å
251N95.4Very high96.6Very high93 Ų9339.8 Ų39.850%0.49721%0.207SC..THydrogen-bonded Turntrans-142.2-2-175.968.5-9.6000114T249 S253T249-N251 VanDerWaalsContact C-N 3.32Å; T249-N251 PolarHBondContact O-N 2.8Å; N251-S253 PolarHBondContact ND2-OG 3.32Å; N251-S253 PolarHBondContact O-N 2.82Å; N251-S253 WeakPolarHBondContact OD1-CB 3.3Å; N251-S253 PolarHBondContact OD1-N 3.02Å; N251-S253 PolarHBondContact OD1-OG 2.85Å
252F97.1Very high95.9Very high17 Ų1740.3 Ų40.38%0.07521%0.212CC..  trans55.729.4-175.5-61-78.1000114.4Y184 V196 K213 T214 I216 R248 T249Y184-F252 HydrophobicContact CD1-CZ 4.13Å; Y184-F252 HydrophobicContact CE1-CE2 4.42Å; Y184-F252 HydrophobicContact CE1-CZ 4.17Å; Y184-F252 HydrophobicContact CG-CZ 4.39Å; V196-F252 HydrophobicContact CB-CE1 4.28Å; V196-F252 HydrophobicContact CB-CZ 4.34Å; V196-F252 HydrophobicContact CG1-CE1 3.78Å; V196-F252 HydrophobicContact CG1-CE2 4.31Å; V196-F252 HydrophobicContact CG1-CZ 3.58Å; V196-F252 HydrophobicContact CG2-CD1 4.05Å; V196-F252 HydrophobicContact CG2-CE1 3.83Å; V196-F252 HydrophobicContact CG2-CZ 4.39Å; K213-F252 HydrophobicContact CD-CE2 3.7Å; K213-F252 HydrophobicContact CD-CZ 4.41Å; T214-F252 HydrophobicContact CG2-CB 4.06Å; T214-F252 HydrophobicContact CG2-CD1 4.37Å; T214-F252 HydrophobicContact CG2-CD2 3.67Å; T214-F252 HydrophobicContact CG2-CE2 4.27Å; T214-F252 HydrophobicContact CG2-CG 3.74Å; I216-F252 HydrophobicContact CD1-CB 3.73Å; I216-F252 HydrophobicContact CD1-CD1 3.85Å; I216-F252 HydrophobicContact CD1-CG 4.1Å; I216-F252 HydrophobicContact CG1-CB 4.24Å; R248-F252 WeakPolarHBondContact O-CA 3.48Å; R248-F252 PolarHBondContact O-N 2.93Å; T249-F252 HydrophobicContact CG2-CE1 4.44Å; T249-F252 VanDerWaalsContact O-CE2 3.22Å; T249-F252 WeakPolarHBondContact O-CE2 3.32Å; T249-F252 WeakPolarHBondContact O-CZ 3.28Å
253S97.6Very high94.8Very high42 Ų4246.6 Ų46.629%0.29425%0.246SC..  trans-82.5145.2170.168.70000111.2W247 R248 N251 M255W247-S253 WeakPolarHBondContact CA-O 3.4Å; R248-S253 PolarHBondContact N-O 3.09Å; N251-S253 PolarHBondContact ND2-OG 3.32Å; N251-S253 PolarHBondContact O-N 2.82Å; N251-S253 WeakPolarHBondContact OD1-CB 3.3Å; N251-S253 PolarHBondContact OD1-N 3.02Å; N251-S253 PolarHBondContact OD1-OG 2.85Å; S253-M255 PolarHBondContact O-N 2.84Å
254L98.2Very high93.8Very high74 Ų7451.5 Ų51.539%0.38727%0.273SS..EExtended strand (participates in β ladder)trans-59.3125.4172.5-175.967000110K245 W247K245-L254 HydrophobicContact CB-CD1 3.68Å; K245-L254 HydrophobicContact CD-CD1 4.01Å; K245-L254 HydrophobicContact CG-CD1 3.87Å; W247-L254 HydrophobicContact CD2-CD1 4.33Å; W247-L254 HydrophobicContact CE3-CB 3.97Å; W247-L254 HydrophobicContact CE3-CD1 4.31Å; W247-L254 HydrophobicContact CH2-CB 4.44Å; W247-L254 HydrophobicContact CH2-CD1 4.24Å; W247-L254 HydrophobicContact CZ2-CD1 4.25Å; W247-L254 HydrophobicContact CZ3-CB 3.81Å; W247-L254 HydrophobicContact CZ3-CD1 4.27Å
255M97.3Very high92.4Very high65 Ų6558.1 Ų58.132%0.3232%0.315SS..EExtended strand (participates in β ladder)trans-98.6-54.3175.7176.6171.2163.600110.6L234 I246 S253 V299 E300L234-M255 HydrophobicContact CD2-SD 3.59Å; L234-M255 VanDerWaalsContact CD2-SD 3.59Å; I246-M255 WeakPolarHBondContact O-CB 3.42Å; I246-M255 PolarHBondContact O-N 2.9Å; S253-M255 PolarHBondContact O-N 2.84Å; M255-V299 HydrophobicContact CE-CG1 4.36Å; M255-E300 HydrophobicContact CE-CG 4.36Å
256T97.4Very high90.7Very high15 Ų1560.3 Ų60.39%0.09235%0.347CS..EExtended strand (participates in β ladder)trans-139.1139.7-175.2-49.80000110.1I246 L258 V299I246-T256 PolarHBondContact N-O 2.83Å; I246-T256 PolarHBondContact O-N 2.79Å; T256-L258 HydrophobicContact CG2-CD2 3.81Å; T256-V299 WeakPolarHBondContact CB-O 3.42Å; T256-V299 WeakPolarHBondContact CG2-O 3.14Å; T256-V299 PolarHBondContact OG1-O 3.05Å
257E97.3Very high89.3Confident88 Ų8864.1 Ų64.141%0.41137%0.365SS..EExtended strand (participates in β ladder)trans-113113.9171.2-178.7172.4164.400109.4T243 K245 K261T243-E257 HydrophobicContact CG2-CG 4.43Å; T243-E257 WeakPolarHBondContact CG2-OE1 3.26Å; K245-E257 HydrophobicContact CG-CG 4.16Å; E257-K261 IonicContact OE1-NZ 2.73Å
258L96.9Very high87.6Confident1 Ų169.2 Ų69.21%0.00540%0.399CS..EExtended strand (participates in β ladder)trans-92.9124.6173.4-46.5178.6000107.9T243 C244 I246 T256 I285 W297 G302T243-L258 CarbonylContact C-O 3.56Å; T243-L258 WeakPolarHBondContact CA-O 3.38Å; T243-L258 WeakPolarHBondContact CB-O 3.35Å; C244-L258 HydrophobicContact CB-CB 4.17Å; C244-L258 HydrophobicContact CB-CD1 4.25Å; C244-L258 PolarHBondContact N-O 3.35Å; C244-L258 WeakPolarHBondContact O-CA 3.29Å; C244-L258 WeakPolarHBondContact O-CB 3.43Å; C244-L258 PolarHBondContact O-N 2.79Å; I246-L258 HydrophobicContact CD1-CD1 4.12Å; I246-L258 HydrophobicContact CD1-CG 4.46Å; T256-L258 HydrophobicContact CG2-CD2 3.81Å; L258-I285 HydrophobicContact CD1-CG2 3.5Å; L258-W297 HydrophobicContact CB-CD2 4.16Å; L258-W297 HydrophobicContact CB-CE3 4.03Å; L258-W297 HydrophobicContact CB-CH2 4.4Å; L258-W297 HydrophobicContact CB-CZ3 4.14Å; L258-W297 HydrophobicContact CD1-CB 3.87Å; L258-W297 HydrophobicContact CD1-CD2 4.03Å; L258-W297 HydrophobicContact CD1-CE3 4.48Å; L258-W297 HydrophobicContact CD1-CG 3.76Å; L258-W297 HydrophobicContact CD2-CB 4.17Å; L258-W297 HydrophobicContact CD2-CD2 4.17Å; L258-W297 HydrophobicContact CD2-CE3 3.82Å; L258-W297 HydrophobicContact CD2-CG 4.36Å; L258-W297 HydrophobicContact CD2-CZ3 4.5Å; L258-W297 HydrophobicContact CG-CD2 4.36Å; L258-W297 HydrophobicContact CG-CE3 4.33Å; L258-G302 VanDerWaalsContact CD2-CA 3.44Å
