A0A077Z7M9_TRITR Loading...

Glucosamine 6-phosphate N-acetyltransferase

AlphaFold DB , UniProt , Accession A0A077Z7M9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 165 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
1M42.4Very low52Low237 Ų237142.1 Ų142.1100%1.16771%0.708SS**  0124.20-141.7171.7-168.700106.8
2R47.9Very low53Low234 Ų234133.3 Ų133.388%0.88368%0.681SS**  trans-60.2143.5169.3-84.5-176178.6176.3-0.2107.8L4R2-L4 PolarHBondContact O-N 3Å
3P50.2Low54.7Low91 Ų91135.7 Ų135.759%0.59169%0.688SS**  trans-50.8128.9165.9-20.731.2000107.8H5P3-H5 VanDerWaalsContact C-N 3.28Å; P3-H5 PolarHBondContact O-CD2 3.46Å; P3-H5 PolarHBondContact O-N 3.04Å
4L53.5Low56.6Low137 Ų137136.3 Ų136.372%0.71769%0.694SS**  trans-63.6101.6166.8-164.885.3000104.7R2 I6 I20R2-L4 PolarHBondContact O-N 3Å; L4-I6 PolarHBondContact O-N 3.19Å; L4-I20 HydrophobicContact CB-CD1 3.95Å; L4-I20 HydrophobicContact CD2-CD1 4.08Å; L4-I20 HydrophobicContact CG-CD1 4.43Å; L4-I20 WeakPolarHBondContact O-CD1 3.36Å; L4-I20 WeakPolarHBondContact O-CG1 3.36Å
5H51Low58.2Low137 Ų137138.7 Ų138.763%0.63471%0.709SS**  trans-72.1127.7165.3-74.1-85.4000105.1P3 T7P3-H5 VanDerWaalsContact C-N 3.28Å; P3-H5 PolarHBondContact O-CD2 3.46Å; P3-H5 PolarHBondContact O-N 3.04Å; H5-T7 HydrophobicContact CB-CG2 4.15Å; H5-T7 PolarHBondContact O-N 3.32Å
6I55.2Low59.7Low82 Ų82136 Ų13642%0.42170%0.701SS.*  trans-6595.1159.5-56.1160.3000103.6L4 D8 V9 I20L4-I6 PolarHBondContact O-N 3.19Å; I6-D8 PolarHBondContact O-N 3.37Å; I6-V9 HydrophobicContact CB-CG2 3.41Å; I6-V9 VanDerWaalsContact CB-CG2 3.41Å; I6-V9 HydrophobicContact CD1-CG2 3.92Å; I6-V9 HydrophobicContact CG1-CG2 4.28Å; I6-V9 HydrophobicContact CG2-CB 4.37Å; I6-V9 HydrophobicContact CG2-CG1 4.5Å; I6-V9 HydrophobicContact CG2-CG2 3.46Å; I6-V9 VanDerWaalsContact CG2-CG2 3.46Å; I6-V9 PolarHBondContact O-N 2.92Å; I6-I20 HydrophobicContact CD1-CG1 3.94Å; I6-I20 HydrophobicContact CG1-CD1 4.11Å; I6-I20 HydrophobicContact CG1-CG1 3.82Å
7T53.1Low61Low120 Ų120133.9 Ų133.974%0.73670%0.701SS**THydrogen-bonded Turntrans-65.3-12-170.839.20000112.4H5H5-T7 HydrophobicContact CB-CG2 4.15Å; H5-T7 PolarHBondContact O-N 3.32Å
8D50.1Low62.1Low138 Ų138129.8 Ų129.874%0.73869%0.685SS**THydrogen-bonded Turntrans-129.945.4179.7-57.4-60.8000112.7I6 N10I6-D8 PolarHBondContact O-N 3.37Å; D8-N10 PolarHBondContact O-N 2.78Å
9V56.2Low63Low48 Ų48128 Ų12829%0.29168%0.684SS.*  trans-26.487144.5-88.20000116.5I6 K11 S18I6-V9 HydrophobicContact CB-CG2 3.41Å; I6-V9 VanDerWaalsContact CB-CG2 3.41Å; I6-V9 HydrophobicContact CD1-CG2 3.92Å; I6-V9 HydrophobicContact CG1-CG2 4.28Å; I6-V9 HydrophobicContact CG2-CB 4.37Å; I6-V9 HydrophobicContact CG2-CG1 4.5Å; I6-V9 HydrophobicContact CG2-CG2 3.46Å; I6-V9 VanDerWaalsContact CG2-CG2 3.46Å; I6-V9 PolarHBondContact O-N 2.92Å; V9-K11 PolarHBondContact O-N 3.11Å; V9-S18 VanDerWaalsContact CG1-CB 3.45Å; V9-S18 WeakPolarHBondContact CG1-OG 3.31Å; V9-S18 WeakPolarHBondContact CG2-O 3.45Å; V9-S18 WeakPolarHBondContact CG2-OG 3.38Å
10N56.2Low63.8Low140 Ų140126 Ų12675%0.74967%0.673SS**  trans-37112.8154.4-76.4-42.1000108.5D8 G12D8-N10 PolarHBondContact O-N 2.78Å; N10-G12 PolarHBondContact O-N 2.81Å; N10-G12 VanDerWaalsContact O-N 3.11Å
11K56.3Low64.4Low199 Ų199123.3 Ų123.387%0.86566%0.658SS**PPolyproline II helixtrans-64.3116.1168.1-73.5-174.5179-179.70105.8V9V9-K11 PolarHBondContact O-N 3.11Å
12G63.7Low65.8Low37 Ų37115.2 Ų115.238%0.38162%0.619SS.*PPolyproline II helixtrans-65160.6167.800000109.5N10 V16N10-G12 PolarHBondContact O-N 2.81Å; N10-G12 VanDerWaalsContact O-N 3.11Å; G12-V16 VanDerWaalsContact CA-O 3.31Å; G12-V16 WeakPolarHBondContact CA-O 3.47Å; G12-V16 PolarHBondContact N-O 3.38Å
13E75.7Confident66.7Low164 Ų164108.4 Ų108.477%0.76660%0.596SS**SBendtrans-66.6160168-64.2-178.5172.500110.4N15 V16E13-N15 PolarHBondContact O-N 2.51Å; E13-V16 PolarHBondContact O-N 2.84Å
14N81Confident67.3Low144 Ų144109.1 Ų109.177%0.7760%0.599SS**THydrogen-bonded Turntrans58.548.2168.6-55.2-43000115.8V16N14-V16 PolarHBondContact O-N 2.89Å
15N80.1Confident67.8Low173 Ų173106.6 Ų106.693%0.92559%0.587SS**THydrogen-bonded Turntrans63.918.1177.7-55.6-48.6000115E13E13-N15 PolarHBondContact O-N 2.51Å
16V83.2Confident68.5Low95 Ų95100.4 Ų100.458%0.57656%0.558SS**  trans-88128.7173.5-178.30000109.5G12 E13 N14G12-V16 VanDerWaalsContact CA-O 3.31Å; G12-V16 WeakPolarHBondContact CA-O 3.47Å; G12-V16 PolarHBondContact N-O 3.38Å; E13-V16 PolarHBondContact O-N 2.84Å; N14-V16 PolarHBondContact O-N 2.89Å
17S81.3Confident68.9Low100 Ų100101 Ų10170%0.69956%0.561SS**  trans-131.2155.1173.664.30000110.4
18S81Confident69.6Low60 Ų60102.2 Ų102.242%0.4256%0.563SS.*  trans-105.2140.9177.31550000109.1V9V9-S18 VanDerWaalsContact CG1-CB 3.45Å; V9-S18 WeakPolarHBondContact CG1-OG 3.31Å; V9-S18 WeakPolarHBondContact CG2-O 3.45Å; V9-S18 WeakPolarHBondContact CG2-OG 3.38Å
19S78.8Confident71Confident96 Ų9699.3 Ų99.367%0.67156%0.558SS**  trans-149.4158.8176.460.40000110
20I80Confident72.6Confident88 Ų8898.4 Ų98.445%0.45156%0.558SS.*PPolyproline II helixtrans-78124.9166.2-57.2-164.7000107.3L4 I6 D22L4-I20 HydrophobicContact CB-CD1 3.95Å; L4-I20 HydrophobicContact CD2-CD1 4.08Å; L4-I20 HydrophobicContact CG-CD1 4.43Å; L4-I20 WeakPolarHBondContact O-CD1 3.36Å; L4-I20 WeakPolarHBondContact O-CG1 3.36Å; I6-I20 HydrophobicContact CD1-CG1 3.94Å; I6-I20 HydrophobicContact CG1-CD1 4.11Å; I6-I20 HydrophobicContact CG1-CG1 3.82Å; I20-D22 PolarHBondContact O-N 3.23Å
21L75Confident74.1Confident69 Ų6995.1 Ų95.136%0.36154%0.536SS..PPolyproline II helixtrans-58.2122.3176-17265.7000110.2N25 Y31L21-N25 HydrophobicContact CD1-CB 4.12Å; L21-Y31 HydrophobicContact CD2-CD1 4.33Å; L21-Y31 HydrophobicContact CD2-CD2 4.08Å; L21-Y31 HydrophobicContact CD2-CE2 4.28Å; L21-Y31 HydrophobicContact CD2-CG 4.11Å
22D71.7Confident75.7Confident67 Ų6787.2 Ų87.236%0.35850%0.503SS..PPolyproline II helixtrans-83.3166.5170.165.445.6000111.8I20 T24 N25I20-D22 PolarHBondContact O-N 3.23Å; D22-T24 PolarHBondContact O-N 3.15Å; D22-T24 VanDerWaalsContact O-N 3.13Å; D22-T24 WeakPolarHBondContact OD1-CA 3.4Å; D22-T24 PolarHBondContact OD1-N 2.83Å; D22-T24 PolarHBondContact OD1-OG1 3.32Å; D22-N25 WeakPolarHBondContact OD1-CB 3.37Å; D22-N25 PolarHBondContact OD1-N 2.81Å; D22-N25 PolarHBondContact OD1-ND2 3.43Å; D22-N25 PolarHBondContact OD2-ND2 2.81Å
23F68Low77Confident91 Ų9192.2 Ų92.240%0.39952%0.517SS..THydrogen-bonded Turntrans-58.9-22.2-179.8-77-91.4000113.9Y26 L53 R57F23-Y26 WeakPolarHBondContact O-CD1 3.23Å; F23-Y26 WeakPolarHBondContact O-CE1 3.31Å; F23-L53 HydrophobicContact CD1-CD2 3.12Å; F23-L53 HydrophobicContact CD1-CG 3.95Å; F23-L53 HydrophobicContact CE1-CB 4.41Å; F23-L53 HydrophobicContact CE1-CD2 3.23Å; F23-L53 HydrophobicContact CE1-CG 3.49Å; F23-L53 VanDerWaalsContact CE1-CG 3.49Å; F23-L53 HydrophobicContact CG-CD2 3.88Å; F23-L53 HydrophobicContact CZ-CD2 4.08Å; F23-L53 HydrophobicContact CZ-CG 4.11Å; F23-R57 VanDerWaalsContact CZ-NE 3.34Å
24T62.1Low77.8Confident107 Ų10789.6 Ų89.666%0.65651%0.507SS*.THydrogen-bonded Turntrans-95.3-23.7-170.635.40000113.7D22D22-T24 PolarHBondContact O-N 3.15Å; D22-T24 VanDerWaalsContact O-N 3.13Å; D22-T24 WeakPolarHBondContact OD1-CA 3.4Å; D22-T24 PolarHBondContact OD1-N 2.83Å; D22-T24 PolarHBondContact OD1-OG1 3.32Å
25N65Low78.4Confident84 Ų8484.3 Ų84.345%0.44948%0.479SS..SBendtrans-97.41.7-168.8-77.5-38.3000115.9L21 D22 A29L21-N25 HydrophobicContact CD1-CB 4.12Å; D22-N25 WeakPolarHBondContact OD1-CB 3.37Å; D22-N25 PolarHBondContact OD1-N 2.81Å; D22-N25 PolarHBondContact OD1-ND2 3.43Å; D22-N25 PolarHBondContact OD2-ND2 2.81Å; N25-A29 VanDerWaalsContact O-CB 3.29Å; N25-A29 WeakPolarHBondContact O-CB 3.48Å
26Y65.2Low79.1Confident7 Ų778.9 Ų78.93%0.02745%0.454CS..THydrogen-bonded Turntrans-73.5-43-173.571.8-86.1000115.2F23 N28 F46 F49 I50F23-Y26 WeakPolarHBondContact O-CD1 3.23Å; F23-Y26 WeakPolarHBondContact O-CE1 3.31Å; Y26-N28 PolarHBondContact O-N 3.23Å; Y26-F46 HydrophobicContact CE1-CE2 4.18Å; Y26-F46 HydrophobicContact CE2-CD2 4.21Å; Y26-F46 HydrophobicContact CE2-CE2 4.47Å; Y26-F46 AromaticContact CZ-CD2 3.7Å; Y26-F46 AromaticContact CZ-CE2 3.58Å; Y26-F46 WeakPolarHBondContact OH-CD2 3.43Å; Y26-F46 WeakPolarHBondContact OH-CE2 3.38Å; Y26-F46 WeakPolarHBondContact OH-CZ 3.21Å; Y26-F49 VanDerWaalsContact CB-CZ 3.44Å; Y26-F49 HydrophobicContact CD1-CD1 4.01Å; Y26-F49 AromaticContact CD1-CE1 3.52Å; Y26-F49 HydrophobicContact CD1-CE1 3.52Å; Y26-F49 HydrophobicContact CD1-CZ 4.2Å; Y26-F49 AromaticContact CD2-CD1 3.35Å; Y26-F49 HydrophobicContact CD2-CD1 3.35Å; Y26-F49 AromaticContact CD2-CD2 3.82Å; Y26-F49 HydrophobicContact CD2-CD2 3.82Å; Y26-F49 AromaticContact CD2-CE1 3.23Å; Y26-F49 HydrophobicContact CD2-CE1 3.23Å; Y26-F49 AromaticContact CD2-CE2 3.7Å; Y26-F49 HydrophobicContact CD2-CE2 3.7Å; Y26-F49 AromaticContact CD2-CG 3.65Å; Y26-F49 HydrophobicContact CD2-CG 3.65Å; Y26-F49 AromaticContact CD2-CZ 3.42Å; Y26-F49 HydrophobicContact CD2-CZ 3.42Å; Y26-F49 VanDerWaalsContact CD2-CZ 3.42Å; Y26-F49 AromaticContact CE1-CD1 3.83Å; Y26-F49 HydrophobicContact CE1-CD1 3.83Å; Y26-F49 AromaticContact CE1-CE1 3.81Å; Y26-F49 HydrophobicContact CE1-CE1 3.81Å; Y26-F49 HydrophobicContact CE2-CB 3.92Å; Y26-F49 AromaticContact CE2-CD1 3.1Å; Y26-F49 HydrophobicContact CE2-CD1 3.1Å; Y26-F49 AromaticContact CE2-CD2 3.97Å; Y26-F49 HydrophobicContact CE2-CD2 3.97Å; Y26-F49 AromaticContact CE2-CE1 3.52Å; Y26-F49 HydrophobicContact CE2-CE1 3.52Å; Y26-F49 HydrophobicContact CE2-CE2 4.3Å; Y26-F49 AromaticContact CE2-CG 3.37Å; Y26-F49 HydrophobicContact CE2-CG 3.37Å; Y26-F49 HydrophobicContact CE2-CZ 4.11Å; Y26-F49 AromaticContact CG-CD1 3.76Å; Y26-F49 HydrophobicContact CG-CD1 3.76Å; Y26-F49 AromaticContact CG-CE1 3.18Å; Y26-F49 HydrophobicContact CG-CE1 3.18Å; Y26-F49 HydrophobicContact CG-CE2 4.17Å; Y26-F49 HydrophobicContact CG-CG 4.46Å; Y26-F49 AromaticContact CG-CZ 3.43Å; Y26-F49 HydrophobicContact CG-CZ 3.43Å; Y26-F49 VanDerWaalsContact CG-CZ 3.43Å; Y26-F49 AromaticContact CZ-CD1 3.32Å; Y26-F49 AromaticContact CZ-CE1 3.76Å; Y26-I50 HydrophobicContact CE1-CD1 3.79Å; Y26-I50 WeakPolarHBondContact OH-CD1 3.34Å; Y26-I50 VanDerWaalsContact OH-CG1 3.26Å; Y26-I50 WeakPolarHBondContact OH-CG1 3.39Å
27L63.9Low79.7Confident94 Ų9481.9 Ų81.949%0.49246%0.462SS..THydrogen-bonded Turntrans-67.3-39.1-175.8-79.7-172.7000111.7F46L27-F46 HydrophobicContact CD1-CD2 3.35Å; L27-F46 HydrophobicContact CD1-CE2 3.67Å; L27-F46 HydrophobicContact CD2-CD2 4.22Å; L27-F46 HydrophobicContact CG-CD2 3.91Å; L27-F46 HydrophobicContact CG-CE2 4.26Å
28N67.2Low80.3Confident146 Ų14683.5 Ų83.578%0.78146%0.462SS*.THydrogen-bonded Turntrans-89.1-16.6-166.9-63.5-27000113.1Y26Y26-N28 PolarHBondContact O-N 3.23Å
29A80.4Confident80.9Confident77 Ų7783.1 Ų83.164%0.63646%0.457SS*.THydrogen-bonded Turntrans-96.38-174.200000114.4N25 Y31N25-A29 VanDerWaalsContact O-CB 3.29Å; N25-A29 WeakPolarHBondContact O-CB 3.48Å; A29-Y31 PolarHBondContact O-N 3.06Å
30G87.9Confident81.7Confident28 Ų2883.6 Ų83.629%0.28945%0.452SS..THydrogen-bonded Turntrans72.722.8-179.700000114.5L32 E33 L34G30-L32 PolarHBondContact O-N 3.24Å; G30-E33 PolarHBondContact O-N 3.41Å; G30-L34 WeakPolarHBondContact O-CB 3.48Å; G30-L34 PolarHBondContact O-N 3.21Å
31Y89.4Confident82.3Confident71 Ų7181.3 Ų81.328%0.27844%0.441SS..Hα-helixtrans-58.1-46.8-175.1176.5-110.2000113.5L21 A29 L34 L35 F49 F86L21-Y31 HydrophobicContact CD2-CD1 4.33Å; L21-Y31 HydrophobicContact CD2-CD2 4.08Å; L21-Y31 HydrophobicContact CD2-CE2 4.28Å; L21-Y31 HydrophobicContact CD2-CG 4.11Å; A29-Y31 PolarHBondContact O-N 3.06Å; Y31-L34 PolarHBondContact O-N 3.46Å; Y31-L35 HydrophobicContact CD1-CD1 4.22Å; Y31-L35 HydrophobicContact CE1-CD1 3.58Å; Y31-L35 HydrophobicContact CE1-CG 4.4Å; Y31-L35 HydrophobicContact CE2-CD1 4.25Å; Y31-L35 HydrophobicContact CE2-CG 4.32Å; Y31-L35 WeakPolarHBondContact O-CG 3.45Å; Y31-L35 PolarHBondContact O-N 2.96Å; Y31-F49 AromaticContact CD1-CE2 3.79Å; Y31-F49 HydrophobicContact CD1-CE2 3.79Å; Y31-F49 HydrophobicContact CD1-CZ 4.17Å; Y31-F49 AromaticContact CE1-CE2 3.84Å; Y31-F49 HydrophobicContact CE1-CE2 3.84Å; Y31-F49 HydrophobicContact CE1-CZ 4.21Å; Y31-F86 HydrophobicContact CE1-CB 4.23Å; Y31-F86 HydrophobicContact CE1-CD2 4.17Å; Y31-F86 HydrophobicContact CE1-CG 4.16Å
32L89.7Confident83.2Confident33 Ų3379.1 Ų79.117%0.17344%0.435CS..Hα-helixtrans-69.8-37.4179.3-65.6177.1000112.2G30 L34 L35 S36 V44 F49 F86G30-L32 PolarHBondContact O-N 3.24Å; L32-L34 VanDerWaalsContact C-N 3.33Å; L32-L35 PolarHBondContact O-N 3.47Å; L32-S36 PolarHBondContact O-N 3.16Å; L32-V44 HydrophobicContact CD1-CB 3.97Å; L32-V44 HydrophobicContact CD1-CG1 3.85Å; L32-V44 HydrophobicContact CD2-CG1 4.29Å; L32-F49 HydrophobicContact CD2-CD2 4.14Å; L32-F49 HydrophobicContact CD2-CE2 4.19Å; L32-F86 HydrophobicContact CD2-CB 4.35Å
33E90.6Very high84.1Confident143 Ų14382.9 Ų82.967%0.66846%0.455SS*.Hα-helixtrans-61.9-42.5174-175179.9177.800110.7G30 S36G30-E33 PolarHBondContact O-N 3.41Å; E33-S36 WeakPolarHBondContact O-CB 3.44Å; E33-S36 PolarHBondContact O-N 2.85Å; E33-S36 PolarHBondContact O-OG 2.96Å
34L92.4Very high85.2Confident109 Ų10979.9 Ų79.957%0.57144%0.444SS*.Hα-helixtrans-62.4-44.9174.7-177.763.3000111.9G30 Y31 L32 S36 Q37G30-L34 WeakPolarHBondContact O-CB 3.48Å; G30-L34 PolarHBondContact O-N 3.21Å; Y31-L34 PolarHBondContact O-N 3.46Å; L32-L34 VanDerWaalsContact C-N 3.33Å; L34-S36 PolarHBondContact O-N 2.95Å; L34-Q37 WeakPolarHBondContact O-CB 3.45Å; L34-Q37 PolarHBondContact O-N 3.09Å; L34-Q37 VanDerWaalsContact O-N 3.15Å
35L93.2Very high86.5Confident32 Ų3277.4 Ų77.417%0.16843%0.431CS..Hα-helixtrans-62.1-25.3176.6-73.6-177.5000113.2Y31 L32 Q37 L38 T39 I41 F86 I87Y31-L35 HydrophobicContact CD1-CD1 4.22Å; Y31-L35 HydrophobicContact CE1-CD1 3.58Å; Y31-L35 HydrophobicContact CE1-CG 4.4Å; Y31-L35 HydrophobicContact CE2-CD1 4.25Å; Y31-L35 HydrophobicContact CE2-CG 4.32Å; Y31-L35 WeakPolarHBondContact O-CG 3.45Å; Y31-L35 PolarHBondContact O-N 2.96Å; L32-L35 PolarHBondContact O-N 3.47Å; L35-Q37 PolarHBondContact O-N 2.96Å; L35-L38 WeakPolarHBondContact O-CB 3.2Å; L35-L38 PolarHBondContact O-N 3.15Å; L35-T39 PolarHBondContact O-N 2.92Å; L35-I41 HydrophobicContact CB-CG2 4.08Å; L35-F86 HydrophobicContact CD1-CB 3.91Å; L35-I87 HydrophobicContact CB-CG2 4.26Å; L35-I87 HydrophobicContact CD1-CG2 4.27Å
36S94.4Very high87.6Confident59 Ų5978.7 Ų78.741%0.41343%0.433SS..Hα-helixtrans-64.9-21.3176.880.60000113.7L32 E33 L34 L38 T39L32-S36 PolarHBondContact O-N 3.16Å; E33-S36 WeakPolarHBondContact O-CB 3.44Å; E33-S36 PolarHBondContact O-N 2.85Å; E33-S36 PolarHBondContact O-OG 2.96Å; L34-S36 PolarHBondContact O-N 2.95Å; S36-L38 VanDerWaalsContact C-N 3.26Å; S36-L38 PolarHBondContact O-N 3.21Å; S36-T39 WeakPolarHBondContact CA-O 3.37Å
37Q96.6Very high88.8Confident158 Ų15884.2 Ų84.274%0.73846%0.463SS*.THydrogen-bonded Turntrans-74-19.7172.5-58.2-176.521.600112.5L34 L35L34-Q37 WeakPolarHBondContact O-CB 3.45Å; L34-Q37 PolarHBondContact O-N 3.09Å; L34-Q37 VanDerWaalsContact O-N 3.15Å; L35-Q37 PolarHBondContact O-N 2.96Å
38L94.1Very high90.1Very high135 Ų13583.5 Ų83.571%0.70746%0.459SS*.THydrogen-bonded Turntrans-85.8-45.2178.2179.663.9000111.5L35 S36L35-L38 WeakPolarHBondContact O-CB 3.2Å; L35-L38 PolarHBondContact O-N 3.15Å; S36-L38 VanDerWaalsContact C-N 3.26Å; S36-L38 PolarHBondContact O-N 3.21Å
39T94.2Very high91.2Very high52 Ų5276.8 Ų76.832%0.31942%0.423SS..SBendtrans-168.7-178.3-177.4-1650000111.1L35 S36 I41 I87L35-T39 PolarHBondContact O-N 2.92Å; S36-T39 WeakPolarHBondContact CA-O 3.37Å; T39-I41 PolarHBondContact O-N 3.02Å; T39-I87 HydrophobicContact CG2-CB 3.8Å; T39-I87 HydrophobicContact CG2-CD1 3.5Å; T39-I87 HydrophobicContact CG2-CG1 4.22Å; T39-I87 HydrophobicContact CG2-CG2 3.76Å
40D94.2Very high91.6Very high105 Ų10575.1 Ų75.156%0.56140%0.403SS*.  trans-64122174.9177.542000111.8G42 H88D40-G42 PolarHBondContact OD1-N 3.12Å; D40-H88 PolarHBondContact O-N 3.02Å; D40-H88 PolarHBondContact O-ND1 3.28Å
41I93.7Very high91.7Very high40 Ų4075 Ų7521%0.20540%0.402CS..  trans-85.5-26.8176.258.5165.7000112.1L35 T39 I87 H88 S89L35-I41 HydrophobicContact CB-CG2 4.08Å; T39-I41 PolarHBondContact O-N 3.02Å; I41-I87 HydrophobicContact CG2-CG2 4.27Å; I41-H88 PolarHBondContact O-N 3.47Å; I41-S89 PolarHBondContact O-N 2.88Å
42G92.7Very high91.8Very high23 Ų2371.8 Ų71.824%0.23739%0.39CS..  trans58.4-156.1-16800000113.8D40D40-G42 PolarHBondContact OD1-N 3.12Å
43N91Very high91.7Very high146 Ų14671.5 Ų71.578%0.78139%0.389SS*.  trans-92.9108.2-179.1-71.5-32.8000110.8S89N43-S89 PolarHBondContact N-OG 3.17Å
44V91.3Very high91.6Very high29 Ų2968.9 Ų68.918%0.17638%0.378CS..  trans-110.9104.9178179.40000109.6L32 F49L32-V44 HydrophobicContact CD1-CB 3.97Å; L32-V44 HydrophobicContact CD1-CG1 3.85Å; L32-V44 HydrophobicContact CD2-CG1 4.29Å; V44-F49 HydrophobicContact CG1-CB 4.01Å; V44-F49 HydrophobicContact CG1-CD2 4.28Å
45S90Very high91.5Very high55 Ų5567.9 Ų67.939%0.38537%0.37SS..  trans-75.1162.6169.769.10000111.1D47 N48 F49S45-D47 VanDerWaalsContact C-N 3.27Å; S45-D47 PolarHBondContact O-N 3.3Å; S45-N48 PolarHBondContact O-N 3.32Å; S45-N48 WeakPolarHBondContact OG-CB 3.33Å; S45-N48 PolarHBondContact OG-N 2.72Å; S45-N48 VanDerWaalsContact OG-N 3.11Å; S45-F49 PolarHBondContact O-N 2.84Å
46F87Confident91.2Very high111 Ų11169 Ų6949%0.48738%0.377SS..Hα-helixtrans-53.3-45.8172.1-179.2-96.2000111.9Y26 L27 F49 I50Y26-F46 HydrophobicContact CE1-CE2 4.18Å; Y26-F46 HydrophobicContact CE2-CD2 4.21Å; Y26-F46 HydrophobicContact CE2-CE2 4.47Å; Y26-F46 AromaticContact CZ-CD2 3.7Å; Y26-F46 AromaticContact CZ-CE2 3.58Å; Y26-F46 WeakPolarHBondContact OH-CD2 3.43Å; Y26-F46 WeakPolarHBondContact OH-CE2 3.38Å; Y26-F46 WeakPolarHBondContact OH-CZ 3.21Å; L27-F46 HydrophobicContact CD1-CD2 3.35Å; L27-F46 HydrophobicContact CD1-CE2 3.67Å; L27-F46 HydrophobicContact CD2-CD2 4.22Å; L27-F46 HydrophobicContact CG-CD2 3.91Å; L27-F46 HydrophobicContact CG-CE2 4.26Å; F46-F49 WeakPolarHBondContact O-CB 3.41Å; F46-F49 PolarHBondContact O-N 3.29Å; F46-I50 HydrophobicContact CD1-CG1 4.23Å; F46-I50 HydrophobicContact CE1-CG1 3.86Å; F46-I50 HydrophobicContact CE2-CG1 4.48Å; F46-I50 HydrophobicContact CZ-CD1 4.34Å; F46-I50 HydrophobicContact CZ-CG1 4.01Å; F46-I50 WeakPolarHBondContact O-CG1 3.47Å; F46-I50 PolarHBondContact O-N 2.97Å
47D90.5Very high90.9Very high123 Ų12373.4 Ų73.466%0.65838%0.384SS*.Hα-helixtrans-65.5-41.4-179.5-63.9-24.2000112.2S45 F49 I50 G51S45-D47 VanDerWaalsContact C-N 3.27Å; S45-D47 PolarHBondContact O-N 3.3Å; D47-F49 VanDerWaalsContact C-N 3.3Å; D47-F49 PolarHBondContact O-N 2.97Å; D47-I50 PolarHBondContact O-N 3.37Å; D47-G51 PolarHBondContact O-N 2.97Å
48N91.3Very high90.4Very high78 Ų7869.2 Ų69.242%0.41737%0.37SS..Hα-helixtrans-63.1-40.7175.8-73.5-6.3000110.9S45 T52 C90S45-N48 PolarHBondContact O-N 3.32Å; S45-N48 WeakPolarHBondContact OG-CB 3.33Å; S45-N48 PolarHBondContact OG-N 2.72Å; S45-N48 VanDerWaalsContact OG-N 3.11Å; N48-T52 VanDerWaalsContact O-CB 3.28Å; N48-T52 WeakPolarHBondContact O-CB 3.35Å; N48-T52 PolarHBondContact O-N 2.83Å; N48-T52 PolarHBondContact O-OG1 3.48Å; N48-C90 HydrophobicContact CB-CB 4.4Å