259S94.9Very high86.5Confident48 Ų4867.4 Ų67.434%0.33640%0.401SS..EExtended strand (participates in β ladder)trans-135.5135.9-174.2174.40000111K261S259-K261 WeakPolarHBondContact OG-CB 3.37Å; S259-K261 WeakPolarHBondContact OG-CG 3.48Å; S259-K261 PolarHBondContact OG-N 2.67Å
260I93Very high85.3Confident11 Ų1172.2 Ų72.26%0.05642%0.417CS..  trans-106.913.3172.461.7171.6000111.9Q242 R270 M273 W297Q242-I260 HydrophobicContact CB-CG1 3.91Å; Q242-I260 WeakPolarHBondContact O-CG1 3.39Å; Q242-I260 PolarHBondContact O-N 2.96Å; Q242-I260 VanDerWaalsContact O-N 3.17Å; I260-R270 WeakPolarHBondContact O-CD 3.32Å; I260-M273 HydrophobicContact CB-CE 4.41Å; I260-M273 HydrophobicContact CD1-CE 3.84Å; I260-M273 HydrophobicContact CG1-CE 3.86Å; I260-M273 HydrophobicContact CG2-CE 3.76Å; I260-W297 HydrophobicContact CG2-CH2 3.88Å; I260-W297 HydrophobicContact CG2-CZ2 3.74Å
261K88.7Confident85Confident89 Ų8968.4 Ų68.439%0.38739%0.392SS..  trans-59.7139177.5-67171.1-174.5156.50110.3D241 Q242 T243 E257 S259D241-K261 WeakPolarHBondContact O-CE 3.42Å; Q242-K261 HydrophobicContact CB-CG 4.02Å; T243-K261 VanDerWaalsContact CG2-NZ 3.3Å; E257-K261 IonicContact OE1-NZ 2.73Å; S259-K261 WeakPolarHBondContact OG-CB 3.37Å; S259-K261 WeakPolarHBondContact OG-CG 3.48Å; S259-K261 PolarHBondContact OG-N 2.67Å
262S80Confident85Confident29 Ų2967.9 Ų67.920%0.20338%0.383CS..  trans-72.8143167.7-171.20000110.6N264 E267S262-N264 PolarHBondContact O-N 3.05Å; S262-N264 PolarHBondContact OG-N 2.64Å; S262-E267 WeakPolarHBondContact CB-OE2 3.32Å; S262-E267 PolarHBondContact OG-OE2 2.88Å
263N73.8Confident85Confident159 Ų15967 Ų6785%0.8538%0.379SS*.SBendtrans-76.2-6.8170.3-68.7-23.3000112.5P265N263-P265 WeakPolarHBondContact O-CD 3.31Å
264N76.5Confident85Confident104 Ų10468 Ų6856%0.55638%0.377SS*.  trans-86.6117.7179.8-71-26.4000111S262 G266 E267S262-N264 PolarHBondContact O-N 3.05Å; S262-N264 PolarHBondContact OG-N 2.64Å; N264-G266 PolarHBondContact O-N 3.42Å; N264-G266 VanDerWaalsContact O-N 3.08Å; N264-E267 HydrophobicContact CB-CB 4.17Å; N264-E267 PolarHBondContact O-N 2.93Å; N264-E267 VanDerWaalsContact O-N 3.1Å
265P67.5Low85Confident138 Ų13864.9 Ų64.990%0.89636%0.36SS*.THydrogen-bonded Turntrans-63.6-18.1-177.1-21.432.1000115N263N263-P265 WeakPolarHBondContact O-CD 3.31Å
266G64Low85Confident79 Ų7961.8 Ų61.881%0.81435%0.345SS*.THydrogen-bonded Turntrans-93.8-3.917900000114.5N264N264-G266 PolarHBondContact O-N 3.42Å; N264-G266 VanDerWaalsContact O-N 3.08Å
267E69.2Low85.1Confident80 Ų8062 Ų6237%0.37435%0.348SS..  trans-86.9118.4180-154.9170.7159.800109.3S262 N264 R270S262-E267 WeakPolarHBondContact CB-OE2 3.32Å; S262-E267 PolarHBondContact OG-OE2 2.88Å; N264-E267 HydrophobicContact CB-CB 4.17Å; N264-E267 PolarHBondContact O-N 2.93Å; N264-E267 VanDerWaalsContact O-N 3.1Å; E267-R270 IonicContact OE1-CZ 3.81Å; E267-R270 VanDerWaalsContact OE1-CZ 3.27Å; E267-R270 IonicContact OE1-NE 3.27Å; E267-R270 PolarHBondContact OE1-NE 2.84Å; E267-R270 IonicContact OE1-NH2 3.86Å; E267-R270 PolarHBondContact OE1-NH2 3.25Å; E267-R270 IonicContact OE2-CZ 4Å; E267-R270 IonicContact OE2-NE 3.82Å; E267-R270 IonicContact OE2-NH2 3.74Å; E267-R270 PolarHBondContact OE2-NH2 3.2Å
268T63.4Low85.1Confident127 Ų12758.4 Ų58.478%0.77933%0.332SS*.  trans-63.8155173.341.80000110.3R270T268-R270 PolarHBondContact O-N 3Å; T268-R270 VanDerWaalsContact O-N 3.15Å
269S73.6Confident85.1Confident57 Ų5758.8 Ų58.840%0.39933%0.334SS..  trans-39.3116.7-175.4174.60000113.7Q242 G271Q242-S269 VanDerWaalsContact NE2-CA 3.29Å; Q242-S269 PolarHBondContact NE2-OG 3.46Å; Q242-S269 VanDerWaalsContact NE2-OG 3.12Å; S269-G271 VanDerWaalsContact C-N 3.27Å; S269-G271 PolarHBondContact O-N 3.08Å
270R73.6Confident85Confident114 Ų11458.5 Ų58.543%0.4334%0.338SS..  trans-64.5-28.9-174.9-77.7-169.1165179.21.9113.9I260 E267 T268 D291I260-R270 WeakPolarHBondContact O-CD 3.32Å; E267-R270 IonicContact OE1-CZ 3.81Å; E267-R270 VanDerWaalsContact OE1-CZ 3.27Å; E267-R270 IonicContact OE1-NE 3.27Å; E267-R270 PolarHBondContact OE1-NE 2.84Å; E267-R270 IonicContact OE1-NH2 3.86Å; E267-R270 PolarHBondContact OE1-NH2 3.25Å; E267-R270 IonicContact OE2-CZ 4Å; E267-R270 IonicContact OE2-NE 3.82Å; E267-R270 IonicContact OE2-NH2 3.74Å; E267-R270 PolarHBondContact OE2-NH2 3.2Å; T268-R270 PolarHBondContact O-N 3Å; T268-R270 VanDerWaalsContact O-N 3.15Å; R270-D291 WeakPolarHBondContact O-CB 3.41Å
271G88.8Confident85Confident7 Ų762.1 Ų62.17%0.07236%0.358CS..  trans160.6161.9177.800000111.2Q242 S269Q242-G271 VanDerWaalsContact CG-O 3.22Å; Q242-G271 WeakPolarHBondContact CG-O 3.45Å; S269-G271 VanDerWaalsContact C-N 3.27Å; S269-G271 PolarHBondContact O-N 3.08Å
272W95.5Very high85.4Confident81 Ų8158 Ų5831%0.30734%0.34SS..  trans-82.8154.7174.2-63.1-3.8000110L224 A240 W274 S289 S290L224-W272 HydrophobicContact CD1-CB 3.93Å; L224-W272 HydrophobicContact CD1-CD2 4.48Å; L224-W272 HydrophobicContact CD1-CE3 3.98Å; A240-W272 HydrophobicContact CB-CB 4.43Å; A240-W272 HydrophobicContact CB-CD2 3.62Å; A240-W272 HydrophobicContact CB-CE3 4.13Å; A240-W272 HydrophobicContact CB-CG 3.74Å; A240-W272 HydrophobicContact CB-CZ2 4.35Å; W272-W274 HydrophobicContact CD2-CZ2 4.33Å; W272-W274 AromaticContact CE3-CH2 3.51Å; W272-W274 HydrophobicContact CE3-CH2 3.51Å; W272-W274 AromaticContact CE3-CZ2 3.48Å; W272-W274 HydrophobicContact CE3-CZ2 3.48Å; W272-W274 VanDerWaalsContact CE3-CZ2 3.48Å; W272-W274 HydrophobicContact CE3-CZ3 4.22Å; W272-W274 AromaticContact CZ3-CH2 3.73Å; W272-W274 HydrophobicContact CZ3-CH2 3.73Å; W272-W274 HydrophobicContact CZ3-CZ2 4.05Å; W272-S289 CarbonylContact O-C 3.56Å; W272-S289 WeakPolarHBondContact O-CA 3.22Å; W272-S289 WeakPolarHBondContact O-CB 3.36Å; W272-S290 PolarHBondContact N-OG 2.84Å; W272-S290 PolarHBondContact O-N 2.81Å