49F89.7Confident90Very high5 Ų569.1 Ų69.12%0.02237%0.37CS..Hα-helixtrans-61.9-52.4176.5-172.9-80.5000111.4Y26 Y31 L32 V44 S45 F46 D47 G51 T52 L53 F86Y26-F49 VanDerWaalsContact CB-CZ 3.44Å; Y26-F49 HydrophobicContact CD1-CD1 4.01Å; Y26-F49 AromaticContact CD1-CE1 3.52Å; Y26-F49 HydrophobicContact CD1-CE1 3.52Å; Y26-F49 HydrophobicContact CD1-CZ 4.2Å; Y26-F49 AromaticContact CD2-CD1 3.35Å; Y26-F49 HydrophobicContact CD2-CD1 3.35Å; Y26-F49 AromaticContact CD2-CD2 3.82Å; Y26-F49 HydrophobicContact CD2-CD2 3.82Å; Y26-F49 AromaticContact CD2-CE1 3.23Å; Y26-F49 HydrophobicContact CD2-CE1 3.23Å; Y26-F49 AromaticContact CD2-CE2 3.7Å; Y26-F49 HydrophobicContact CD2-CE2 3.7Å; Y26-F49 AromaticContact CD2-CG 3.65Å; Y26-F49 HydrophobicContact CD2-CG 3.65Å; Y26-F49 AromaticContact CD2-CZ 3.42Å; Y26-F49 HydrophobicContact CD2-CZ 3.42Å; Y26-F49 VanDerWaalsContact CD2-CZ 3.42Å; Y26-F49 AromaticContact CE1-CD1 3.83Å; Y26-F49 HydrophobicContact CE1-CD1 3.83Å; Y26-F49 AromaticContact CE1-CE1 3.81Å; Y26-F49 HydrophobicContact CE1-CE1 3.81Å; Y26-F49 HydrophobicContact CE2-CB 3.92Å; Y26-F49 AromaticContact CE2-CD1 3.1Å; Y26-F49 HydrophobicContact CE2-CD1 3.1Å; Y26-F49 AromaticContact CE2-CD2 3.97Å; Y26-F49 HydrophobicContact CE2-CD2 3.97Å; Y26-F49 AromaticContact CE2-CE1 3.52Å; Y26-F49 HydrophobicContact CE2-CE1 3.52Å; Y26-F49 HydrophobicContact CE2-CE2 4.3Å; Y26-F49 AromaticContact CE2-CG 3.37Å; Y26-F49 HydrophobicContact CE2-CG 3.37Å; Y26-F49 HydrophobicContact CE2-CZ 4.11Å; Y26-F49 AromaticContact CG-CD1 3.76Å; Y26-F49 HydrophobicContact CG-CD1 3.76Å; Y26-F49 AromaticContact CG-CE1 3.18Å; Y26-F49 HydrophobicContact CG-CE1 3.18Å; Y26-F49 HydrophobicContact CG-CE2 4.17Å; Y26-F49 HydrophobicContact CG-CG 4.46Å; Y26-F49 AromaticContact CG-CZ 3.43Å; Y26-F49 HydrophobicContact CG-CZ 3.43Å; Y26-F49 VanDerWaalsContact CG-CZ 3.43Å; Y26-F49 AromaticContact CZ-CD1 3.32Å; Y26-F49 AromaticContact CZ-CE1 3.76Å; Y31-F49 AromaticContact CD1-CE2 3.79Å; Y31-F49 HydrophobicContact CD1-CE2 3.79Å; Y31-F49 HydrophobicContact CD1-CZ 4.17Å; Y31-F49 AromaticContact CE1-CE2 3.84Å; Y31-F49 HydrophobicContact CE1-CE2 3.84Å; Y31-F49 HydrophobicContact CE1-CZ 4.21Å; L32-F49 HydrophobicContact CD2-CD2 4.14Å; L32-F49 HydrophobicContact CD2-CE2 4.19Å; V44-F49 HydrophobicContact CG1-CB 4.01Å; V44-F49 HydrophobicContact CG1-CD2 4.28Å; S45-F49 PolarHBondContact O-N 2.84Å; F46-F49 WeakPolarHBondContact O-CB 3.41Å; F46-F49 PolarHBondContact O-N 3.29Å; D47-F49 VanDerWaalsContact C-N 3.3Å; D47-F49 PolarHBondContact O-N 2.97Å; F49-G51 VanDerWaalsContact C-N 3.34Å; F49-G51 PolarHBondContact O-N 3.36Å; F49-T52 WeakPolarHBondContact O-CB 3.5Å; F49-T52 PolarHBondContact O-N 3.02Å; F49-L53 HydrophobicContact CE1-CD2 4.32Å; F49-L53 PolarHBondContact O-N 3.19Å; F49-F86 HydrophobicContact CD1-CE1 4.11Å; F49-F86 AromaticContact CD2-CD1 3.37Å; F49-F86 HydrophobicContact CD2-CD1 3.37Å; F49-F86 AromaticContact CD2-CE1 3.67Å; F49-F86 HydrophobicContact CD2-CE1 3.67Å; F49-F86 HydrophobicContact CD2-CG 4.34Å; F49-F86 AromaticContact CE1-CE1 3.96Å; F49-F86 HydrophobicContact CE1-CE1 3.96Å; F49-F86 AromaticContact CE2-CD1 3.31Å; F49-F86 HydrophobicContact CE2-CD1 3.31Å; F49-F86 AromaticContact CE2-CE1 3.51Å; F49-F86 HydrophobicContact CE2-CE1 3.51Å; F49-F86 AromaticContact CE2-CG 3.97Å; F49-F86 HydrophobicContact CE2-CG 3.97Å; F49-F86 HydrophobicContact CE2-CZ 4.33Å; F49-F86 HydrophobicContact CG-CD1 4.07Å; F49-F86 AromaticContact CG-CE1 3.96Å; F49-F86 HydrophobicContact CG-CE1 3.96Å; F49-F86 AromaticContact CZ-CD1 3.96Å; F49-F86 HydrophobicContact CZ-CD1 3.96Å; F49-F86 AromaticContact CZ-CE1 3.66Å; F49-F86 HydrophobicContact CZ-CE1 3.66Å; F49-F86 HydrophobicContact CZ-CZ 4.16Å
50I88.8Confident90.1Very high43 Ų4368.4 Ų68.422%0.22137%0.365CS..Hα-helixtrans-61.2-44.4179-66.9-59.3000110.8Y26 F46 D47 T52 L53 I54Y26-I50 HydrophobicContact CE1-CD1 3.79Å; Y26-I50 WeakPolarHBondContact OH-CD1 3.34Å; Y26-I50 VanDerWaalsContact OH-CG1 3.26Å; Y26-I50 WeakPolarHBondContact OH-CG1 3.39Å; F46-I50 HydrophobicContact CD1-CG1 4.23Å; F46-I50 HydrophobicContact CE1-CG1 3.86Å; F46-I50 HydrophobicContact CE2-CG1 4.48Å; F46-I50 HydrophobicContact CZ-CD1 4.34Å; F46-I50 HydrophobicContact CZ-CG1 4.01Å; F46-I50 WeakPolarHBondContact O-CG1 3.47Å; F46-I50 PolarHBondContact O-N 2.97Å; D47-I50 PolarHBondContact O-N 3.37Å; I50-T52 PolarHBondContact O-N 3.46Å; I50-L53 PolarHBondContact O-N 3.38Å; I50-I54 HydrophobicContact CG2-CD1 3.78Å; I50-I54 HydrophobicContact CG2-CG1 4.45Å; I50-I54 WeakPolarHBondContact O-CG1 3.3Å; I50-I54 PolarHBondContact O-N 3.5Å
51G91Very high90.2Very high26 Ų2668.9 Ų68.927%0.26836%0.36SS..Hα-helixtrans-57.5-46.4176.200000112.5D47 F49 L53 I54 Q55D47-G51 PolarHBondContact O-N 2.97Å; F49-G51 VanDerWaalsContact C-N 3.34Å; F49-G51 PolarHBondContact O-N 3.36Å; G51-L53 VanDerWaalsContact C-N 3.33Å; G51-L53 PolarHBondContact O-N 2.94Å; G51-I54 PolarHBondContact O-N 2.82Å; G51-Q55 WeakPolarHBondContact O-CB 3.37Å; G51-Q55 VanDerWaalsContact O-CG 3.27Å; G51-Q55 WeakPolarHBondContact O-CG 3.35Å; G51-Q55 PolarHBondContact O-N 2.82Å
52T91.1Very high90.3Very high3 Ų370.3 Ų70.32%0.01836%0.364CS..Hα-helixtrans-60.5-41176.4-61.80000112N48 F49 I50 Q55 N56 H84 K85 F86 C90N48-T52 VanDerWaalsContact O-CB 3.28Å; N48-T52 WeakPolarHBondContact O-CB 3.35Å; N48-T52 PolarHBondContact O-N 2.83Å; N48-T52 PolarHBondContact O-OG1 3.48Å; F49-T52 WeakPolarHBondContact O-CB 3.5Å; F49-T52 PolarHBondContact O-N 3.02Å; I50-T52 PolarHBondContact O-N 3.46Å; T52-Q55 PolarHBondContact O-N 2.98Å; T52-N56 PolarHBondContact O-N 2.82Å; T52-N56 PolarHBondContact O-ND2 2.8Å; T52-N56 VanDerWaalsContact O-ND2 3.09Å; T52-H84 HydrophobicContact CG2-CB 3.94Å; T52-K85 WeakPolarHBondContact CG2-O 3.32Å; T52-F86 HydrophobicContact CG2-CD1 3.74Å; T52-F86 HydrophobicContact CG2-CE1 3.54Å; T52-F86 HydrophobicContact CG2-CE2 4.41Å; T52-F86 HydrophobicContact CG2-CG 4.28Å; T52-F86 HydrophobicContact CG2-CZ 3.9Å; T52-C90 VanDerWaalsContact OG1-CB 3.26Å; T52-C90 WeakPolarHBondContact OG1-CB 3.49Å; T52-C90 PolarHBondContact OG1-SG 2.88Å
53L87.6Confident90.6Very high27 Ų2774.6 Ų74.614%0.14138%0.38CS..Hα-helixtrans-69-36.9179.7-175.658.8000112.2F23 F49 I50 G51 R57 F86F23-L53 HydrophobicContact CD1-CD2 3.12Å; F23-L53 HydrophobicContact CD1-CG 3.95Å; F23-L53 HydrophobicContact CE1-CB 4.41Å; F23-L53 HydrophobicContact CE1-CD2 3.23Å; F23-L53 HydrophobicContact CE1-CG 3.49Å; F23-L53 VanDerWaalsContact CE1-CG 3.49Å; F23-L53 HydrophobicContact CG-CD2 3.88Å; F23-L53 HydrophobicContact CZ-CD2 4.08Å; F23-L53 HydrophobicContact CZ-CG 4.11Å; F49-L53 HydrophobicContact CE1-CD2 4.32Å; F49-L53 PolarHBondContact O-N 3.19Å; I50-L53 PolarHBondContact O-N 3.38Å; G51-L53 VanDerWaalsContact C-N 3.33Å; G51-L53 PolarHBondContact O-N 2.94Å; L53-R57 WeakPolarHBondContact O-CG 3.43Å; L53-F86 HydrophobicContact CB-CE1 4.34Å; L53-F86 HydrophobicContact CB-CZ 4.07Å; L53-F86 HydrophobicContact CD1-CZ 4.15Å
54I88.7Confident90.9Very high88 Ų8869.1 Ų69.145%0.45135%0.351SS..Hα-helixtrans-67.7-48.1173.2-66.8167.1000109.8I50 G51 N56 R57 T58I50-I54 HydrophobicContact CG2-CD1 3.78Å; I50-I54 HydrophobicContact CG2-CG1 4.45Å; I50-I54 WeakPolarHBondContact O-CG1 3.3Å; I50-I54 PolarHBondContact O-N 3.5Å; G51-I54 PolarHBondContact O-N 2.82Å; I54-N56 VanDerWaalsContact C-N 3.34Å; I54-N56 PolarHBondContact O-N 2.9Å; I54-R57 WeakPolarHBondContact O-CA 3.46Å; I54-R57 WeakPolarHBondContact O-CB 3.48Å; I54-R57 PolarHBondContact O-N 3.4Å; I54-T58 PolarHBondContact O-N 3.33Å; I54-T58 PolarHBondContact O-OG1 3.29Å
55Q90.4Very high91.3Very high87 Ų8771.1 Ų71.141%0.40736%0.364SS..Hα-helixtrans-58.7-41.3179.4-76.5174.2-17.600112.6G51 T52 R57 T58 T60 H84G51-Q55 WeakPolarHBondContact O-CB 3.37Å; G51-Q55 VanDerWaalsContact O-CG 3.27Å; G51-Q55 WeakPolarHBondContact O-CG 3.35Å; G51-Q55 PolarHBondContact O-N 2.82Å; T52-Q55 PolarHBondContact O-N 2.98Å; Q55-R57 PolarHBondContact O-N 2.86Å; Q55-T58 CarbonylContact O-C 3.51Å; Q55-T58 PolarHBondContact O-N 2.59Å; Q55-T60 VanDerWaalsContact O-CG2 3.23Å; Q55-T60 WeakPolarHBondContact O-CG2 3.34Å; Q55-H84 PolarHBondContact OE1-CE1 3.15Å; Q55-H84 VanDerWaalsContact OE1-CE1 3.3Å; Q55-H84 PolarHBondContact OE1-ND1 3.21Å; Q55-H84 VanDerWaalsContact OE1-ND1 3.07Å
56N87.9Confident91.7Very high57 Ų5769.6 Ų69.631%0.30535%0.352SS..THydrogen-bonded Turntrans-60.9-14.6174.1-86.6-56.6000114.1T52 I54 H84T52-N56 PolarHBondContact O-N 2.82Å; T52-N56 PolarHBondContact O-ND2 2.8Å; T52-N56 VanDerWaalsContact O-ND2 3.09Å; I54-N56 VanDerWaalsContact C-N 3.34Å; I54-N56 PolarHBondContact O-N 2.9Å; N56-H84 WeakPolarHBondContact ND2-CB 3.36Å; N56-H84 PolarHBondContact ND2-O 3.05Å; N56-H84 PolarHBondContact OD1-N 2.88Å; N56-H84 PolarHBondContact OD1-O 3.39Å
57R86.3Confident92.2Very high150 Ų15069 Ų6957%0.56635%0.351SS*.THydrogen-bonded Turntrans-103.8-2179.2-61.2172.7-175.5-103.63.7112.9F23 L53 I54 Q55F23-R57 VanDerWaalsContact CZ-NE 3.34Å; L53-R57 WeakPolarHBondContact O-CG 3.43Å; I54-R57 WeakPolarHBondContact O-CA 3.46Å; I54-R57 WeakPolarHBondContact O-CB 3.48Å; I54-R57 PolarHBondContact O-N 3.4Å; Q55-R57 PolarHBondContact O-N 2.86Å
58T86.9Confident92.6Very high70 Ų7064.8 Ų64.843%0.42933%0.328SS..SBendtrans-142.8131.9-174.7580000111.8I54 Q55 T60I54-T58 PolarHBondContact O-N 3.33Å; I54-T58 PolarHBondContact O-OG1 3.29Å; Q55-T58 CarbonylContact O-C 3.51Å; Q55-T58 PolarHBondContact O-N 2.59Å; T58-T60 PolarHBondContact O-N 2.9Å
59D86.3Confident92.9Very high134 Ų13465.8 Ų65.872%0.71734%0.337SS*.SBendtrans55.744.4166.8-55-29.3000116.2Y62D59-Y62 WeakPolarHBondContact O-CE2 3.38Å; D59-Y62 VanDerWaalsContact O-CZ 3.28Å; D59-Y62 PolarHBondContact O-OH 2.96Å
60T94.9Very high93.3Very high36 Ų3671.8 Ų71.822%0.22138%0.375CS..  trans-98.11.3179.953.60000114.6Q55 T58 V81 L82Q55-T60 VanDerWaalsContact O-CG2 3.23Å; Q55-T60 WeakPolarHBondContact O-CG2 3.34Å; T58-T60 PolarHBondContact O-N 2.9Å; T60-V81 CarbonylContact O-C 3.57Å; T60-V81 WeakPolarHBondContact O-CA 3.43Å; T60-L82 WeakPolarHBondContact CB-O 3.4Å; T60-L82 HydrophobicContact CG2-CB 4.5Å; T60-L82 PolarHBondContact O-N 3.47Å
61Y96.6Very high93.7Very high116 Ų11676.2 Ų76.246%0.45539%0.392SS..EExtended strand (participates in β ladder)trans-131.7116.5-172.5-159.9-74.8000110.9I63 S79 V81 D98Y61-I63 HydrophobicContact CD1-CD1 4.49Å; Y61-I63 HydrophobicContact CD1-CG1 3.98Å; Y61-I63 HydrophobicContact CE1-CD1 4.11Å; Y61-I63 HydrophobicContact CE1-CG1 3.62Å; Y61-S79 WeakPolarHBondContact CE1-OG 3.4Å; Y61-S79 WeakPolarHBondContact OH-CB 3.43Å; Y61-S79 PolarHBondContact OH-OG 3.16Å; Y61-V81 HydrophobicContact CD2-CG1 4.49Å; Y61-V81 HydrophobicContact CD2-CG2 3.69Å; Y61-V81 HydrophobicContact CE2-CG2 3.56Å; Y61-D98 PolarHBondContact OH-OD2 3.46Å; Y61-D98 VanDerWaalsContact OH-OD2 3.12Å
62Y97.3Very high94Very high70 Ų7083.6 Ų83.628%0.27542%0.417SS..EExtended strand (participates in β ladder)trans-120.7121.8-176.2-59.3-99.2000109.9D59 S79 L80 L82 L121 L125D59-Y62 WeakPolarHBondContact O-CE2 3.38Å; D59-Y62 VanDerWaalsContact O-CZ 3.28Å; D59-Y62 PolarHBondContact O-OH 2.96Å; Y62-S79 CarbonylContact O-C 3.59Å; Y62-S79 VanDerWaalsContact O-CA 3.3Å; Y62-S79 WeakPolarHBondContact O-CA 3.37Å; Y62-L80 PolarHBondContact N-O 3.29Å; Y62-L80 PolarHBondContact O-N 3.17Å; Y62-L82 HydrophobicContact CD2-CG 4.34Å; Y62-L82 HydrophobicContact CE2-CD1 3.68Å; Y62-L82 HydrophobicContact CE2-CG 3.87Å; Y62-L121 HydrophobicContact CD1-CD2 4.38Å; Y62-L121 HydrophobicContact CG-CD2 4.18Å; Y62-L125 HydrophobicContact CD2-CD1 4.27Å; Y62-L125 HydrophobicContact CE2-CD1 4.01Å