273M97.5Very high86.2Confident0 Ų060.3 Ų60.30%035%0.348CS..EExtended strand (participates in β ladder)trans-92.4105.6169.9-161.167.470.100108L224 C238 S239 C244 I260 T287L224-M273 WeakPolarHBondContact CD1-O 3.28Å; C238-M273 HydrophobicContact CB-CB 4.16Å; C238-M273 HydrophobicContact CB-CG 3.94Å; C238-M273 WeakPolarHBondContact CB-O 3.47Å; S239-M273 PolarHBondContact N-O 3.41Å; S239-M273 WeakPolarHBondContact O-CB 3.34Å; S239-M273 PolarHBondContact O-N 3.27Å; S239-M273 VanDerWaalsContact O-N 3.09Å; C244-M273 HydrophobicContact CB-CG 4.09Å; I260-M273 HydrophobicContact CB-CE 4.41Å; I260-M273 HydrophobicContact CD1-CE 3.84Å; I260-M273 HydrophobicContact CG1-CE 3.86Å; I260-M273 HydrophobicContact CG2-CE 3.76Å; M273-T287 VanDerWaalsContact SD-CB 3.54Å; M273-T287 HydrophobicContact SD-CG2 4.21Å
274W98.1Very high87.3Confident62 Ų6257.2 Ų57.224%0.23533%0.325CS..EExtended strand (participates in β ladder)trans-86.8-48.7-168.7-74.6102.2000113.3L224 R225 W272 A288 S290 V315 V316L224-W274 HydrophobicContact CD1-CD2 4.16Å; L224-W274 HydrophobicContact CD1-CE3 3.88Å; L224-W274 HydrophobicContact CD1-CZ3 4.22Å; L224-W274 HydrophobicContact CD2-CE3 4.45Å; L224-W274 HydrophobicContact CD2-CZ3 4.18Å; R225-W274 WeakPolarHBondContact CB-O 3.34Å; W272-W274 HydrophobicContact CD2-CZ2 4.33Å; W272-W274 AromaticContact CE3-CH2 3.51Å; W272-W274 HydrophobicContact CE3-CH2 3.51Å; W272-W274 AromaticContact CE3-CZ2 3.48Å; W272-W274 HydrophobicContact CE3-CZ2 3.48Å; W272-W274 VanDerWaalsContact CE3-CZ2 3.48Å; W272-W274 HydrophobicContact CE3-CZ3 4.22Å; W272-W274 AromaticContact CZ3-CH2 3.73Å; W272-W274 HydrophobicContact CZ3-CH2 3.73Å; W272-W274 HydrophobicContact CZ3-CZ2 4.05Å; W274-A288 PolarHBondContact N-O 2.93Å; W274-S290 PolarHBondContact NE1-OG 3.11Å; W274-V315 VanDerWaalsContact CD1-O 3.22Å; W274-V316 HydrophobicContact CB-CB 4.43Å; W274-V316 VanDerWaalsContact CB-O 3.28Å; W274-V316 WeakPolarHBondContact CB-O 3.22Å; W274-V316 HydrophobicContact CD2-CB 4.25Å; W274-V316 HydrophobicContact CD2-CG1 4.2Å; W274-V316 HydrophobicContact CG-CB 4.11Å; W274-V316 HydrophobicContact CG-CG1 4.24Å
275D98.1Very high88.3Confident8 Ų852.3 Ų52.34%0.04330%0.299CS..EExtended strand (participates in β ladder)trans-144.4158.1-168.8-159.87.8000111.1R225 T287 A288 L318R225-D275 WeakPolarHBondContact CD-OD1 3.3Å; R225-D275 WeakPolarHBondContact CG-OD1 3.37Å; R225-D275 IonicContact CZ-OD1 3.71Å; R225-D275 IonicContact NE-OD1 3.96Å; R225-D275 PolarHBondContact NE-OD1 3.48Å; R225-D275 IonicContact NH2-OD1 3.07Å; D275-T287 WeakPolarHBondContact O-CA 3.4Å; D275-A288 HydrophobicContact CB-CB 4.38Å; D275-A288 PolarHBondContact O-N 3.18Å; D275-L318 HydrophobicContact CB-CD2 4.14Å; D275-L318 HydrophobicContact CB-CG 4.25Å; D275-L318 PolarHBondContact OD2-N 3.07Å
276C98.1Very high89.8Confident1 Ų145.8 Ų45.81%0.00726%0.257CS..EExtended strand (participates in β ladder)trans-148149.7178.361.20000112.1K227 C238 I285 V286 T287K227-C276 WeakPolarHBondContact CG-O 3.33Å; C238-C276 VanDerWaalsContact SG-CB 3.5Å; C276-I285 HydrophobicContact CB-CD1 3.85Å; C276-I285 HydrophobicContact CB-CG1 4.12Å; C276-V286 CarbonylContact C-O 3.56Å; C276-V286 WeakPolarHBondContact CA-O 3.36Å; C276-T287 HydrophobicContact CB-CG2 4.37Å
277A98.1Very high91.4Very high19 Ų1942 Ų4216%0.15722%0.218CC..EExtended strand (participates in β ladder)trans-142.6138.516700000110.8I285 V286 L318 F320A277-I285 CarbonylContact O-C 3.59Å; A277-I285 WeakPolarHBondContact O-CA 3.31Å; A277-I285 WeakPolarHBondContact O-CG1 3.41Å; A277-V286 PolarHBondContact N-O 3.29Å; A277-V286 PolarHBondContact O-N 2.89Å; A277-L318 HydrophobicContact CB-CD1 3.36Å; A277-F320 HydrophobicContact CB-CB 3.69Å; A277-F320 HydrophobicContact CB-CG 4.47Å
278F97.8Very high92.8Very high13 Ų1338.2 Ų38.26%0.05720%0.2CC..EExtended strand (participates in β ladder)trans-79.1154.5174.1-77.9-82.4000111.2P230 L234 A236 I246 Y284 I285 V299 F320P230-F278 HydrophobicContact CG-CB 4.43Å; L234-F278 HydrophobicContact CB-CE1 4.33Å; L234-F278 HydrophobicContact CB-CZ 4Å; L234-F278 HydrophobicContact CD1-CE1 4.02Å; L234-F278 HydrophobicContact CD1-CZ 4.48Å; A236-F278 HydrophobicContact CB-CE2 3.56Å; A236-F278 HydrophobicContact CB-CZ 3.75Å; I246-F278 HydrophobicContact CG2-CZ 4.44Å; F278-Y284 WeakPolarHBondContact CA-O 3.28Å; F278-I285 HydrophobicContact CD1-CB 4.22Å; F278-I285 HydrophobicContact CD1-CD1 4.43Å; F278-I285 HydrophobicContact CD1-CG1 4.41Å; F278-I285 HydrophobicContact CD2-CD1 4.45Å; F278-I285 HydrophobicContact CE1-CB 4.38Å; F278-I285 HydrophobicContact CE1-CD1 4.12Å; F278-I285 HydrophobicContact CE2-CD1 4.14Å; F278-I285 HydrophobicContact CZ-CD1 3.97Å; F278-V299 HydrophobicContact CD1-CG2 4.19Å; F278-V299 HydrophobicContact CE1-CG2 3.91Å; F278-F320 VanDerWaalsContact O-CD1 3.28Å; F278-F320 WeakPolarHBondContact O-CD1 3.3Å