63I98Very high94.4Very high112 Ų11287 Ų8757%0.57444%0.435SS*.EExtended strand (participates in β ladder)trans-98.5122.1176-60.6169.6000108.4Y61 V65Y61-I63 HydrophobicContact CD1-CD1 4.49Å; Y61-I63 HydrophobicContact CD1-CG1 3.98Å; Y61-I63 HydrophobicContact CE1-CD1 4.11Å; Y61-I63 HydrophobicContact CE1-CG1 3.62Å; I63-V65 HydrophobicContact CG2-CG1 3.95Å
64V98.2Very high94.9Very high31 Ų3190.5 Ų90.519%0.18845%0.453CS..EExtended strand (participates in β ladder)trans-107.6120.3176.5-176.50000108.3T77 C78 L114 L121V64-T77 CarbonylContact O-C 3.54Å; V64-T77 WeakPolarHBondContact O-CA 3.2Å; V64-T77 PolarHBondContact O-OG1 2.98Å; V64-C78 PolarHBondContact N-O 3.48Å; V64-C78 PolarHBondContact O-N 2.85Å; V64-L114 HydrophobicContact CB-CD2 4.41Å; V64-L114 HydrophobicContact CG1-CD2 3.98Å; V64-L121 HydrophobicContact CG2-CD2 4.19Å
65V98.5Very high95.4Very high71 Ų7186.6 Ų86.643%0.4343%0.433SS..EExtended strand (participates in β ladder)trans-113.5152.2179.9-60.10000111.6I63 I74 A76I63-V65 HydrophobicContact CG2-CG1 3.95Å; V65-I74 HydrophobicContact CB-CG1 4.45Å; V65-I74 HydrophobicContact CB-CG2 4.05Å; V65-I74 HydrophobicContact CG1-CD1 4.25Å; V65-I74 HydrophobicContact CG1-CG2 4.14Å; V65-A76 CarbonylContact C-O 3.59Å; V65-A76 WeakPolarHBondContact CA-O 3.46Å
66V98.5Very high95.8Very high24 Ų2482.6 Ų82.615%0.14542%0.415CS..EExtended strand (participates in β ladder)trans-113.1124.8164.6-177.90000107.7V75 A76 L110 L113 L114V66-V75 HydrophobicContact CB-CG2 4.31Å; V66-V75 HydrophobicContact CG1-CG2 4Å; V66-V75 VanDerWaalsContact O-CG2 3.31Å; V66-V75 WeakPolarHBondContact O-CG2 3.23Å; V66-V75 PolarHBondContact O-N 2.89Å; V66-A76 HydrophobicContact CB-CB 3.99Å; V66-A76 HydrophobicContact CG2-CB 4.15Å; V66-A76 PolarHBondContact N-O 3.33Å; V66-A76 PolarHBondContact O-N 3.22Å; V66-L110 HydrophobicContact CG1-CD1 4.44Å; V66-L110 HydrophobicContact CG1-CD2 4.24Å; V66-L113 HydrophobicContact CG1-CD2 4.3Å; V66-L113 HydrophobicContact CG2-CD2 3.96Å; V66-L113 HydrophobicContact CG2-CG 4.49Å; V66-L114 HydrophobicContact CG2-CD2 3.78Å; V66-L114 HydrophobicContact CG2-CG 4.06Å
67E98.3Very high96.3Very high98 Ų9881.4 Ų81.446%0.45841%0.409SS..EExtended strand (participates in β ladder)trans-108.6134.8179.6-167.8-171.2160.600111.1T69 K72 L73E67-T69 HydrophobicContact CG-CG2 4.45Å; E67-T69 PolarHBondContact O-N 2.88Å; E67-K72 WeakPolarHBondContact OE1-CA 3.26Å; E67-L73 CarbonylContact C-O 3.56Å; E67-L73 WeakPolarHBondContact CA-O 3.32Å; E67-L73 WeakPolarHBondContact CG-O 3.38Å
68D98.2Very high96.9Very high34 Ų3474.3 Ų74.318%0.18238%0.383CS..EExtended strand (participates in β ladder)trans-80.597.7156.4-178.4-29.4000107.9T70 K71 K72 L73 V75 Y105D68-T70 PolarHBondContact O-N 3.37Å; D68-T70 WeakPolarHBondContact OD1-CB 3.49Å; D68-T70 PolarHBondContact OD1-N 3.34Å; D68-K71 HydrophobicContact CB-CB 4.38Å; D68-K71 CarbonylContact O-C 3.51Å; D68-K71 PolarHBondContact O-N 2.77Å; D68-K71 PolarHBondContact OD1-N 2.87Å; D68-K72 WeakPolarHBondContact O-CA 3.43Å; D68-K72 PolarHBondContact O-N 3.05Å; D68-L73 PolarHBondContact N-O 3.21Å; D68-L73 PolarHBondContact O-N 3Å; D68-L73 VanDerWaalsContact O-N 3.11Å; D68-V75 HydrophobicContact CB-CG1 3.93Å; D68-Y105 HydrophobicContact CB-CE1 3.94Å; D68-Y105 WeakPolarHBondContact OD2-CE1 3.48Å; D68-Y105 PolarHBondContact OD2-OH 2.81Å
69T97.8Very high97.4Very high100 Ų10071.1 Ų71.161%0.61336%0.363SS*.THydrogen-bonded Turntrans-68.3-21.6-175.856.40000113.3E67E67-T69 HydrophobicContact CG-CG2 4.45Å; E67-T69 PolarHBondContact O-N 2.88Å
70T98Very high98Very high131 Ų13164.8 Ų64.880%0.80433%0.329SS*.THydrogen-bonded Turntrans-70.5-41.4174.4-58.60000109.9D68D68-T70 PolarHBondContact O-N 3.37Å; D68-T70 WeakPolarHBondContact OD1-CB 3.49Å; D68-T70 PolarHBondContact OD1-N 3.34Å
71K97.9Very high98.2Very high136 Ų13664.5 Ų64.559%0.59133%0.328SS*.THydrogen-bonded Turntrans-90.8-7.9177.6-61.8-172-168.5167.50114.2D68 L73 Y105D68-K71 HydrophobicContact CB-CB 4.38Å; D68-K71 CarbonylContact O-C 3.51Å; D68-K71 PolarHBondContact O-N 2.77Å; D68-K71 PolarHBondContact OD1-N 2.87Å; K71-L73 VanDerWaalsContact C-N 3.3Å; K71-L73 HydrophobicContact CB-CB 4.12Å; K71-L73 PolarHBondContact O-N 2.77Å; K71-Y105 VanDerWaalsContact CD-OH 3.31Å; K71-Y105 WeakPolarHBondContact CD-OH 3.4Å; K71-Y105 WeakPolarHBondContact CE-OH 3.32Å; K71-Y105 PolarHBondContact NZ-OH 2.94Å
72K97.6Very high98.2Very high180 Ų18059.4 Ų59.478%0.78331%0.308SS*.THydrogen-bonded Turntrans51.748.7-171.5-60.3-179.5177.9-178.40112E67 D68E67-K72 WeakPolarHBondContact OE1-CA 3.26Å; D68-K72 WeakPolarHBondContact O-CA 3.43Å; D68-K72 PolarHBondContact O-N 3.05Å
73L98.3Very high98.1Very high75 Ų7558 Ų5839%0.39330%0.304SS..EExtended strand (participates in β ladder)trans-128.6128-172.218065.3000110.3E67 D68 K71 V75 L102E67-L73 CarbonylContact C-O 3.56Å; E67-L73 WeakPolarHBondContact CA-O 3.32Å; E67-L73 WeakPolarHBondContact CG-O 3.38Å; D68-L73 PolarHBondContact N-O 3.21Å; D68-L73 PolarHBondContact O-N 3Å; D68-L73 VanDerWaalsContact O-N 3.11Å; K71-L73 VanDerWaalsContact C-N 3.3Å; K71-L73 HydrophobicContact CB-CB 4.12Å; K71-L73 PolarHBondContact O-N 2.77Å; L73-V75 HydrophobicContact CB-CG1 4.42Å; L73-V75 HydrophobicContact CD2-CG1 4.11Å; L73-V75 HydrophobicContact CG-CG1 4.06Å; L73-V75 PolarHBondContact O-N 3.06Å; L73-L102 HydrophobicContact CD2-CD2 3.88Å
74I98.6Very high98Very high101 Ų10153.9 Ų53.952%0.51828%0.282SS..EExtended strand (participates in β ladder)trans-70.8121.7167.1-65168000108.4V65V65-I74 HydrophobicContact CB-CG1 4.45Å; V65-I74 HydrophobicContact CB-CG2 4.05Å; V65-I74 HydrophobicContact CG1-CD1 4.25Å; V65-I74 HydrophobicContact CG1-CG2 4.14Å
75V98.7Very high97.8Very high6 Ų654.5 Ų54.54%0.03628%0.283CS..EExtended strand (participates in β ladder)trans-115.3-13.5-173.3-64.50000113.4V66 D68 L73 L102 Y105 L110V66-V75 HydrophobicContact CB-CG2 4.31Å; V66-V75 HydrophobicContact CG1-CG2 4Å; V66-V75 VanDerWaalsContact O-CG2 3.31Å; V66-V75 WeakPolarHBondContact O-CG2 3.23Å; V66-V75 PolarHBondContact O-N 2.89Å; D68-V75 HydrophobicContact CB-CG1 3.93Å; L73-V75 HydrophobicContact CB-CG1 4.42Å; L73-V75 HydrophobicContact CD2-CG1 4.11Å; L73-V75 HydrophobicContact CG-CG1 4.06Å; L73-V75 PolarHBondContact O-N 3.06Å; V75-L102 HydrophobicContact CB-CB 4.41Å; V75-L102 HydrophobicContact CG1-CD2 4.2Å; V75-L102 VanDerWaalsContact O-CB 3.23Å; V75-L102 WeakPolarHBondContact O-CB 2.89Å; V75-L102 PolarHBondContact O-N 3.09Å; V75-Y105 HydrophobicContact CB-CD1 3.75Å; V75-Y105 HydrophobicContact CB-CD2 3.95Å; V75-Y105 HydrophobicContact CB-CE1 4.15Å; V75-Y105 HydrophobicContact CB-CE2 4.34Å; V75-Y105 HydrophobicContact CB-CG 3.66Å; V75-Y105 HydrophobicContact CG1-CD1 3.73Å; V75-Y105 HydrophobicContact CG1-CD2 3.67Å; V75-Y105 HydrophobicContact CG1-CE1 3.61Å; V75-Y105 HydrophobicContact CG1-CE2 3.54Å; V75-Y105 HydrophobicContact CG1-CG 3.77Å; V75-Y105 HydrophobicContact CG2-CD1 3.86Å; V75-Y105 HydrophobicContact CG2-CE1 4.27Å; V75-Y105 HydrophobicContact CG2-CG 4.22Å; V75-L110 HydrophobicContact CG2-CD1 3.89Å
76A98.8Very high97.5Very high3 Ų352.4 Ų52.43%0.02527%0.268CS..EExtended strand (participates in β ladder)trans-153.2155.6169.300000110.6V65 V66 V100 V101 L110 L114V65-A76 CarbonylContact C-O 3.59Å; V65-A76 WeakPolarHBondContact CA-O 3.46Å; V66-A76 HydrophobicContact CB-CB 3.99Å; V66-A76 HydrophobicContact CG2-CB 4.15Å; V66-A76 PolarHBondContact N-O 3.33Å; V66-A76 PolarHBondContact O-N 3.22Å; A76-V100 CarbonylContact C-O 3.59Å; A76-V100 WeakPolarHBondContact CA-O 3.35Å; A76-V100 WeakPolarHBondContact CB-O 3.19Å; A76-V101 HydrophobicContact CB-CB 4.35Å; A76-V101 HydrophobicContact CB-CG1 4.35Å; A76-V101 HydrophobicContact CB-CG2 3.97Å; A76-L110 HydrophobicContact CB-CB 4.27Å; A76-L114 HydrophobicContact CB-CD1 3.66Å; A76-L114 HydrophobicContact CB-CG 4.37Å
77T98.8Very high97.3Very high32 Ų3252.3 Ų52.320%0.19627%0.266CS..EExtended strand (participates in β ladder)trans-149.3157.6173.2-170.70000111V64 L99 V100 L114V64-T77 CarbonylContact O-C 3.54Å; V64-T77 WeakPolarHBondContact O-CA 3.2Å; V64-T77 PolarHBondContact O-OG1 2.98Å; T77-L99 WeakPolarHBondContact O-CA 3.13Å; T77-V100 HydrophobicContact CG2-CG1 3.55Å; T77-V100 PolarHBondContact N-O 3.03Å; T77-V100 PolarHBondContact O-N 3.11Å; T77-L114 WeakPolarHBondContact O-CD1 3.12Å
78C98.6Very high97.1Very high0 Ų050.6 Ų50.60%026%0.258CS..EExtended strand (participates in β ladder)trans-147.4167156.866.70000109.6V64 L96 L99 L114V64-C78 PolarHBondContact N-O 3.48Å; V64-C78 PolarHBondContact O-N 2.85Å; C78-L96 HydrophobicContact CB-CD1 3.61Å; C78-L99 HydrophobicContact CB-CB 4.04Å; C78-L99 HydrophobicContact CB-CG 4.22Å; C78-L114 HydrophobicContact CB-CD1 4.43Å
79S98.5Very high96.9Very high4 Ų452 Ų523%0.02827%0.27CS..EExtended strand (participates in β ladder)trans-117.6140.5175.2-62.90000110.1Y61 Y62 L96 E97Y61-S79 WeakPolarHBondContact CE1-OG 3.4Å; Y61-S79 WeakPolarHBondContact OH-CB 3.43Å; Y61-S79 PolarHBondContact OH-OG 3.16Å; Y62-S79 CarbonylContact O-C 3.59Å; Y62-S79 VanDerWaalsContact O-CA 3.3Å; Y62-S79 WeakPolarHBondContact O-CA 3.37Å; S79-L96 WeakPolarHBondContact O-CA 3.48Å; S79-E97 PolarHBondContact N-O 3.11Å; S79-E97 PolarHBondContact O-N 2.92Å
80L98.3Very high96.7Very high0 Ų048 Ų480%025%0.247CC..EExtended strand (participates in β ladder)trans-107.1116.5164.7176.167.5000108.5Y62 L82 R95 L118 L121 A122 L125Y62-L80 PolarHBondContact N-O 3.29Å; Y62-L80 PolarHBondContact O-N 3.17Å; L80-L82 HydrophobicContact CD2-CD2 4.25Å; L80-L82 HydrophobicContact CG-CD2 4.38Å; L80-R95 CarbonylContact C-O 3.5Å; L80-R95 WeakPolarHBondContact CA-O 3.38Å; L80-L118 HydrophobicContact CB-CD1 3.98Å; L80-L118 HydrophobicContact CB-CG 4.12Å; L80-L118 HydrophobicContact CD1-CD1 4.27Å; L80-L118 HydrophobicContact CD1-CD2 4.01Å; L80-L118 HydrophobicContact CD1-CG 4.06Å; L80-L121 HydrophobicContact CB-CD2 4.43Å; L80-L121 HydrophobicContact CD2-CB 4.28Å; L80-L121 HydrophobicContact CD2-CD2 3.8Å; L80-L121 HydrophobicContact CD2-CG 3.75Å; L80-A122 HydrophobicContact CD1-CB 4.39Å; L80-A122 HydrophobicContact CD2-CB 4.17Å; L80-L125 HydrophobicContact CD2-CD1 3.76Å
81V98Very high96.6Very high31 Ų3142.5 Ų42.519%0.18822%0.216CC..EExtended strand (participates in β ladder)trans-99.5118.8172.5-172.30000109.1T60 Y61 G94 R95 E97T60-V81 CarbonylContact O-C 3.57Å; T60-V81 WeakPolarHBondContact O-CA 3.43Å; Y61-V81 HydrophobicContact CD2-CG1 4.49Å; Y61-V81 HydrophobicContact CD2-CG2 3.69Å; Y61-V81 HydrophobicContact CE2-CG2 3.56Å; V81-G94 CarbonylContact O-C 3.56Å; V81-G94 WeakPolarHBondContact O-CA 3.41Å; V81-R95 HydrophobicContact CB-CB 4.24Å; V81-R95 PolarHBondContact N-O 3.3Å; V81-R95 PolarHBondContact O-N 3.2Å; V81-E97 HydrophobicContact CG2-CG 3.82Å
82L97.2Very high96.5Very high8 Ų836.4 Ų36.44%0.04219%0.191CC..EExtended strand (participates in β ladder)trans-85126.6171.9-66.7-172.3000110.5T60 Y62 L80 L125 C127T60-L82 WeakPolarHBondContact CB-O 3.4Å; T60-L82 HydrophobicContact CG2-CB 4.5Å; T60-L82 PolarHBondContact O-N 3.47Å; Y62-L82 HydrophobicContact CD2-CG 4.34Å; Y62-L82 HydrophobicContact CE2-CD1 3.68Å; Y62-L82 HydrophobicContact CE2-CG 3.87Å; L80-L82 HydrophobicContact CD2-CD2 4.25Å; L80-L82 HydrophobicContact CG-CD2 4.38Å; L82-L125 HydrophobicContact CD1-CB 4.27Å; L82-L125 HydrophobicContact CD1-CD1 3.97Å; L82-L125 HydrophobicContact CD1-CD2 4.26Å; L82-L125 HydrophobicContact CD1-CG 4.38Å; L82-L125 HydrophobicContact CD2-CB 4.25Å; L82-L125 HydrophobicContact CD2-CD1 4.03Å; L82-L125 HydrophobicContact CG-CD1 4.24Å; L82-C127 WeakPolarHBondContact CD2-SG 3.37Å
83E95.5Very high96.5Very high42 Ų4229.9 Ų29.920%0.19616%0.161CC..EExtended strand (participates in β ladder)trans-114.5107170.2-174.2-176.5-169.700108.5K85 R93 R95E83-K85 HydrophobicContact CG-CD 4.13Å; E83-K85 VanDerWaalsContact OE1-CE 3.31Å; E83-K85 WeakPolarHBondContact OE1-CE 3.41Å; E83-K85 IonicContact OE1-NZ 3.25Å; E83-K85 PolarHBondContact OE1-NZ 3.47Å; E83-K85 VanDerWaalsContact OE2-CE 3.27Å; E83-K85 WeakPolarHBondContact OE2-CE 3.29Å; E83-K85 IonicContact OE2-NZ 3.2Å; E83-K85 PolarHBondContact OE2-NZ 2.81Å; E83-R93 PolarHBondContact N-O 2.9Å; E83-R93 PolarHBondContact O-N 3.42Å; E83-R93 IonicContact OE1-NH2 2.65Å; E83-R93 IonicContact OE2-CZ 2.59Å; E83-R93 VanDerWaalsContact OE2-CZ 3.25Å; E83-R93 IonicContact OE2-NE 3.27Å; E83-R93 PolarHBondContact OE2-NE 3.44Å; E83-R93 IonicContact OE2-NH2 3.63Å; E83-R93 PolarHBondContact OE2-NH2 2.97Å; E83-R95 IonicContact OE2-CZ 2.98Å; E83-R95 IonicContact OE2-NH1 3.24Å; E83-R95 PolarHBondContact OE2-NH1 3.07Å; E83-R95 IonicContact OE2-NH2 2.86Å
84H95Very high96.4Very high25 Ų2526.3 Ų26.312%0.11614%0.142CC..EExtended strand (participates in β ladder)trans-80.9126.5174.4-65.1-96.5000108.9T52 Q55 N56T52-H84 HydrophobicContact CG2-CB 3.94Å; Q55-H84 PolarHBondContact OE1-CE1 3.15Å; Q55-H84 VanDerWaalsContact OE1-CE1 3.3Å; Q55-H84 PolarHBondContact OE1-ND1 3.21Å; Q55-H84 VanDerWaalsContact OE1-ND1 3.07Å; N56-H84 WeakPolarHBondContact ND2-CB 3.36Å; N56-H84 PolarHBondContact ND2-O 3.05Å; N56-H84 PolarHBondContact OD1-N 2.88Å; N56-H84 PolarHBondContact OD1-O 3.39Å
85K94.6Very high96.4Very high44 Ų4425 Ų2519%0.19113%0.131CC..  trans-103.5157.8-175.8-62.2-70.4-165.1174.30110.1T52 E83 I87 C90 G91T52-K85 WeakPolarHBondContact CG2-O 3.32Å; E83-K85 HydrophobicContact CG-CD 4.13Å; E83-K85 VanDerWaalsContact OE1-CE 3.31Å; E83-K85 WeakPolarHBondContact OE1-CE 3.41Å; E83-K85 IonicContact OE1-NZ 3.25Å; E83-K85 PolarHBondContact OE1-NZ 3.47Å; E83-K85 VanDerWaalsContact OE2-CE 3.27Å; E83-K85 WeakPolarHBondContact OE2-CE 3.29Å; E83-K85 IonicContact OE2-NZ 3.2Å; E83-K85 PolarHBondContact OE2-NZ 2.81Å; K85-I87 VanDerWaalsContact C-N 3.33Å; K85-I87 HydrophobicContact CB-CG1 3.64Å; K85-I87 HydrophobicContact CD-CG1 4.46Å; K85-I87 HydrophobicContact CG-CG1 4.21Å; K85-C90 CarbonylContact O-C 3.48Å; K85-C90 WeakPolarHBondContact O-CA 3.47Å; K85-G91 WeakPolarHBondContact CB-O 3.49Å; K85-G91 PolarHBondContact N-O 3.29Å
86F93Very high96.4Very high27 Ų2725 Ų2512%0.11813%0.131CC..SBendtrans-94.47.2167.7-61-78.9000112.8Y31 L32 L35 F49 T52 L53Y31-F86 HydrophobicContact CE1-CB 4.23Å; Y31-F86 HydrophobicContact CE1-CD2 4.17Å; Y31-F86 HydrophobicContact CE1-CG 4.16Å; L32-F86 HydrophobicContact CD2-CB 4.35Å; L35-F86 HydrophobicContact CD1-CB 3.91Å; F49-F86 HydrophobicContact CD1-CE1 4.11Å; F49-F86 AromaticContact CD2-CD1 3.37Å; F49-F86 HydrophobicContact CD2-CD1 3.37Å; F49-F86 AromaticContact CD2-CE1 3.67Å; F49-F86 HydrophobicContact CD2-CE1 3.67Å; F49-F86 HydrophobicContact CD2-CG 4.34Å; F49-F86 AromaticContact CE1-CE1 3.96Å; F49-F86 HydrophobicContact CE1-CE1 3.96Å; F49-F86 AromaticContact CE2-CD1 3.31Å; F49-F86 HydrophobicContact CE2-CD1 3.31Å; F49-F86 AromaticContact CE2-CE1 3.51Å; F49-F86 HydrophobicContact CE2-CE1 3.51Å; F49-F86 AromaticContact CE2-CG 3.97Å; F49-F86 HydrophobicContact CE2-CG 3.97Å; F49-F86 HydrophobicContact CE2-CZ 4.33Å; F49-F86 HydrophobicContact CG-CD1 4.07Å; F49-F86 AromaticContact CG-CE1 3.96Å; F49-F86 HydrophobicContact CG-CE1 3.96Å; F49-F86 AromaticContact CZ-CD1 3.96Å; F49-F86 HydrophobicContact CZ-CD1 3.96Å; F49-F86 AromaticContact CZ-CE1 3.66Å; F49-F86 HydrophobicContact CZ-CE1 3.66Å; F49-F86 HydrophobicContact CZ-CZ 4.16Å; T52-F86 HydrophobicContact CG2-CD1 3.74Å; T52-F86 HydrophobicContact CG2-CE1 3.54Å; T52-F86 HydrophobicContact CG2-CE2 4.41Å; T52-F86 HydrophobicContact CG2-CG 4.28Å; T52-F86 HydrophobicContact CG2-CZ 3.9Å; L53-F86 HydrophobicContact CB-CE1 4.34Å; L53-F86 HydrophobicContact CB-CZ 4.07Å; L53-F86 HydrophobicContact CD1-CZ 4.15Å
87I93.8Very high96.4Very high21 Ų2127.6 Ų27.611%0.10814%0.143CC..SBendtrans-109.1170175.453.4164.9000109.4L35 T39 I41 K85 S89 C90 G91L35-I87 HydrophobicContact CB-CG2 4.26Å; L35-I87 HydrophobicContact CD1-CG2 4.27Å; T39-I87 HydrophobicContact CG2-CB 3.8Å; T39-I87 HydrophobicContact CG2-CD1 3.5Å; T39-I87 HydrophobicContact CG2-CG1 4.22Å; T39-I87 HydrophobicContact CG2-CG2 3.76Å; I41-I87 HydrophobicContact CG2-CG2 4.27Å; K85-I87 VanDerWaalsContact C-N 3.33Å; K85-I87 HydrophobicContact CB-CG1 3.64Å; K85-I87 HydrophobicContact CD-CG1 4.46Å; K85-I87 HydrophobicContact CG-CG1 4.21Å; I87-S89 VanDerWaalsContact C-N 3.34Å; I87-S89 PolarHBondContact O-N 3.19Å; I87-C90 PolarHBondContact O-N 3.41Å; I87-G91 PolarHBondContact O-N 3.43Å
88H93.6Very high96.3Very high62 Ų6230.8 Ų30.829%0.28716%0.158SC..THydrogen-bonded Turntrans51.748.5-178.7-51.8-51.5000113D40 I41 C90 G91 Y128D40-H88 PolarHBondContact O-N 3.02Å; D40-H88 PolarHBondContact O-ND1 3.28Å; I41-H88 PolarHBondContact O-N 3.47Å; H88-C90 PolarHBondContact O-N 3.08Å; H88-G91 PolarHBondContact O-N 2.87Å; H88-Y128 AromaticContact CD2-CE2 3.81Å; H88-Y128 AromaticContact CD2-CZ 3.6Å; H88-Y128 PolarHBondContact CD2-OH 3.48Å
89S94.2Very high96.3Very high63 Ų6332.7 Ų32.744%0.44117%0.168SC..THydrogen-bonded Turntrans55.446.6-177.9-53.80000113.7I41 N43 I87 G91I41-S89 PolarHBondContact O-N 2.88Å; N43-S89 PolarHBondContact N-OG 3.17Å; I87-S89 VanDerWaalsContact C-N 3.34Å; I87-S89 PolarHBondContact O-N 3.19Å; S89-G91 VanDerWaalsContact C-N 3.33Å; S89-G91 PolarHBondContact O-N 3.46Å
90C94.2Very high96.3Very high18 Ų1836.1 Ų36.112%0.12219%0.189CC..THydrogen-bonded Turntrans61.436.3-176.4-720000114.3N48 T52 K85 I87 H88N48-C90 HydrophobicContact CB-CB 4.4Å; T52-C90 VanDerWaalsContact OG1-CB 3.26Å; T52-C90 WeakPolarHBondContact OG1-CB 3.49Å; T52-C90 PolarHBondContact OG1-SG 2.88Å; K85-C90 CarbonylContact O-C 3.48Å; K85-C90 WeakPolarHBondContact O-CA 3.47Å; I87-C90 PolarHBondContact O-N 3.41Å; H88-C90 PolarHBondContact O-N 3.08Å
91G95Very high96.3Very high15 Ų1537 Ų3716%0.15519%0.194CC..  trans-68.7154.5-177.100000114.1K85 I87 H88 S89K85-G91 WeakPolarHBondContact CB-O 3.49Å; K85-G91 PolarHBondContact N-O 3.29Å; I87-G91 PolarHBondContact O-N 3.43Å; H88-G91 PolarHBondContact O-N 2.87Å; S89-G91 VanDerWaalsContact C-N 3.33Å; S89-G91 PolarHBondContact O-N 3.46Å
92A96.3Very high96.3Very high8 Ų839 Ų397%0.06620%0.203CC..EExtended strand (participates in β ladder)trans-101.4133.4173.400000111.6C127 Y128A92-C127 CarbonylContact O-C 3.53Å; A92-C127 WeakPolarHBondContact O-CA 3.14Å; A92-Y128 WeakPolarHBondContact O-CD1 3.26Å; A92-Y128 WeakPolarHBondContact O-CE1 3.49Å; A92-Y128 PolarHBondContact O-N 2.9Å
93R96.8Very high96.4Very high42 Ų4247.8 Ų47.816%0.15824%0.236CC..EExtended strand (participates in β ladder)trans-104.5132.6168.6174.5171.773.4160.7-9.5109.5E83 R95 Y128 K129E83-R93 PolarHBondContact N-O 2.9Å; E83-R93 PolarHBondContact O-N 3.42Å; E83-R93 IonicContact OE1-NH2 2.65Å; E83-R93 IonicContact OE2-CZ 2.59Å; E83-R93 VanDerWaalsContact OE2-CZ 3.25Å; E83-R93 IonicContact OE2-NE 3.27Å; E83-R93 PolarHBondContact OE2-NE 3.44Å; E83-R93 IonicContact OE2-NH2 3.63Å; E83-R93 PolarHBondContact OE2-NH2 2.97Å; R93-R95 VanDerWaalsContact NH2-CZ 3.26Å; R93-Y128 HydrophobicContact CB-CE1 3.95Å; R93-K129 HydrophobicContact CG-CG 3.97Å
94G98Very high96.5Very high0 Ų051.8 Ų51.80%026%0.259CS..EExtended strand (participates in β ladder)trans-86.8142.716700000111.6V81 K129 V130 S131V81-G94 CarbonylContact O-C 3.56Å; V81-G94 WeakPolarHBondContact O-CA 3.41Å; G94-K129 PolarHBondContact N-O 3.41Å; G94-V130 CarbonylContact O-C 3.47Å; G94-V130 VanDerWaalsContact O-CA 3.24Å; G94-V130 WeakPolarHBondContact O-CA 3.14Å; G94-S131 PolarHBondContact O-N 3.5Å
95R97.9Very high96.6Very high74 Ų7451.3 Ų51.328%0.27926%0.256SS..EExtended strand (participates in β ladder)trans-117.4128.4164.2-63.1-174.5166.2127.1-16.6110L80 V81 E83 R93 E97 S131L80-R95 CarbonylContact C-O 3.5Å; L80-R95 WeakPolarHBondContact CA-O 3.38Å; V81-R95 HydrophobicContact CB-CB 4.24Å; V81-R95 PolarHBondContact N-O 3.3Å; V81-R95 PolarHBondContact O-N 3.2Å; E83-R95 IonicContact OE2-CZ 2.98Å; E83-R95 IonicContact OE2-NH1 3.24Å; E83-R95 PolarHBondContact OE2-NH1 3.07Å; E83-R95 IonicContact OE2-NH2 2.86Å; R93-R95 VanDerWaalsContact NH2-CZ 3.26Å; R95-E97 HydrophobicContact CB-CG 4.39Å; R95-S131 CarbonylContact C-O 3.58Å; R95-S131 VanDerWaalsContact CA-O 3.29Å; R95-S131 WeakPolarHBondContact CA-O 3.47Å