279S96.2Very high94.4Very high9 Ų932.2 Ų32.26%0.06316%0.163CC..  trans-69.7157.6160.553.80000111.5P230 D281 S282 Q283 Y284P230-S279 WeakPolarHBondContact CG-O 3.11Å; S279-D281 VanDerWaalsContact CB-OD1 3.3Å; S279-D281 WeakPolarHBondContact CB-OD1 3.39Å; S279-D281 PolarHBondContact O-N 2.85Å; S279-D281 PolarHBondContact OG-OD1 2.94Å; S279-S282 WeakPolarHBondContact O-CA 3.33Å; S279-S282 PolarHBondContact O-N 3.08Å; S279-Q283 PolarHBondContact OG-N 3.32Å; S279-Y284 PolarHBondContact N-O 3.38Å; S279-Y284 PolarHBondContact OG-N 3.24Å; S279-Y284 PolarHBondContact OG-O 2.94Å
280G93.3Very high95.5Very high41 Ų4130.9 Ų30.942%0.42315%0.154SC..THydrogen-bonded Turntrans-59.8-24.2179.100000114.1D322G280-D322 WeakPolarHBondContact CA-OD1 3.21Å; G280-D322 VanDerWaalsContact N-CG 3.34Å; G280-D322 PolarHBondContact N-OD1 3.45Å; G280-D322 PolarHBondContact N-OD2 2.82Å
281D94.1Very high96.5Very high88 Ų8827 Ų2747%0.47114%0.142SC..THydrogen-bonded Turntrans-92.12.5173.768.3-2.9000114.1S279 Q283S279-D281 VanDerWaalsContact CB-OD1 3.3Å; S279-D281 WeakPolarHBondContact CB-OD1 3.39Å; S279-D281 PolarHBondContact O-N 2.85Å; S279-D281 PolarHBondContact OG-OD1 2.94Å; D281-Q283 HydrophobicContact CB-CG 4.23Å; D281-Q283 PolarHBondContact O-N 2.96Å; D281-Q283 PolarHBondContact O-NE2 2.96Å; D281-Q283 WeakPolarHBondContact OD1-CB 3.14Å; D281-Q283 PolarHBondContact OD1-N 3.06Å
282S96.6Very high96.8Very high2 Ų229.3 Ų29.31%0.01415%0.152CC..SBendtrans58.510.7-176.4-57.30000115.7S229 P230 D231 S279S229-S282 WeakPolarHBondContact CB-OG 3.49Å; P230-S282 WeakPolarHBondContact CD-OG 3.32Å; D231-S282 PolarHBondContact N-OG 2.8Å; D231-S282 WeakPolarHBondContact OD1-CB 3.34Å; D231-S282 PolarHBondContact OD1-OG 2.91Å; S279-S282 WeakPolarHBondContact O-CA 3.33Å; S279-S282 PolarHBondContact O-N 3.08Å
283Q96.3Very high96.9Very high78 Ų7826.8 Ų26.836%0.36415%0.145SC..SBendtrans-85.1-24.1-177.1-63.1-55.6-5000113.6S279 D281 V299S279-Q283 PolarHBondContact OG-N 3.32Å; D281-Q283 HydrophobicContact CB-CG 4.23Å; D281-Q283 PolarHBondContact O-N 2.96Å; D281-Q283 PolarHBondContact O-NE2 2.96Å; D281-Q283 WeakPolarHBondContact OD1-CB 3.14Å; D281-Q283 PolarHBondContact OD1-N 3.06Å; Q283-V299 WeakPolarHBondContact O-CB 3.3Å; Q283-V299 WeakPolarHBondContact O-CG2 3.47Å; Q283-V299 PolarHBondContact O-N 2.89Å
284Y97.1Very high96.9Very high94 Ų9426.8 Ų26.837%0.36915%0.145SC..EExtended strand (participates in β ladder)trans-125.1156.5-179.6-58.4-78.5000111.2F278 S279 L296 W297 C298 K305F278-Y284 WeakPolarHBondContact CA-O 3.28Å; S279-Y284 PolarHBondContact N-O 3.38Å; S279-Y284 PolarHBondContact OG-N 3.24Å; S279-Y284 PolarHBondContact OG-O 2.94Å; Y284-L296 HydrophobicContact CG-CD1 4.39Å; Y284-W297 VanDerWaalsContact CA-O 3.25Å; Y284-W297 WeakPolarHBondContact CA-O 3.22Å; Y284-W297 WeakPolarHBondContact CD1-O 3.41Å; Y284-C298 HydrophobicContact CD1-CB 4.35Å; Y284-C298 HydrophobicContact CE1-CB 4.23Å; Y284-K305 HydrophobicContact CE1-CG 4.19Å
285I98.1Very high96.9Very high0 Ų024.6 Ų24.60%014%0.136CC..EExtended strand (participates in β ladder)trans-136.4134.4172.2-168.8173000109.1A236 I246 L258 C276 A277 F278 W297 V299A236-I285 HydrophobicContact CB-CD1 3.56Å; I246-I285 HydrophobicContact CD1-CG2 4.26Å; L258-I285 HydrophobicContact CD1-CG2 3.5Å; C276-I285 HydrophobicContact CB-CD1 3.85Å; C276-I285 HydrophobicContact CB-CG1 4.12Å; A277-I285 CarbonylContact O-C 3.59Å; A277-I285 WeakPolarHBondContact O-CA 3.31Å; A277-I285 WeakPolarHBondContact O-CG1 3.41Å; F278-I285 HydrophobicContact CD1-CB 4.22Å; F278-I285 HydrophobicContact CD1-CD1 4.43Å; F278-I285 HydrophobicContact CD1-CG1 4.41Å; F278-I285 HydrophobicContact CD2-CD1 4.45Å; F278-I285 HydrophobicContact CE1-CB 4.38Å; F278-I285 HydrophobicContact CE1-CD1 4.12Å; F278-I285 HydrophobicContact CE2-CD1 4.14Å; F278-I285 HydrophobicContact CZ-CD1 3.97Å; I285-W297 HydrophobicContact CG2-CB 3.83Å; I285-W297 HydrophobicContact CG2-CG 4.38Å; I285-W297 PolarHBondContact N-O 3.08Å; I285-W297 PolarHBondContact O-N 3.29Å; I285-V299 HydrophobicContact CB-CG2 4.19Å; I285-V299 HydrophobicContact CG2-CG2 4.15Å
286V98.3Very high96.9Very high2 Ų225.2 Ų25.21%0.01214%0.14CC..EExtended strand (participates in β ladder)trans-97.6134.7171.2-173.70000108.3L15 C276 A277 R295 L296 Y308 L318 F320L15-V286 HydrophobicContact CD1-CG1 3.89Å; L15-V286 HydrophobicContact CD1-CG2 4.48Å; L15-V286 HydrophobicContact CD2-CG1 4.32Å; C276-V286 CarbonylContact C-O 3.56Å; C276-V286 WeakPolarHBondContact CA-O 3.36Å; A277-V286 PolarHBondContact N-O 3.29Å; A277-V286 PolarHBondContact O-N 2.89Å; V286-R295 CarbonylContact C-O 3.6Å; V286-R295 VanDerWaalsContact CA-O 3.25Å; V286-R295 WeakPolarHBondContact CA-O 3.26Å; V286-L296 HydrophobicContact CG2-CD1 3.65Å; V286-Y308 HydrophobicContact CG1-CE2 4.46Å; V286-L318 HydrophobicContact CG1-CD2 4.37Å; V286-F320 HydrophobicContact CG2-CD2 3.99Å; V286-F320 HydrophobicContact CG2-CE2 4.29Å
287T98.4Very high96.9Very high0 Ų025.5 Ų25.50%014%0.14CC..EExtended strand (participates in β ladder)trans-123.4144.7177.1660000111.3C244 M273 D275 C276 A294 R295 W297C244-T287 HydrophobicContact CB-CG2 4.25Å; M273-T287 VanDerWaalsContact SD-CB 3.54Å; M273-T287 HydrophobicContact SD-CG2 4.21Å; D275-T287 WeakPolarHBondContact O-CA 3.4Å; C276-T287 HydrophobicContact CB-CG2 4.37Å; T287-A294 CarbonylContact O-C 3.56Å; T287-A294 WeakPolarHBondContact O-CA 3.37Å; T287-A294 WeakPolarHBondContact O-CB 3.3Å; T287-R295 PolarHBondContact N-O 2.88Å; T287-R295 PolarHBondContact O-N 3.42Å; T287-W297 PolarHBondContact OG1-NE1 3.46Å