96L98.4Very high96.8Very high6 Ų655.7 Ų55.73%0.03127%0.271CS..EExtended strand (participates in β ladder)trans-83122.9167.8161.464.4000108.6C78 S79 L99 L115 L118 S131 L132 Y142C78-L96 HydrophobicContact CB-CD1 3.61Å; S79-L96 WeakPolarHBondContact O-CA 3.48Å; L96-L99 HydrophobicContact CD1-CB 4.16Å; L96-L99 HydrophobicContact CD1-CD1 4.33Å; L96-L99 HydrophobicContact CD2-CD1 4.22Å; L96-L115 HydrophobicContact CD2-CD2 3.34Å; L96-L118 HydrophobicContact CB-CD1 3.78Å; L96-L118 HydrophobicContact CB-CD2 4.37Å; L96-L118 HydrophobicContact CD1-CD1 3.4Å; L96-L118 VanDerWaalsContact CD1-CD1 3.4Å; L96-L118 HydrophobicContact CG-CD1 4.12Å; L96-S131 PolarHBondContact N-O 3.03Å; L96-L132 HydrophobicContact CB-CB 4.11Å; L96-L132 HydrophobicContact CD2-CB 4.31Å; L96-L132 HydrophobicContact CD2-CD2 3.81Å; L96-L132 HydrophobicContact CG-CB 4.4Å; L96-Y142 HydrophobicContact CD2-CE1 3.88Å
97E98Very high96.9Very high58 Ų5860.8 Ų60.827%0.27131%0.31SS..EExtended strand (participates in β ladder)trans-126.6161.7177.6-57.8-60.815800110.3S79 V81 R95 L99S79-E97 PolarHBondContact N-O 3.11Å; S79-E97 PolarHBondContact O-N 2.92Å; V81-E97 HydrophobicContact CG2-CG 3.82Å; R95-E97 HydrophobicContact CB-CG 4.39Å; E97-L99 VanDerWaalsContact C-N 3.26Å; E97-L99 PolarHBondContact O-N 2.89Å
98D97.6Very high97Very high98 Ų9866.9 Ų66.952%0.52433%0.332SS..EExtended strand (participates in β ladder)trans55.328164.6-52.9-43.3000116.6Y61 V100Y61-D98 PolarHBondContact OH-OD2 3.46Å; Y61-D98 VanDerWaalsContact OH-OD2 3.12Å; D98-V100 PolarHBondContact O-N 3.5Å; D98-V100 VanDerWaalsContact O-N 3.17Å
99L98.4Very high97.2Very high41 Ų4170.4 Ų70.422%0.21535%0.348CS..EExtended strand (participates in β ladder)trans-66.3116.7176.8-167.3156.3000110.8T77 C78 L96 E97 L114 L115 Y142T77-L99 WeakPolarHBondContact O-CA 3.13Å; C78-L99 HydrophobicContact CB-CB 4.04Å; C78-L99 HydrophobicContact CB-CG 4.22Å; L96-L99 HydrophobicContact CD1-CB 4.16Å; L96-L99 HydrophobicContact CD1-CD1 4.33Å; L96-L99 HydrophobicContact CD2-CD1 4.22Å; E97-L99 VanDerWaalsContact C-N 3.26Å; E97-L99 PolarHBondContact O-N 2.89Å; L99-L114 HydrophobicContact CG-CD1 4.28Å; L99-L115 HydrophobicContact CD1-CD1 4.42Å; L99-L115 HydrophobicContact CD1-CD2 3.83Å; L99-L115 HydrophobicContact CD1-CG 3.82Å; L99-Y142 HydrophobicContact CD1-CE1 4.39Å
100V98.3Very high97.4Very high75 Ų7568.6 Ų68.646%0.45533%0.334SS..EExtended strand (participates in β ladder)trans-145143.4176640000111.8A76 T77 D98A76-V100 CarbonylContact C-O 3.59Å; A76-V100 WeakPolarHBondContact CA-O 3.35Å; A76-V100 WeakPolarHBondContact CB-O 3.19Å; T77-V100 HydrophobicContact CG2-CG1 3.55Å; T77-V100 PolarHBondContact N-O 3.03Å; T77-V100 PolarHBondContact O-N 3.11Å; D98-V100 PolarHBondContact O-N 3.5Å; D98-V100 VanDerWaalsContact O-N 3.17Å
101V98.6Very high97.5Very high18 Ų1868.1 Ų68.111%0.10933%0.332CS..EExtended strand (participates in β ladder)trans-121.8128.6172.3-176.40000108.8A76 R103 R106 L110A76-V101 HydrophobicContact CB-CB 4.35Å; A76-V101 HydrophobicContact CB-CG1 4.35Å; A76-V101 HydrophobicContact CB-CG2 3.97Å; V101-R103 PolarHBondContact O-N 3.08Å; V101-R106 HydrophobicContact CB-CG 4.13Å; V101-R106 HydrophobicContact CG1-CG 3.97Å; V101-R106 PolarHBondContact O-NE 3.09Å; V101-L110 HydrophobicContact CG1-CB 4.16Å; V101-L110 HydrophobicContact CG1-CD1 4.2Å; V101-L110 HydrophobicContact CG2-CB 4.27Å
102L98.4Very high97.7Very high73 Ų7372.4 Ų72.438%0.38235%0.346SS..  trans-53.4134.7175.1-177.462.2000109.7L73 V75 D104 Y105 R106L73-L102 HydrophobicContact CD2-CD2 3.88Å; V75-L102 HydrophobicContact CB-CB 4.41Å; V75-L102 HydrophobicContact CG1-CD2 4.2Å; V75-L102 VanDerWaalsContact O-CB 3.23Å; V75-L102 WeakPolarHBondContact O-CB 2.89Å; V75-L102 PolarHBondContact O-N 3.09Å; L102-D104 VanDerWaalsContact C-N 3.29Å; L102-D104 PolarHBondContact O-N 3.25Å; L102-D104 VanDerWaalsContact O-N 3.15Å; L102-Y105 HydrophobicContact CB-CD2 4.29Å; L102-Y105 HydrophobicContact CD2-CD2 3.79Å; L102-Y105 HydrophobicContact CD2-CE2 4.02Å; L102-Y105 HydrophobicContact CG-CD2 4.22Å; L102-Y105 CarbonylContact O-C 3.53Å; L102-Y105 WeakPolarHBondContact O-CA 3.28Å; L102-Y105 PolarHBondContact O-N 2.99Å; L102-R106 PolarHBondContact O-N 2.93Å
103R98.2Very high97.8Very high194 Ų19476 Ų7673%0.73236%0.363SS*.G310 helixtrans-50.2-46.8-168.5-66.8-177.6-176.1-177.41112.9V101 Y105 R106V101-R103 PolarHBondContact O-N 3.08Å; R103-Y105 PolarHBondContact O-N 3.23Å; R103-R106 WeakPolarHBondContact O-CB 3.49Å; R103-R106 WeakPolarHBondContact O-CG 3.37Å; R103-R106 PolarHBondContact O-N 3.19Å
104D98Very high97.9Very high126 Ų12674 Ų7467%0.67436%0.356SS*.G310 helixtrans-73.2-11.1-177-57.9-15.9000114.1L102 R108L102-D104 VanDerWaalsContact C-N 3.29Å; L102-D104 PolarHBondContact O-N 3.25Å; L102-D104 VanDerWaalsContact O-N 3.15Å; D104-R108 PolarHBondContact O-NE 2.84Å; D104-R108 PolarHBondContact O-NH2 3.03Å
105Y98.1Very high97.9Very high14 Ų1474.3 Ų74.36%0.05536%0.358CS..G310 helixtrans-106.11.4178.1-72.7-102.3000112.7D68 K71 V75 L102 R103 R108 L110D68-Y105 HydrophobicContact CB-CE1 3.94Å; D68-Y105 WeakPolarHBondContact OD2-CE1 3.48Å; D68-Y105 PolarHBondContact OD2-OH 2.81Å; K71-Y105 VanDerWaalsContact CD-OH 3.31Å; K71-Y105 WeakPolarHBondContact CD-OH 3.4Å; K71-Y105 WeakPolarHBondContact CE-OH 3.32Å; K71-Y105 PolarHBondContact NZ-OH 2.94Å; V75-Y105 HydrophobicContact CB-CD1 3.75Å; V75-Y105 HydrophobicContact CB-CD2 3.95Å; V75-Y105 HydrophobicContact CB-CE1 4.15Å; V75-Y105 HydrophobicContact CB-CE2 4.34Å; V75-Y105 HydrophobicContact CB-CG 3.66Å; V75-Y105 HydrophobicContact CG1-CD1 3.73Å; V75-Y105 HydrophobicContact CG1-CD2 3.67Å; V75-Y105 HydrophobicContact CG1-CE1 3.61Å; V75-Y105 HydrophobicContact CG1-CE2 3.54Å; V75-Y105 HydrophobicContact CG1-CG 3.77Å; V75-Y105 HydrophobicContact CG2-CD1 3.86Å; V75-Y105 HydrophobicContact CG2-CE1 4.27Å; V75-Y105 HydrophobicContact CG2-CG 4.22Å; L102-Y105 HydrophobicContact CB-CD2 4.29Å; L102-Y105 HydrophobicContact CD2-CD2 3.79Å; L102-Y105 HydrophobicContact CD2-CE2 4.02Å; L102-Y105 HydrophobicContact CG-CD2 4.22Å; L102-Y105 CarbonylContact O-C 3.53Å; L102-Y105 WeakPolarHBondContact O-CA 3.28Å; L102-Y105 PolarHBondContact O-N 2.99Å; R103-Y105 PolarHBondContact O-N 3.23Å; Y105-R108 WeakPolarHBondContact O-CB 3.47Å; Y105-R108 WeakPolarHBondContact O-CG 3.06Å; Y105-L110 HydrophobicContact CD1-CD1 4.24Å; Y105-L110 HydrophobicContact CG-CD1 4.46Å
106R97.4Very high97.8Very high136 Ų13674 Ų7451%0.51336%0.36SS..THydrogen-bonded Turntrans-66161.5174-67.5179-175.9-175.9-3.2111.3V101 L102 R103 R108V101-R106 HydrophobicContact CB-CG 4.13Å; V101-R106 HydrophobicContact CG1-CG 3.97Å; V101-R106 PolarHBondContact O-NE 3.09Å; L102-R106 PolarHBondContact O-N 2.93Å; R103-R106 WeakPolarHBondContact O-CB 3.49Å; R103-R106 WeakPolarHBondContact O-CG 3.37Å; R103-R106 PolarHBondContact O-N 3.19Å; R106-R108 PolarHBondContact O-N 2.97Å; R106-R108 VanDerWaalsContact O-N 3.16Å
107S95.2Very high97.8Very high134 Ų13475.8 Ų75.894%0.93737%0.372SS*.THydrogen-bonded Turntrans61.518-177.2-50.90000114.7
108R96.7Very high97.8Very high149 Ų14973.1 Ų73.156%0.56236%0.36SS*.SBendtrans-108.823174.5-54.5-178.9-167-154.55.5113.1D104 Y105 R106 L110D104-R108 PolarHBondContact O-NE 2.84Å; D104-R108 PolarHBondContact O-NH2 3.03Å; Y105-R108 WeakPolarHBondContact O-CB 3.47Å; Y105-R108 WeakPolarHBondContact O-CG 3.06Å; R106-R108 PolarHBondContact O-N 2.97Å; R106-R108 VanDerWaalsContact O-N 3.16Å; R108-L110 HydrophobicContact CB-CG 4.23Å; R108-L110 PolarHBondContact O-N 3.37Å; R108-L110 VanDerWaalsContact O-N 3.09Å
109Q97.1Very high97.8Very high136 Ų13672.7 Ų72.764%0.63635%0.351SS*.SBendtrans5916.4-177.4-57.3-17865.800115.5G111 K112 L113Q109-G111 PolarHBondContact O-N 2.95Å; Q109-K112 HydrophobicContact CB-CB 4.42Å; Q109-K112 WeakPolarHBondContact O-CB 3.37Å; Q109-K112 PolarHBondContact O-N 2.93Å; Q109-K112 VanDerWaalsContact O-N 3.15Å; Q109-L113 PolarHBondContact O-N 2.63Å
110L98.3Very high97.7Very high26 Ų2676 Ų7614%0.13637%0.366CS..Hα-helixtrans-66.5-34.2-179.6-57-171.6000113.4V66 V75 A76 V101 Y105 R108 K112 L113 L114V66-L110 HydrophobicContact CG1-CD1 4.44Å; V66-L110 HydrophobicContact CG1-CD2 4.24Å; V75-L110 HydrophobicContact CG2-CD1 3.89Å; A76-L110 HydrophobicContact CB-CB 4.27Å; V101-L110 HydrophobicContact CG1-CB 4.16Å; V101-L110 HydrophobicContact CG1-CD1 4.2Å; V101-L110 HydrophobicContact CG2-CB 4.27Å; Y105-L110 HydrophobicContact CD1-CD1 4.24Å; Y105-L110 HydrophobicContact CG-CD1 4.46Å; R108-L110 HydrophobicContact CB-CG 4.23Å; R108-L110 PolarHBondContact O-N 3.37Å; R108-L110 VanDerWaalsContact O-N 3.09Å; L110-K112 VanDerWaalsContact C-N 3.31Å; L110-K112 PolarHBondContact O-N 2.65Å; L110-L113 WeakPolarHBondContact O-CB 3.36Å; L110-L113 PolarHBondContact O-N 3.2Å; L110-L114 WeakPolarHBondContact O-CG 3.4Å; L110-L114 PolarHBondContact O-N 3.22Å
111G97.8Very high97.7Very high7 Ų774.6 Ų74.67%0.07236%0.355CS..Hα-helixtrans-63.1-38.6172.500000112.3Q109 L114 L115 Y141Q109-G111 PolarHBondContact O-N 2.95Å; G111-L114 PolarHBondContact O-N 3.36Å; G111-L115 WeakPolarHBondContact O-CG 3.47Å; G111-L115 PolarHBondContact O-N 2.83Å; G111-Y141 WeakPolarHBondContact CA-OH 3.45Å
112K97.8Very high97.6Very high106 Ų10673.9 Ų73.946%0.46135%0.351SS..Hα-helixtrans-64-42.5172.5164.1169.8180-170.40111.6Q109 L110 L114 L115 E116 F145Q109-K112 HydrophobicContact CB-CB 4.42Å; Q109-K112 WeakPolarHBondContact O-CB 3.37Å; Q109-K112 PolarHBondContact O-N 2.93Å; Q109-K112 VanDerWaalsContact O-N 3.15Å; L110-K112 VanDerWaalsContact C-N 3.31Å; L110-K112 PolarHBondContact O-N 2.65Å; K112-L114 VanDerWaalsContact C-N 3.34Å; K112-L114 PolarHBondContact O-N 2.91Å; K112-L115 PolarHBondContact O-N 3.45Å; K112-E116 WeakPolarHBondContact O-CB 3.24Å; K112-E116 PolarHBondContact O-N 2.94Å; K112-F145 HydrophobicContact CB-CE1 3.67Å; K112-F145 HydrophobicContact CB-CZ 3.84Å; K112-F145 HydrophobicContact CD-CE1 4.17Å; K112-F145 HydrophobicContact CG-CE1 3.73Å; K112-F145 HydrophobicContact CG-CZ 4.38Å
113L98.3Very high97.6Very high82 Ų8277 Ų7743%0.42936%0.361SS..Hα-helixtrans-59.1-45.7175.717762.3000111.4V66 Q109 L110 S117V66-L113 HydrophobicContact CG1-CD2 4.3Å; V66-L113 HydrophobicContact CG2-CD2 3.96Å; V66-L113 HydrophobicContact CG2-CG 4.49Å; Q109-L113 PolarHBondContact O-N 2.63Å; L110-L113 WeakPolarHBondContact O-CB 3.36Å; L110-L113 PolarHBondContact O-N 3.2Å; L113-S117 WeakPolarHBondContact O-CB 3.46Å; L113-S117 PolarHBondContact O-N 2.97Å; L113-S117 PolarHBondContact O-OG 2.71Å
114L98.6Very high97.5Very high0 Ų075 Ų750%036%0.36CS..Hα-helixtrans-61.5-47.7176.1-74.8173.8000112.1V64 V66 A76 T77 C78 L99 L110 G111 K112 E116 S117 L118V64-L114 HydrophobicContact CB-CD2 4.41Å; V64-L114 HydrophobicContact CG1-CD2 3.98Å; V66-L114 HydrophobicContact CG2-CD2 3.78Å; V66-L114 HydrophobicContact CG2-CG 4.06Å; A76-L114 HydrophobicContact CB-CD1 3.66Å; A76-L114 HydrophobicContact CB-CG 4.37Å; T77-L114 WeakPolarHBondContact O-CD1 3.12Å; C78-L114 HydrophobicContact CB-CD1 4.43Å; L99-L114 HydrophobicContact CG-CD1 4.28Å; L110-L114 WeakPolarHBondContact O-CG 3.4Å; L110-L114 PolarHBondContact O-N 3.22Å; G111-L114 PolarHBondContact O-N 3.36Å; K112-L114 VanDerWaalsContact C-N 3.34Å; K112-L114 PolarHBondContact O-N 2.91Å; L114-E116 PolarHBondContact O-N 3.28Å; L114-S117 PolarHBondContact O-N 3.25Å; L114-L118 WeakPolarHBondContact O-CB 3.27Å; L114-L118 PolarHBondContact O-N 3.27Å
115L98.2Very high97.4Very high8 Ų871 Ų714%0.04234%0.339CS..Hα-helixtrans-62-42.4179.9-75173.2000112.8L96 L99 G111 K112 L118 R119 Y141 Y142 F145 F147L96-L115 HydrophobicContact CD2-CD2 3.34Å; L99-L115 HydrophobicContact CD1-CD1 4.42Å; L99-L115 HydrophobicContact CD1-CD2 3.83Å; L99-L115 HydrophobicContact CD1-CG 3.82Å; G111-L115 WeakPolarHBondContact O-CG 3.47Å; G111-L115 PolarHBondContact O-N 2.83Å; K112-L115 PolarHBondContact O-N 3.45Å; L115-L118 PolarHBondContact O-N 2.9Å; L115-R119 WeakPolarHBondContact O-CB 3.42Å; L115-R119 PolarHBondContact O-N 3.2Å; L115-Y141 HydrophobicContact CD1-CE1 4.01Å; L115-Y142 HydrophobicContact CD1-CD1 4.13Å; L115-Y142 HydrophobicContact CD1-CE1 4.16Å; L115-Y142 HydrophobicContact CD2-CD1 4.28Å; L115-Y142 HydrophobicContact CD2-CE1 4.03Å; L115-F145 HydrophobicContact CB-CD1 4.33Å; L115-F145 HydrophobicContact CB-CG 4.48Å; L115-F145 HydrophobicContact CD1-CB 4.34Å; L115-F145 HydrophobicContact CD1-CD1 4.02Å; L115-F145 HydrophobicContact CD1-CD2 3.32Å; L115-F145 HydrophobicContact CD1-CE1 4.16Å; L115-F145 HydrophobicContact CD1-CE2 3.47Å; L115-F145 VanDerWaalsContact CD1-CE2 3.47Å; L115-F145 HydrophobicContact CD1-CG 3.61Å; L115-F145 HydrophobicContact CD1-CZ 3.9Å; L115-F147 HydrophobicContact CD2-CE2 4.25Å
116E97.5Very high97.3Very high68 Ų6880.8 Ų80.832%0.31838%0.375SS..Hα-helixtrans-68-40.2177.4-179.949.7-143.600111.4K112 L114 R119 Q120K112-E116 WeakPolarHBondContact O-CB 3.24Å; K112-E116 PolarHBondContact O-N 2.94Å; L114-E116 PolarHBondContact O-N 3.28Å; E116-R119 PolarHBondContact O-N 3.24Å; E116-R119 IonicContact OE1-CZ 3.48Å; E116-R119 VanDerWaalsContact OE1-CZ 3.24Å; E116-R119 IonicContact OE1-NE 3.37Å; E116-R119 IonicContact OE1-NH2 3.71Å; E116-R119 PolarHBondContact OE1-NH2 3.41Å; E116-R119 IonicContact OE2-CZ 3.03Å; E116-R119 VanDerWaalsContact OE2-CZ 3.27Å; E116-R119 IonicContact OE2-NE 3.92Å; E116-R119 PolarHBondContact OE2-NE 2.94Å; E116-R119 IonicContact OE2-NH2 2.63Å; E116-R119 PolarHBondContact OE2-NH2 3.45Å; E116-Q120 WeakPolarHBondContact O-CG 3.5Å; E116-Q120 PolarHBondContact O-N 2.92Å; E116-Q120 WeakPolarHBondContact OE1-CG 3.31Å; E116-Q120 PolarHBondContact OE1-NE2 2.92Å
117S97.8Very high97.3Very high42 Ų4275.2 Ų75.229%0.29436%0.357SS..Hα-helixtrans-62.1-46.3174.8-57.40000111.4L113 L114 R119 Q120 L121L113-S117 WeakPolarHBondContact O-CB 3.46Å; L113-S117 PolarHBondContact O-N 2.97Å; L113-S117 PolarHBondContact O-OG 2.71Å; L114-S117 PolarHBondContact O-N 3.25Å; S117-R119 PolarHBondContact O-N 3.46Å; S117-Q120 PolarHBondContact O-N 3.46Å; S117-L121 WeakPolarHBondContact O-CB 3.27Å; S117-L121 PolarHBondContact O-N 3.03Å
118L97.7Very high97.3Very high3 Ų373.1 Ų73.12%0.01633%0.329CS..Hα-helixtrans-62.6-42.1176.3-176.1150.8000111.5L80 L96 L114 L115 Q120 L121 A122 V130L80-L118 HydrophobicContact CB-CD1 3.98Å; L80-L118 HydrophobicContact CB-CG 4.12Å; L80-L118 HydrophobicContact CD1-CD1 4.27Å; L80-L118 HydrophobicContact CD1-CD2 4.01Å; L80-L118 HydrophobicContact CD1-CG 4.06Å; L96-L118 HydrophobicContact CB-CD1 3.78Å; L96-L118 HydrophobicContact CB-CD2 4.37Å; L96-L118 HydrophobicContact CD1-CD1 3.4Å; L96-L118 VanDerWaalsContact CD1-CD1 3.4Å; L96-L118 HydrophobicContact CG-CD1 4.12Å; L114-L118 WeakPolarHBondContact O-CB 3.27Å; L114-L118 PolarHBondContact O-N 3.27Å; L115-L118 PolarHBondContact O-N 2.9Å; L118-Q120 VanDerWaalsContact C-N 3.33Å; L118-Q120 PolarHBondContact O-N 2.73Å; L118-L121 PolarHBondContact O-N 3.41Å; L118-A122 VanDerWaalsContact O-CB 3.32Å; L118-A122 WeakPolarHBondContact O-CB 3.41Å; L118-A122 PolarHBondContact O-N 2.87Å; L118-V130 HydrophobicContact CD2-CG1 3.79Å; L118-V130 HydrophobicContact CD2-CG2 4.46Å
119R96.5Very high97.3Very high89 Ų8970.1 Ų70.134%0.33632%0.32SS..Hα-helixtrans-61.9-41.4176.9-170.2-168.56266.1-18.9111.6L115 E116 S117 K123L115-R119 WeakPolarHBondContact O-CB 3.42Å; L115-R119 PolarHBondContact O-N 3.2Å; E116-R119 PolarHBondContact O-N 3.24Å; E116-R119 IonicContact OE1-CZ 3.48Å; E116-R119 VanDerWaalsContact OE1-CZ 3.24Å; E116-R119 IonicContact OE1-NE 3.37Å; E116-R119 IonicContact OE1-NH2 3.71Å; E116-R119 PolarHBondContact OE1-NH2 3.41Å; E116-R119 IonicContact OE2-CZ 3.03Å; E116-R119 VanDerWaalsContact OE2-CZ 3.27Å; E116-R119 IonicContact OE2-NE 3.92Å; E116-R119 PolarHBondContact OE2-NE 2.94Å; E116-R119 IonicContact OE2-NH2 2.63Å; E116-R119 PolarHBondContact OE2-NH2 3.45Å; S117-R119 PolarHBondContact O-N 3.46Å; R119-K123 WeakPolarHBondContact O-CB 3.33Å; R119-K123 WeakPolarHBondContact O-CG 3.28Å; R119-K123 PolarHBondContact O-N 3.47Å; R119-K123 VanDerWaalsContact O-N 3.08Å
120Q97.7Very high97.3Very high111 Ų11165.5 Ų65.552%0.51930%0.301SS..Hα-helixtrans-65.6-45175.6-72.2178.742.900111.2E116 S117 L118 K123 H124E116-Q120 WeakPolarHBondContact O-CG 3.5Å; E116-Q120 PolarHBondContact O-N 2.92Å; E116-Q120 WeakPolarHBondContact OE1-CG 3.31Å; E116-Q120 PolarHBondContact OE1-NE2 2.92Å; S117-Q120 PolarHBondContact O-N 3.46Å; L118-Q120 VanDerWaalsContact C-N 3.33Å; L118-Q120 PolarHBondContact O-N 2.73Å; Q120-K123 PolarHBondContact O-N 2.93Å; Q120-H124 WeakPolarHBondContact O-CB 3.26Å; Q120-H124 PolarHBondContact O-N 3.13Å
121L97.6Very high97.3Very high45 Ų4565.8 Ų65.824%0.23631%0.306CS..Hα-helixtrans-60.3-47.9176.7-177.859.6000111.6Y62 V64 L80 S117 L118 K123 H124 L125Y62-L121 HydrophobicContact CD1-CD2 4.38Å; Y62-L121 HydrophobicContact CG-CD2 4.18Å; V64-L121 HydrophobicContact CG2-CD2 4.19Å; L80-L121 HydrophobicContact CB-CD2 4.43Å; L80-L121 HydrophobicContact CD2-CB 4.28Å; L80-L121 HydrophobicContact CD2-CD2 3.8Å; L80-L121 HydrophobicContact CD2-CG 3.75Å; S117-L121 WeakPolarHBondContact O-CB 3.27Å; S117-L121 PolarHBondContact O-N 3.03Å; L118-L121 PolarHBondContact O-N 3.41Å; L121-K123 VanDerWaalsContact C-N 3.35Å; L121-K123 PolarHBondContact O-N 3.25Å; L121-H124 WeakPolarHBondContact O-CB 3.2Å; L121-H124 PolarHBondContact O-N 3.36Å; L121-H124 VanDerWaalsContact O-N 3.15Å; L121-L125 HydrophobicContact CD1-CD1 3.71Å; L121-L125 HydrophobicContact CD1-CG 4.18Å; L121-L125 HydrophobicContact CD2-CD1 4.45Å; L121-L125 HydrophobicContact CG-CD1 3.66Å; L121-L125 HydrophobicContact CG-CG 4.5Å; L121-L125 WeakPolarHBondContact O-CB 3.39Å; L121-L125 WeakPolarHBondContact O-CD1 3.49Å; L121-L125 VanDerWaalsContact O-CG 3.26Å; L121-L125 WeakPolarHBondContact O-CG 2.99Å; L121-L125 PolarHBondContact O-N 2.94Å
122A97.7Very high97.2Very high3 Ų367.2 Ų67.23%0.02531%0.312CS..Hα-helixtrans-61.8-40.1177.900000112.4L80 L118 L125 R126 C127 V130L80-A122 HydrophobicContact CD1-CB 4.39Å; L80-A122 HydrophobicContact CD2-CB 4.17Å; L118-A122 VanDerWaalsContact O-CB 3.32Å; L118-A122 WeakPolarHBondContact O-CB 3.41Å; L118-A122 PolarHBondContact O-N 2.87Å; A122-L125 CarbonylContact O-C 3.55Å; A122-L125 PolarHBondContact O-N 3.26Å; A122-R126 PolarHBondContact O-N 3.44Å; A122-C127 HydrophobicContact CB-CB 4.12Å; A122-C127 WeakPolarHBondContact O-CB 3.36Å; A122-C127 PolarHBondContact O-N 2.84Å; A122-C127 PolarHBondContact O-SG 3.2Å; A122-V130 HydrophobicContact CB-CG2 3.43Å; A122-V130 VanDerWaalsContact CB-CG2 3.43Å
123K97.2Very high97.1Very high137 Ų13767.3 Ų67.360%0.59631%0.314SS*.Hα-helixtrans-64.8-42173.2-76.4-175.3-179.9179.90112.1R119 Q120 L121 L125 R126R119-K123 WeakPolarHBondContact O-CB 3.33Å; R119-K123 WeakPolarHBondContact O-CG 3.28Å; R119-K123 PolarHBondContact O-N 3.47Å; R119-K123 VanDerWaalsContact O-N 3.08Å; Q120-K123 PolarHBondContact O-N 2.93Å; L121-K123 VanDerWaalsContact C-N 3.35Å; L121-K123 PolarHBondContact O-N 3.25Å; K123-L125 VanDerWaalsContact C-N 3.3Å; K123-L125 PolarHBondContact O-N 3.11Å; K123-R126 WeakPolarHBondContact O-CA 3.33Å; K123-R126 PolarHBondContact O-N 2.98Å
124H97.1Very high97Very high153 Ų15365.6 Ų65.671%0.70831%0.308SS*.Hα-helixtrans-61.3-41.1176.5-179.977.5000111.7Q120 L121 R126Q120-H124 WeakPolarHBondContact O-CB 3.26Å; Q120-H124 PolarHBondContact O-N 3.13Å; L121-H124 WeakPolarHBondContact O-CB 3.2Å; L121-H124 PolarHBondContact O-N 3.36Å; L121-H124 VanDerWaalsContact O-N 3.15Å; H124-R126 PolarHBondContact O-N 3.11Å