288A98.1Very high96.9Very high0 Ų025.3 Ų25.30%014%0.138CC..EExtended strand (participates in β ladder)trans-109.113417200000111.3W274 D275 V315 L318W274-A288 PolarHBondContact N-O 2.93Å; D275-A288 HydrophobicContact CB-CB 4.38Å; D275-A288 PolarHBondContact O-N 3.18Å; A288-V315 HydrophobicContact CB-CB 4.29Å; A288-V315 HydrophobicContact CB-CG1 3.73Å; A288-L318 HydrophobicContact CB-CB 4.42Å; A288-L318 HydrophobicContact CB-CD2 3.78Å
289S97.3Very high96.9Very high0 Ų024.9 Ų24.90%014%0.136CC..EExtended strand (participates in β ladder)trans-133.7157.5-176.444.20000114.6W272 D291 N292 L293 R295 V315W272-S289 CarbonylContact O-C 3.56Å; W272-S289 WeakPolarHBondContact O-CA 3.22Å; W272-S289 WeakPolarHBondContact O-CB 3.36Å; S289-D291 VanDerWaalsContact CB-OD1 3.31Å; S289-D291 WeakPolarHBondContact CB-OD1 3.3Å; S289-D291 PolarHBondContact O-N 2.79Å; S289-D291 VanDerWaalsContact O-N 3.14Å; S289-D291 PolarHBondContact OG-OD1 3.46Å; S289-N292 PolarHBondContact O-N 2.98Å; S289-L293 PolarHBondContact N-O 3.29Å; S289-L293 VanDerWaalsContact N-O 3.17Å; S289-L293 PolarHBondContact OG-O 2.84Å; S289-L293 VanDerWaalsContact OG-O 3.06Å; S289-R295 PolarHBondContact OG-NH1 2.69Å; S289-R295 VanDerWaalsContact OG-NH1 3.16Å; S289-V315 CarbonylContact C-O 3.58Å; S289-V315 PolarHBondContact O-N 2.7Å
290S96.1Very high96.8Very high30 Ų3030.7 Ų30.721%0.2116%0.163CC..THydrogen-bonded Turntrans-68.5-7.3178.7-42.70000114.6W272 W274 N292 A314W272-S290 PolarHBondContact N-OG 2.84Å; W272-S290 PolarHBondContact O-N 2.81Å; W274-S290 PolarHBondContact NE1-OG 3.11Å; S290-N292 PolarHBondContact O-N 2.85Å; S290-N292 PolarHBondContact O-OD1 2.85Å; S290-A314 WeakPolarHBondContact O-CB 3.44Å
291D94.9Very high96.9Very high32 Ų3232.4 Ų32.417%0.17117%0.165CC..THydrogen-bonded Turntrans-80.818.2176.668.7-10.5000112.8R270 S289 L293 R295R270-D291 WeakPolarHBondContact O-CB 3.41Å; S289-D291 VanDerWaalsContact CB-OD1 3.31Å; S289-D291 WeakPolarHBondContact CB-OD1 3.3Å; S289-D291 PolarHBondContact O-N 2.79Å; S289-D291 VanDerWaalsContact O-N 3.14Å; S289-D291 PolarHBondContact OG-OD1 3.46Å; D291-L293 PolarHBondContact O-N 2.86Å; D291-L293 PolarHBondContact OD1-N 3.04Å; D291-R295 IonicContact OD1-NH1 3.19Å; D291-R295 PolarHBondContact OD1-NH1 2.96Å; D291-R295 IonicContact OD2-CZ 3.66Å; D291-R295 IonicContact OD2-NH1 2.88Å; D291-R295 PolarHBondContact OD2-NH1 3.02Å; D291-R295 IonicContact OD2-NH2 3.6Å; D291-R295 PolarHBondContact OD2-NH2 3.12Å
292N95.7Very high97Very high55 Ų5529.1 Ų29.129%0.29415%0.151SC..SBendtrans70.211.4177.9-44.8-19.2000114.3S289 S290 K313 A314S289-N292 PolarHBondContact O-N 2.98Å; S290-N292 PolarHBondContact O-N 2.85Å; S290-N292 PolarHBondContact O-OD1 2.85Å; N292-K313 VanDerWaalsContact CG-C 3.49Å; N292-K313 WeakPolarHBondContact OD1-CA 3.14Å; N292-K313 PolarHBondContact OD1-O 2.96Å; N292-A314 WeakPolarHBondContact OD1-CA 3.37Å; N292-A314 PolarHBondContact OD1-N 3.43Å
293L96.4Very high97Very high29 Ų2934 Ų3415%0.15217%0.174CC..EExtended strand (participates in β ladder)trans-116.1147.5-176.9-64.1162.1000110.6S289 D291S289-L293 PolarHBondContact N-O 3.29Å; S289-L293 VanDerWaalsContact N-O 3.17Å; S289-L293 PolarHBondContact OG-O 2.84Å; S289-L293 VanDerWaalsContact OG-O 3.06Å; D291-L293 PolarHBondContact O-N 2.86Å; D291-L293 PolarHBondContact OD1-N 3.04Å
294A97.9Very high97Very high0 Ų033.8 Ų33.80%018%0.175CC..EExtended strand (participates in β ladder)trans-106.1151154.700000109.1T17 T287 Y308T17-A294 HydrophobicContact CG2-CB 3.77Å; T287-A294 CarbonylContact O-C 3.56Å; T287-A294 WeakPolarHBondContact O-CA 3.37Å; T287-A294 WeakPolarHBondContact O-CB 3.3Å; A294-Y308 HydrophobicContact CB-CD2 4.04Å; A294-Y308 PolarHBondContact N-O 3.45Å; A294-Y308 WeakPolarHBondContact O-CD2 3.3Å; A294-Y308 PolarHBondContact O-N 3.04Å
295R98.1Very high97Very high16 Ų1633.9 Ų33.96%0.0618%0.177CC..EExtended strand (participates in β ladder)trans-134.6139.3-176.2-66.2-173.3177.685.8-6.6111.3V286 T287 S289 D291 W297 R306 E307V286-R295 CarbonylContact C-O 3.6Å; V286-R295 VanDerWaalsContact CA-O 3.25Å; V286-R295 WeakPolarHBondContact CA-O 3.26Å; T287-R295 PolarHBondContact N-O 2.88Å; T287-R295 PolarHBondContact O-N 3.42Å; S289-R295 PolarHBondContact OG-NH1 2.69Å; S289-R295 VanDerWaalsContact OG-NH1 3.16Å; D291-R295 IonicContact OD1-NH1 3.19Å; D291-R295 PolarHBondContact OD1-NH1 2.96Å; D291-R295 IonicContact OD2-CZ 3.66Å; D291-R295 IonicContact OD2-NH1 2.88Å; D291-R295 PolarHBondContact OD2-NH1 3.02Å; D291-R295 IonicContact OD2-NH2 3.6Å; D291-R295 PolarHBondContact OD2-NH2 3.12Å; R295-W297 HydrophobicContact CB-CZ2 4.09Å; R295-W297 VanDerWaalsContact CB-NE1 3.32Å; R295-W297 HydrophobicContact CG-CZ2 4.48Å; R295-R306 WeakPolarHBondContact CA-O 3.29Å; R295-E307 HydrophobicContact CG-CG 4.2Å; R295-E307 IonicContact CZ-OE1 3.61Å; R295-E307 IonicContact NE-OE1 2.8Å; R295-E307 PolarHBondContact NE-OE1 2.83Å; R295-E307 IonicContact NH2-OE1 3.66Å
296L98.1Very high96.9Very high21 Ų2138.4 Ų38.411%0.1119%0.194CC..EExtended strand (participates in β ladder)trans-98.2124.1170-178.770.9000108.6Y284 V286 K305 R306 Y308Y284-L296 HydrophobicContact CG-CD1 4.39Å; V286-L296 HydrophobicContact CG2-CD1 3.65Å; L296-K305 HydrophobicContact CD2-CB 4.42Å; L296-K305 PolarHBondContact O-N 2.74Å; L296-R306 HydrophobicContact CB-CB 4.07Å; L296-R306 HydrophobicContact CD2-CG 4.35Å; L296-R306 PolarHBondContact N-O 3.23Å; L296-R306 PolarHBondContact O-N 2.78Å; L296-Y308 HydrophobicContact CB-CE2 3.92Å
297W98.4Very high96.8Very high6 Ų643 Ų432%0.02322%0.215CC..EExtended strand (participates in β ladder)trans-116.8146.2-178.5-5179.3000110.4L258 I260 Y284 I285 T287 R295 E303 I304L258-W297 HydrophobicContact CB-CD2 4.16Å; L258-W297 HydrophobicContact CB-CE3 4.03Å; L258-W297 HydrophobicContact CB-CH2 4.4Å; L258-W297 HydrophobicContact CB-CZ3 4.14Å; L258-W297 HydrophobicContact CD1-CB 3.87Å; L258-W297 HydrophobicContact CD1-CD2 4.03Å; L258-W297 HydrophobicContact CD1-CE3 4.48Å; L258-W297 HydrophobicContact CD1-CG 3.76Å; L258-W297 HydrophobicContact CD2-CB 4.17Å; L258-W297 HydrophobicContact CD2-CD2 4.17Å; L258-W297 HydrophobicContact CD2-CE3 3.82Å; L258-W297 HydrophobicContact CD2-CG 4.36Å; L258-W297 HydrophobicContact CD2-CZ3 4.5Å; L258-W297 HydrophobicContact CG-CD2 4.36Å; L258-W297 HydrophobicContact CG-CE3 4.33Å; I260-W297 HydrophobicContact CG2-CH2 3.88Å; I260-W297 HydrophobicContact CG2-CZ2 3.74Å; Y284-W297 VanDerWaalsContact CA-O 3.25Å; Y284-W297 WeakPolarHBondContact CA-O 3.22Å; Y284-W297 WeakPolarHBondContact CD1-O 3.41Å; I285-W297 HydrophobicContact CG2-CB 3.83Å; I285-W297 HydrophobicContact CG2-CG 4.38Å; I285-W297 PolarHBondContact N-O 3.08Å; I285-W297 PolarHBondContact O-N 3.29Å; T287-W297 PolarHBondContact OG1-NE1 3.46Å; R295-W297 HydrophobicContact CB-CZ2 4.09Å; R295-W297 VanDerWaalsContact CB-NE1 3.32Å; R295-W297 HydrophobicContact CG-CZ2 4.48Å; W297-E303 WeakPolarHBondContact CA-O 3.39Å; W297-I304 HydrophobicContact CD2-CG1 3.96Å; W297-I304 HydrophobicContact CE3-CB 4.41Å; W297-I304 HydrophobicContact CE3-CG1 3.46Å; W297-I304 VanDerWaalsContact CE3-CG1 3.46Å; W297-I304 HydrophobicContact CH2-CD1 3.67Å; W297-I304 HydrophobicContact CH2-CG1 3.44Å; W297-I304 VanDerWaalsContact CH2-CG1 3.44Å; W297-I304 HydrophobicContact CZ2-CD1 4.24Å; W297-I304 HydrophobicContact CZ2-CG1 3.92Å; W297-I304 HydrophobicContact CZ3-CD1 3.86Å; W297-I304 HydrophobicContact CZ3-CG1 3.2Å
298C97.8Very high96.8Very high16 Ų1643 Ų4311%0.10822%0.215CC..EExtended strand (participates in β ladder)trans-81.7127163.8178.20000109.1Y284 T301 G302 E303 K305Y284-C298 HydrophobicContact CD1-CB 4.35Å; Y284-C298 HydrophobicContact CE1-CB 4.23Å; C298-T301 WeakPolarHBondContact CB-OG1 3.24Å; C298-G302 WeakPolarHBondContact O-CA 3.26Å; C298-G302 PolarHBondContact O-N 3.09Å; C298-E303 PolarHBondContact N-O 3.42Å; C298-K305 HydrophobicContact CB-CD 4.44Å; C298-K305 HydrophobicContact CB-CG 4.09Å
299V97.1Very high96.7Very high3 Ų347.2 Ų47.22%0.01825%0.245CC..THydrogen-bonded Turntrans-65.2-41-174.6167.40000111.9L234 I246 M255 T256 F278 Q283 I285L234-V299 HydrophobicContact CD1-CG1 3.45Å; L234-V299 VanDerWaalsContact CD1-CG1 3.45Å; I246-V299 HydrophobicContact CD1-CB 4.3Å; I246-V299 HydrophobicContact CD1-CG1 3.93Å; I246-V299 HydrophobicContact CD1-CG2 4.08Å; I246-V299 HydrophobicContact CG2-CG1 4.38Å; M255-V299 HydrophobicContact CE-CG1 4.36Å; T256-V299 WeakPolarHBondContact CB-O 3.42Å; T256-V299 WeakPolarHBondContact CG2-O 3.14Å; T256-V299 PolarHBondContact OG1-O 3.05Å; F278-V299 HydrophobicContact CD1-CG2 4.19Å; F278-V299 HydrophobicContact CE1-CG2 3.91Å; Q283-V299 WeakPolarHBondContact O-CB 3.3Å; Q283-V299 WeakPolarHBondContact O-CG2 3.47Å; Q283-V299 PolarHBondContact O-N 2.89Å; I285-V299 HydrophobicContact CB-CG2 4.19Å; I285-V299 HydrophobicContact CG2-CG2 4.15Å
300E95.4Very high96.5Very high132 Ų13248 Ų4862%0.61725%0.253SS*.THydrogen-bonded Turntrans-71.8-45.3-178.4-64.6-168.5153.100112.9M255M255-E300 HydrophobicContact CE-CG 4.36Å
301T95.6Very high96.6Very high77 Ų7747 Ų4747%0.47225%0.245SC..THydrogen-bonded Turntrans-90.2-20.8-173.668.40000113.3C298 E303C298-T301 WeakPolarHBondContact CB-OG1 3.24Å; T301-E303 PolarHBondContact O-N 3.2Å; T301-E303 WeakPolarHBondContact OG1-CB 3.35Å; T301-E303 WeakPolarHBondContact OG1-CG 3.5Å; T301-E303 PolarHBondContact OG1-N 3.44Å
302G95.2Very high96.6Very high18 Ų1852.6 Ų52.619%0.18627%0.27CS..  trans69.512.6-171.900000114.3L258 C298L258-G302 VanDerWaalsContact CD2-CA 3.44Å; C298-G302 WeakPolarHBondContact O-CA 3.26Å; C298-G302 PolarHBondContact O-N 3.09Å
303E95.9Very high96.6Very high105 Ų10555 Ų5549%0.49128%0.278SS..  trans-83.9140.5-179.8-67.5179.5159.400112.1W297 C298 T301 K305W297-E303 WeakPolarHBondContact CA-O 3.39Å; C298-E303 PolarHBondContact N-O 3.42Å; T301-E303 PolarHBondContact O-N 3.2Å; T301-E303 WeakPolarHBondContact OG1-CB 3.35Å; T301-E303 WeakPolarHBondContact OG1-CG 3.5Å; T301-E303 PolarHBondContact OG1-N 3.44Å; E303-K305 PolarHBondContact O-N 2.99Å; E303-K305 IonicContact OE2-NZ 2.77Å; E303-K305 PolarHBondContact OE2-NZ 2.83Å
304I96.9Very high96.6Very high73 Ų7354.4 Ų54.437%0.37428%0.278SS..EExtended strand (participates in β ladder)trans-68.9113.6167.5-57.2168.2000108W297 R306 E307W297-I304 HydrophobicContact CD2-CG1 3.96Å; W297-I304 HydrophobicContact CE3-CB 4.41Å; W297-I304 HydrophobicContact CE3-CG1 3.46Å; W297-I304 VanDerWaalsContact CE3-CG1 3.46Å; W297-I304 HydrophobicContact CH2-CD1 3.67Å; W297-I304 HydrophobicContact CH2-CG1 3.44Å; W297-I304 VanDerWaalsContact CH2-CG1 3.44Å; W297-I304 HydrophobicContact CZ2-CD1 4.24Å; W297-I304 HydrophobicContact CZ2-CG1 3.92Å; W297-I304 HydrophobicContact CZ3-CD1 3.86Å; W297-I304 HydrophobicContact CZ3-CG1 3.2Å; I304-R306 WeakPolarHBondContact CG2-O 3.48Å; I304-E307 HydrophobicContact CG2-CG 3.77Å
305K97.1Very high96.6Very high97 Ų9754.4 Ų54.442%0.42228%0.278SS..EExtended strand (participates in β ladder)trans-85.7-33.6173.2-63.3-55.6-174-169.30111.5Y284 L296 C298 E303Y284-K305 HydrophobicContact CE1-CG 4.19Å; L296-K305 HydrophobicContact CD2-CB 4.42Å; L296-K305 PolarHBondContact O-N 2.74Å; C298-K305 HydrophobicContact CB-CD 4.44Å; C298-K305 HydrophobicContact CB-CG 4.09Å; E303-K305 PolarHBondContact O-N 2.99Å; E303-K305 IonicContact OE2-NZ 2.77Å; E303-K305 PolarHBondContact OE2-NZ 2.83Å
306R96.4Very high96.6Very high94 Ų9454.3 Ų54.336%0.35528%0.279SS..EExtended strand (participates in β ladder)trans-151.1154.4177.8-62.4-178.6-166.8-90.6-4.6112.7A29 H30 R295 L296 I304A29-R306 WeakPolarHBondContact O-CD 3.22Å; A29-R306 PolarHBondContact O-NE 2.99Å; H30-R306 VanDerWaalsContact C-NH1 3.26Å; H30-R306 PolarHBondContact O-NH1 3.23Å; H30-R306 PolarHBondContact O-NH2 3.13Å; R295-R306 WeakPolarHBondContact CA-O 3.29Å; L296-R306 HydrophobicContact CB-CB 4.07Å; L296-R306 HydrophobicContact CD2-CG 4.35Å; L296-R306 PolarHBondContact N-O 3.23Å; L296-R306 PolarHBondContact O-N 2.78Å; I304-R306 WeakPolarHBondContact CG2-O 3.48Å
307E96.8Very high96.6Very high98 Ų9853.3 Ų53.346%0.45827%0.273SS..EExtended strand (participates in β ladder)trans-120.7133.3169.3-56.3-165.4132.300109.5R295 I304R295-E307 HydrophobicContact CG-CG 4.2Å; R295-E307 IonicContact CZ-OE1 3.61Å; R295-E307 IonicContact NE-OE1 2.8Å; R295-E307 PolarHBondContact NE-OE1 2.83Å; R295-E307 IonicContact NH2-OE1 3.66Å; I304-E307 HydrophobicContact CG2-CG 3.77Å
308Y97.4Very high96.5Very high0 Ų053.3 Ų53.30%027%0.274CS..EExtended strand (participates in β ladder)trans-103.198.2176.8-54.4-81.5000108L15 W27 A29 V286 A294 L296L15-Y308 HydrophobicContact CD2-CD1 4.15Å; L15-Y308 HydrophobicContact CD2-CD2 4.03Å; L15-Y308 HydrophobicContact CD2-CE1 3.7Å; L15-Y308 HydrophobicContact CD2-CE2 3.56Å; L15-Y308 HydrophobicContact CD2-CG 4.31Å; W27-Y308 HydrophobicContact CB-CD1 3.87Å; W27-Y308 HydrophobicContact CB-CE1 4.18Å; W27-Y308 HydrophobicContact CD2-CD1 4.05Å; W27-Y308 HydrophobicContact CD2-CG 4.32Å; W27-Y308 HydrophobicContact CE3-CD1 4Å; W27-Y308 HydrophobicContact CE3-CG 4.42Å; W27-Y308 HydrophobicContact CG-CD1 4.01Å; W27-Y308 HydrophobicContact CG-CG 4.42Å; A29-Y308 WeakPolarHBondContact CA-OH 3.41Å; A29-Y308 PolarHBondContact O-OH 3.47Å; V286-Y308 HydrophobicContact CG1-CE2 4.46Å; A294-Y308 HydrophobicContact CB-CD2 4.04Å; A294-Y308 PolarHBondContact N-O 3.45Å; A294-Y308 WeakPolarHBondContact O-CD2 3.3Å; A294-Y308 PolarHBondContact O-N 3.04Å; L296-Y308 HydrophobicContact CB-CE2 3.92Å
309S95.7Very high96.5Very high90 Ų9052.8 Ų52.863%0.62927%0.271SS*.EExtended strand (participates in β ladder)trans-105.1132.9-177.4-172.20000111.6W27W27-S309 VanDerWaalsContact CH2-O 3.32Å; W27-S309 WeakPolarHBondContact CH2-O 3.47Å; W27-S309 WeakPolarHBondContact CZ3-O 3.42Å
310G94.3Very high96.4Very high16 Ų1654.5 Ų54.517%0.16528%0.278CS..  trans168.5-25.8175.300000114.1R25 Q312R25-G310 PolarHBondContact NH1-O 2.7Å; R25-G310 PolarHBondContact NH2-O 2.91Å; G310-Q312 PolarHBondContact O-NE2 3.19Å
311H96.9Very high96.3Very high9 Ų949.5 Ų49.54%0.04226%0.255CS..  trans-64.7145174.7-77.1-72.9000111.7T17 D21 V315T17-H311 PolarHBondContact O-NE2 3.39Å; T17-H311 PolarHBondContact OG1-CD2 2.88Å; T17-H311 PolarHBondContact OG1-NE2 3.01Å; D21-H311 IonicContact OD1-CE1 3.6Å; D21-H311 IonicContact OD1-ND1 3.34Å; D21-H311 PolarHBondContact OD1-ND1 2.83Å; D21-H311 WeakPolarHBondContact OD2-CA 3.41Å; D21-H311 WeakPolarHBondContact OD2-CB 3.25Å; D21-H311 IonicContact OD2-CE1 2.75Å; D21-H311 IonicContact OD2-CG 3.97Å; D21-H311 IonicContact OD2-ND1 2.91Å; D21-H311 PolarHBondContact OD2-ND1 3.25Å; H311-V315 HydrophobicContact CB-CG2 3.85Å; H311-V315 VanDerWaalsContact CD2-CG2 3.43Å; H311-V315 WeakPolarHBondContact CD2-CG2 3.49Å
312Q95.9Very high95.9Very high149 Ų14948 Ų4870%0.69625%0.245SC*.SBendtrans-97.5-11.5-178.7-61.1-59.1-46.100113.1D21 G310D21-Q312 HydrophobicContact CB-CB 4.26Å; D21-Q312 PolarHBondContact OD2-N 3.43Å; G310-Q312 PolarHBondContact O-NE2 3.19Å
313K96.2Very high95.1Very high105 Ų10550.4 Ų50.446%0.45726%0.258SS..SBendtrans-141.3175.7176.7-61.4-179.7-177.41710109.3Y20 D21 N292 V315Y20-K313 VanDerWaalsContact O-CD 3.3Å; Y20-K313 WeakPolarHBondContact O-CD 3.47Å; Y20-K313 PolarHBondContact O-NZ 2.94Å; D21-K313 HydrophobicContact CB-CB 3.96Å; D21-K313 HydrophobicContact CB-CD 4.48Å; D21-K313 HydrophobicContact CB-CG 4.18Å; N292-K313 VanDerWaalsContact CG-C 3.49Å; N292-K313 WeakPolarHBondContact OD1-CA 3.14Å; N292-K313 PolarHBondContact OD1-O 2.96Å; K313-V315 PolarHBondContact O-N 3.31Å
314A96.3Very high93.5Very high18 Ų1851.5 Ų51.515%0.14927%0.272CS..  trans-52.4135.4-176.700000112.6G19 Y20 S290 N292G19-A314 WeakPolarHBondContact CA-O 3.48Å; Y20-A314 HydrophobicContact CD2-CB 3.89Å; Y20-A314 HydrophobicContact CE2-CB 4.34Å; Y20-A314 PolarHBondContact N-O 2.91Å; Y20-A314 VanDerWaalsContact N-O 3.13Å; S290-A314 WeakPolarHBondContact O-CB 3.44Å; N292-A314 WeakPolarHBondContact OD1-CA 3.37Å; N292-A314 PolarHBondContact OD1-N 3.43Å
315V97.8Very high91.5Very high0 Ų053.6 Ų53.60%028%0.283CS..EExtended strand (participates in β ladder)trans-93.5128.5173.4-170.70000107.5T17 A18 W274 A288 S289 H311 K313T17-V315 HydrophobicContact CG2-CG1 4.46Å; A18-V315 WeakPolarHBondContact O-CG1 3.42Å; W274-V315 VanDerWaalsContact CD1-O 3.22Å; A288-V315 HydrophobicContact CB-CB 4.29Å; A288-V315 HydrophobicContact CB-CG1 3.73Å; S289-V315 CarbonylContact C-O 3.58Å; S289-V315 PolarHBondContact O-N 2.7Å; H311-V315 HydrophobicContact CB-CG2 3.85Å; H311-V315 VanDerWaalsContact CD2-CG2 3.43Å; H311-V315 WeakPolarHBondContact CD2-CG2 3.49Å; K313-V315 PolarHBondContact O-N 3.31Å
316V97.6Very high88.5Confident13 Ų1356 Ų568%0.07934%0.336CS..EExtended strand (participates in β ladder)trans-120.6-19.6-173.5-54.10000113.5A18 Y20 V45 W274A18-V316 PolarHBondContact O-N 3.02Å; Y20-V316 HydrophobicContact CD2-CG1 3.91Å; Y20-V316 HydrophobicContact CE2-CG1 3.36Å; V45-V316 WeakPolarHBondContact O-CG2 3.24Å; W274-V316 HydrophobicContact CB-CB 4.43Å; W274-V316 VanDerWaalsContact CB-O 3.28Å; W274-V316 WeakPolarHBondContact CB-O 3.22Å; W274-V316 HydrophobicContact CD2-CB 4.25Å; W274-V316 HydrophobicContact CD2-CG1 4.2Å; W274-V316 HydrophobicContact CG-CB 4.11Å; W274-V316 HydrophobicContact CG-CG1 4.24Å
317C97.1Very high88.1Confident0 Ų054.2 Ų54.20%034%0.335CS..EExtended strand (participates in β ladder)trans-140.9154179.355.80000111A18 V45A18-C317 PolarHBondContact N-O 3.17Å; A18-C317 VanDerWaalsContact N-O 3.11Å; A18-C317 PolarHBondContact O-N 3.2Å; V45-C317 PolarHBondContact O-SG 3.21Å; V45-C317 VanDerWaalsContact O-SG 3.34Å
318L97.2Very high87.6Confident7 Ų751.8 Ų51.84%0.03733%0.329CS..EExtended strand (participates in β ladder)trans-139.1151.8174.865.793.6000110A16 T17 D275 A277 V286 A288 F320A16-L318 CarbonylContact O-C 3.53Å; A16-L318 VanDerWaalsContact O-CA 3.27Å; A16-L318 WeakPolarHBondContact O-CA 3.42Å; T17-L318 HydrophobicContact CG2-CB 4.26Å; D275-L318 HydrophobicContact CB-CD2 4.14Å; D275-L318 HydrophobicContact CB-CG 4.25Å; D275-L318 PolarHBondContact OD2-N 3.07Å; A277-L318 HydrophobicContact CB-CD1 3.36Å; V286-L318 HydrophobicContact CG1-CD2 4.37Å; A288-L318 HydrophobicContact CB-CB 4.42Å; A288-L318 HydrophobicContact CB-CD2 3.78Å; L318-F320 HydrophobicContact CD1-CB 4.34Å
319A97.1Very high87.1Confident5 Ų554.7 Ų54.74%0.04135%0.347CS..EExtended strand (participates in β ladder)trans-123.9130.5166.100000108.3L15 A16 L48 V50 I57L15-A319 WeakPolarHBondContact CA-O 3.06Å; A16-A319 HydrophobicContact CB-CB 4.48Å; A16-A319 PolarHBondContact N-O 3.23Å; A16-A319 PolarHBondContact O-N 2.54Å; L48-A319 HydrophobicContact CB-CB 3.85Å; V50-A319 HydrophobicContact CG2-CB 4.05Å; I57-A319 HydrophobicContact CD1-CB 3.98Å
320F95.6Very high86.6Confident39 Ų3952.6 Ų52.617%0.17133%0.331CS..EExtended strand (participates in β ladder)trans-131.4129.1179.4-178.5-89.7000108.7V13 I14 L15 A277 F278 V286 L318 D322V13-F320 HydrophobicContact CG1-CD2 4.29Å; V13-F320 HydrophobicContact CG1-CE2 3.46Å; V13-F320 VanDerWaalsContact CG1-CE2 3.46Å; V13-F320 HydrophobicContact CG1-CZ 3.76Å; I14-F320 CarbonylContact O-C 3.59Å; I14-F320 WeakPolarHBondContact O-CA 3.5Å; L15-F320 HydrophobicContact CB-CD2 4.28Å; L15-F320 HydrophobicContact CD1-CD2 4.2Å; A277-F320 HydrophobicContact CB-CB 3.69Å; A277-F320 HydrophobicContact CB-CG 4.47Å; F278-F320 VanDerWaalsContact O-CD1 3.28Å; F278-F320 WeakPolarHBondContact O-CD1 3.3Å; V286-F320 HydrophobicContact CG2-CD2 3.99Å; V286-F320 HydrophobicContact CG2-CE2 4.29Å; L318-F320 HydrophobicContact CD1-CB 4.34Å; F320-D322 HydrophobicContact CE1-CB 3.91Å; F320-D322 HydrophobicContact CZ-CB 3.97Å
321N93.1Very high86.1Confident26 Ų2654.9 Ų54.914%0.13934%0.341CS..EExtended strand (participates in β ladder)trans-146.4119.8176.7-172.8-57.1000109.1V13 I14 V50 S323V13-N321 CarbonylContact C-O 3.55Å; V13-N321 WeakPolarHBondContact CA-O 3.35Å; I14-N321 PolarHBondContact N-O 3.17Å; I14-N321 PolarHBondContact O-N 3.46Å; V50-N321 HydrophobicContact CB-CB 4.4Å; V50-N321 HydrophobicContact CG1-CB 4.37Å; N321-S323 WeakPolarHBondContact OD1-CB 3.38Å; N321-S323 PolarHBondContact OD1-N 3.26Å; N321-S323 PolarHBondContact OD1-OG 3.36Å
322D88.4Confident85.3Confident46 Ų4658 Ų5825%0.24636%0.361CS..  trans-120.818.7174.361.3-7.9000112.2V13 G280 F320 V324V13-D322 HydrophobicContact CG1-CB 4.34Å; V13-D322 HydrophobicContact CG2-CB 3.9Å; G280-D322 WeakPolarHBondContact CA-OD1 3.21Å; G280-D322 VanDerWaalsContact N-CG 3.34Å; G280-D322 PolarHBondContact N-OD1 3.45Å; G280-D322 PolarHBondContact N-OD2 2.82Å; F320-D322 HydrophobicContact CE1-CB 3.91Å; F320-D322 HydrophobicContact CZ-CB 3.97Å; D322-V324 PolarHBondContact O-N 2.89Å
323S77.7Confident84.6Confident68 Ų6851.5 Ų51.548%0.47634%0.337SS..  trans-64.5120178.3-50.30000109.8R54 N321 L325R54-S323 PolarHBondContact NH1-O 2.91Å; N321-S323 WeakPolarHBondContact OD1-CB 3.38Å; N321-S323 PolarHBondContact OD1-N 3.26Å; N321-S323 PolarHBondContact OD1-OG 3.36Å; S323-L325 PolarHBondContact O-N 3.44Å
324V62.6Low83.7Confident128 Ų12847.4 Ų47.478%0.77633%0.328SS*.  trans-71.7121.3169.4-174.60000107.2D322 G326D322-V324 PolarHBondContact O-N 2.89Å; V324-G326 PolarHBondContact O-N 2.68Å
325L53.7Low82.7Confident117 Ų11749.8 Ų49.861%0.61334%0.343SS*.  trans-61.2109.8168-71.3165.6000106.9S323S323-L325 PolarHBondContact O-N 3.44Å
326G34Very low81.3Confident149 Ų14954.4 Ų54.4100%1.53637%0.374SS*.  trans-71.30174.400000112.7V324V324-G326 PolarHBondContact O-N 2.68Å

Retrieved 326 of 326 residues in 414.2 ms (Link to these results)

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