125L95.6Very high96.8Very high42 Ų4272.1 Ų72.122%0.2234%0.336CS..THydrogen-bonded Turntrans-76.97.3174.9-62.7164.1000113.2Y62 L80 L82 L121 A122 K123 C127Y62-L125 HydrophobicContact CD2-CD1 4.27Å; Y62-L125 HydrophobicContact CE2-CD1 4.01Å; L80-L125 HydrophobicContact CD2-CD1 3.76Å; L82-L125 HydrophobicContact CD1-CB 4.27Å; L82-L125 HydrophobicContact CD1-CD1 3.97Å; L82-L125 HydrophobicContact CD1-CD2 4.26Å; L82-L125 HydrophobicContact CD1-CG 4.38Å; L82-L125 HydrophobicContact CD2-CB 4.25Å; L82-L125 HydrophobicContact CD2-CD1 4.03Å; L82-L125 HydrophobicContact CG-CD1 4.24Å; L121-L125 HydrophobicContact CD1-CD1 3.71Å; L121-L125 HydrophobicContact CD1-CG 4.18Å; L121-L125 HydrophobicContact CD2-CD1 4.45Å; L121-L125 HydrophobicContact CG-CD1 3.66Å; L121-L125 HydrophobicContact CG-CG 4.5Å; L121-L125 WeakPolarHBondContact O-CB 3.39Å; L121-L125 WeakPolarHBondContact O-CD1 3.49Å; L121-L125 VanDerWaalsContact O-CG 3.26Å; L121-L125 WeakPolarHBondContact O-CG 2.99Å; L121-L125 PolarHBondContact O-N 2.94Å; A122-L125 CarbonylContact O-C 3.55Å; A122-L125 PolarHBondContact O-N 3.26Å; K123-L125 VanDerWaalsContact C-N 3.3Å; K123-L125 PolarHBondContact O-N 3.11Å; L125-C127 VanDerWaalsContact C-N 3.26Å; L125-C127 PolarHBondContact O-N 3.27Å
126R95.6Very high96.6Very high219 Ų21978.5 Ų78.583%0.82637%0.37SS*.THydrogen-bonded Turntrans56.335.1177.8-53.6-178-175.9177.61.1113.7A122 K123 H124 Y128A122-R126 PolarHBondContact O-N 3.44Å; K123-R126 WeakPolarHBondContact O-CA 3.33Å; K123-R126 PolarHBondContact O-N 2.98Å; H124-R126 PolarHBondContact O-N 3.11Å; R126-Y128 PolarHBondContact O-N 3.38Å
127C97.4Very high96.6Very high20 Ų2082.3 Ų82.314%0.13539%0.388CS..EExtended strand (participates in β ladder)trans-63.1130.2171.9-61.20000110.3L82 A92 A122 L125 K129L82-C127 WeakPolarHBondContact CD2-SG 3.37Å; A92-C127 CarbonylContact O-C 3.53Å; A92-C127 WeakPolarHBondContact O-CA 3.14Å; A122-C127 HydrophobicContact CB-CB 4.12Å; A122-C127 WeakPolarHBondContact O-CB 3.36Å; A122-C127 PolarHBondContact O-N 2.84Å; A122-C127 PolarHBondContact O-SG 3.2Å; L125-C127 VanDerWaalsContact C-N 3.26Å; L125-C127 PolarHBondContact O-N 3.27Å; C127-K129 VanDerWaalsContact C-N 3.29Å
128Y96Very high96.6Very high90 Ų9083.6 Ų83.635%0.35339%0.391SS..EExtended strand (participates in β ladder)trans-75.6-23.3175.373.4-90000111.9H88 A92 R93 R126H88-Y128 AromaticContact CD2-CE2 3.81Å; H88-Y128 AromaticContact CD2-CZ 3.6Å; H88-Y128 PolarHBondContact CD2-OH 3.48Å; A92-Y128 WeakPolarHBondContact O-CD1 3.26Å; A92-Y128 WeakPolarHBondContact O-CE1 3.49Å; A92-Y128 PolarHBondContact O-N 2.9Å; R93-Y128 HydrophobicContact CB-CE1 3.95Å; R126-Y128 PolarHBondContact O-N 3.38Å
129K96.3Very high96.5Very high85 Ų8584.5 Ų84.537%0.3740%0.397SS..EExtended strand (participates in β ladder)trans-154.2161.6170.470.4-175-178.31780112.2R93 G94 C127R93-K129 HydrophobicContact CG-CG 3.97Å; G94-K129 PolarHBondContact N-O 3.41Å; C127-K129 VanDerWaalsContact C-N 3.29Å
130V97.8Very high96.6Very high39 Ų3983.9 Ų83.924%0.23641%0.405CS..EExtended strand (participates in β ladder)trans-119.6132.4167.5-179.50000108.4G94 L118 A122 F147G94-V130 CarbonylContact O-C 3.47Å; G94-V130 VanDerWaalsContact O-CA 3.24Å; G94-V130 WeakPolarHBondContact O-CA 3.14Å; L118-V130 HydrophobicContact CD2-CG1 3.79Å; L118-V130 HydrophobicContact CD2-CG2 4.46Å; A122-V130 HydrophobicContact CB-CG2 3.43Å; A122-V130 VanDerWaalsContact CB-CG2 3.43Å; V130-F147 HydrophobicContact CB-CE1 4.35Å; V130-F147 HydrophobicContact CG1-CE1 4.03Å; V130-F147 HydrophobicContact CG1-CZ 4.17Å
131S96.9Very high96.5Very high33 Ų3382.2 Ų82.223%0.23139%0.394CS..EExtended strand (participates in β ladder)trans-119.5159173.754.90000111.3G94 R95 L96G94-S131 PolarHBondContact O-N 3.5Å; R95-S131 CarbonylContact C-O 3.58Å; R95-S131 VanDerWaalsContact CA-O 3.29Å; R95-S131 WeakPolarHBondContact CA-O 3.47Å; L96-S131 PolarHBondContact N-O 3.03Å
132L97Very high96.5Very high37 Ų3781.1 Ų81.119%0.19439%0.387CS..  trans-146.5160.7172.36786.6000109.3L96 C134 Y142 F147L96-L132 HydrophobicContact CB-CB 4.11Å; L96-L132 HydrophobicContact CD2-CB 4.31Å; L96-L132 HydrophobicContact CD2-CD2 3.81Å; L96-L132 HydrophobicContact CG-CB 4.4Å; L132-C134 HydrophobicContact CD1-CB 3.76Å; L132-Y142 HydrophobicContact CD1-CD1 4.49Å; L132-Y142 HydrophobicContact CD1-CD2 3.82Å; L132-Y142 HydrophobicContact CD1-CE2 4.01Å; L132-Y142 HydrophobicContact CD1-CG 4.06Å; L132-Y142 HydrophobicContact CD2-CD1 3.34Å; L132-Y142 HydrophobicContact CD2-CD2 4.15Å; L132-Y142 HydrophobicContact CD2-CE1 3.68Å; L132-Y142 HydrophobicContact CD2-CE2 4.42Å; L132-Y142 HydrophobicContact CD2-CG 3.6Å; L132-F147 HydrophobicContact CD2-CD1 3.73Å; L132-F147 HydrophobicContact CD2-CD2 3.94Å; L132-F147 HydrophobicContact CD2-CE1 3.67Å; L132-F147 HydrophobicContact CD2-CE2 3.88Å; L132-F147 HydrophobicContact CD2-CG 3.86Å; L132-F147 HydrophobicContact CD2-CZ 3.75Å; L132-F147 HydrophobicContact CG-CD1 4.21Å; L132-F147 HydrophobicContact CG-CE1 4.28Å
133E95.4Very high96.5Very high108 Ų10885.5 Ų85.551%0.50541%0.407SS..  trans-114.7136.6168.6-68.5160.6-168.500108F156E133-F156 VanDerWaalsContact CD-CD2 3.4Å; E133-F156 VanDerWaalsContact CD-CE2 3.47Å; E133-F156 HydrophobicContact CG-CD2 4.29Å; E133-F156 WeakPolarHBondContact OE1-CD2 3.34Å; E133-F156 VanDerWaalsContact OE2-CD2 3.28Å; E133-F156 WeakPolarHBondContact OE2-CD2 3.33Å; E133-F156 WeakPolarHBondContact OE2-CE2 3.48Å; E133-F156 WeakPolarHBondContact OE2-CZ 3.44Å
134C95Very high96.5Very high45 Ų4586.1 Ų86.130%0.30441%0.412SS..  trans-147163.9178.468.90000111.2L132 L138 Y142L132-C134 HydrophobicContact CD1-CB 3.76Å; C134-L138 HydrophobicContact CB-CB 4.06Å; C134-L138 HydrophobicContact CB-CD1 4.45Å; C134-Y142 HydrophobicContact CB-CD2 3.89Å; C134-Y142 HydrophobicContact CB-CE2 3.59Å
135K95.2Very high96.4Very high138 Ų13881.8 Ų81.860%0.639%0.391SS*.  trans-66.5150169.3-62.4-177.7-179.6-1780109.8E137 L138K135-E137 HydrophobicContact CB-CG 3.94Å; K135-E137 HydrophobicContact CD-CG 4.49Å; K135-E137 PolarHBondContact O-N 3.39Å; K135-E137 VanDerWaalsContact O-N 3.11Å; K135-L138 HydrophobicContact CB-CD1 4.48Å; K135-L138 WeakPolarHBondContact O-CA 3.48Å; K135-L138 WeakPolarHBondContact O-CB 3.2Å; K135-L138 PolarHBondContact O-N 3.1Å
136D94.8Very high96.4Very high142 Ų14282.6 Ų82.676%0.75941%0.409SS*.G310 helixtrans-51.9-38.9179.5-65.6-24.8000113.1L138 V139D136-L138 PolarHBondContact O-N 3.46Å; D136-V139 WeakPolarHBondContact O-CB 3.13Å; D136-V139 PolarHBondContact O-N 3.24Å; D136-V139 VanDerWaalsContact O-N 3.16Å
137E97.1Very high96.5Very high148 Ų14874.3 Ų74.369%0.69238%0.379SS*.G310 helixtrans-62.2-20.1177.668.6-166.4-161.200114.2K135K135-E137 HydrophobicContact CB-CG 3.94Å; K135-E137 HydrophobicContact CD-CG 4.49Å; K135-E137 PolarHBondContact O-N 3.39Å; K135-E137 VanDerWaalsContact O-N 3.11Å
138L96.4Very high96.4Very high68 Ų6881.6 Ų81.636%0.35641%0.412SS..G310 helixtrans-98-7.7179.8-64.5174.1000113.2C134 K135 D136 Y141 Y142C134-L138 HydrophobicContact CB-CB 4.06Å; C134-L138 HydrophobicContact CB-CD1 4.45Å; K135-L138 HydrophobicContact CB-CD1 4.48Å; K135-L138 WeakPolarHBondContact O-CA 3.48Å; K135-L138 WeakPolarHBondContact O-CB 3.2Å; K135-L138 PolarHBondContact O-N 3.1Å; D136-L138 PolarHBondContact O-N 3.46Å; L138-Y141 VanDerWaalsContact O-CB 3.32Å; L138-Y141 WeakPolarHBondContact O-CB 3.37Å; L138-Y141 PolarHBondContact O-N 3.35Å; L138-Y141 VanDerWaalsContact O-N 3.09Å; L138-Y142 HydrophobicContact CB-CD2 4.27Å; L138-Y142 HydrophobicContact CB-CE2 4.09Å; L138-Y142 WeakPolarHBondContact O-CD2 3.41Å; L138-Y142 PolarHBondContact O-N 3.3Å
139V96.5Very high96.3Very high23 Ų2383.6 Ų83.614%0.13942%0.422CS..Hα-helixtrans-55.6-49.8178.7170.70000111.9D136 Y141 Y142 E143 K149D136-V139 WeakPolarHBondContact O-CB 3.13Å; D136-V139 PolarHBondContact O-N 3.24Å; D136-V139 VanDerWaalsContact O-N 3.16Å; V139-Y141 PolarHBondContact O-N 3.04Å; V139-Y141 VanDerWaalsContact O-N 3.11Å; V139-Y142 PolarHBondContact O-N 3.28Å; V139-E143 HydrophobicContact CG1-CG 4.01Å; V139-E143 WeakPolarHBondContact CG1-OE1 3.43Å; V139-E143 WeakPolarHBondContact O-CG 3.31Å; V139-E143 PolarHBondContact O-N 3.39Å; V139-K149 VanDerWaalsContact CG1-CE 3.47Å
140P97.5Very high96.1Very high76 Ų7684.9 Ų84.949%0.49443%0.429SS..Hα-helixtrans-60.8-27.2-179.9-23.635.1000113Q144P140-Q144 WeakPolarHBondContact O-CG 2.83Å
141Y96.6Very high95.6Very high75 Ų7591.4 Ų91.429%0.29446%0.458SS..Hα-helixtrans-68.2-47.2175.4172.1-103.2000111.2G111 L115 L138 V139 Q144 F145G111-Y141 WeakPolarHBondContact CA-OH 3.45Å; L115-Y141 HydrophobicContact CD1-CE1 4.01Å; L138-Y141 VanDerWaalsContact O-CB 3.32Å; L138-Y141 WeakPolarHBondContact O-CB 3.37Å; L138-Y141 PolarHBondContact O-N 3.35Å; L138-Y141 VanDerWaalsContact O-N 3.09Å; V139-Y141 PolarHBondContact O-N 3.04Å; V139-Y141 VanDerWaalsContact O-N 3.11Å; Y141-Q144 WeakPolarHBondContact O-CB 2.76Å; Y141-F145 HydrophobicContact CD2-CE2 4.16Å; Y141-F145 HydrophobicContact CE1-CE2 4.14Å; Y141-F145 AromaticContact CE2-CE2 3.76Å; Y141-F145 HydrophobicContact CE2-CE2 3.76Å; Y141-F145 HydrophobicContact CE2-CZ 4.19Å; Y141-F145 AromaticContact CZ-CE2 3.75Å; Y141-F145 WeakPolarHBondContact O-CD2 3.49Å; Y141-F145 WeakPolarHBondContact O-CE2 3.29Å
142Y97.8Very high95.2Very high23 Ų2393.2 Ų93.29%0.0948%0.481CS..Hα-helixtrans-74.2-31.1-179-70.8-68.2000113.4L96 L99 L115 L132 C134 L138 V139 Q144 F145 F147L96-Y142 HydrophobicContact CD2-CE1 3.88Å; L99-Y142 HydrophobicContact CD1-CE1 4.39Å; L115-Y142 HydrophobicContact CD1-CD1 4.13Å; L115-Y142 HydrophobicContact CD1-CE1 4.16Å; L115-Y142 HydrophobicContact CD2-CD1 4.28Å; L115-Y142 HydrophobicContact CD2-CE1 4.03Å; L132-Y142 HydrophobicContact CD1-CD1 4.49Å; L132-Y142 HydrophobicContact CD1-CD2 3.82Å; L132-Y142 HydrophobicContact CD1-CE2 4.01Å; L132-Y142 HydrophobicContact CD1-CG 4.06Å; L132-Y142 HydrophobicContact CD2-CD1 3.34Å; L132-Y142 HydrophobicContact CD2-CD2 4.15Å; L132-Y142 HydrophobicContact CD2-CE1 3.68Å; L132-Y142 HydrophobicContact CD2-CE2 4.42Å; L132-Y142 HydrophobicContact CD2-CG 3.6Å; C134-Y142 HydrophobicContact CB-CD2 3.89Å; C134-Y142 HydrophobicContact CB-CE2 3.59Å; L138-Y142 HydrophobicContact CB-CD2 4.27Å; L138-Y142 HydrophobicContact CB-CE2 4.09Å; L138-Y142 WeakPolarHBondContact O-CD2 3.41Å; L138-Y142 PolarHBondContact O-N 3.3Å; V139-Y142 PolarHBondContact O-N 3.28Å; Y142-Q144 PolarHBondContact O-N 3.41Å; Y142-F145 PolarHBondContact O-N 3.06Å; Y142-F147 HydrophobicContact CD1-CD2 4.39Å; Y142-F147 WeakPolarHBondContact O-CD2 3.36Å; Y142-F147 PolarHBondContact O-N 3.3Å
143E97.4Very high94.6Very high95 Ų9598 Ų9844%0.44451%0.507SS..Hα-helixtrans-59.6-31.2175.7-74.8177.2157.100112.7V139 F145 G146 F147V139-E143 HydrophobicContact CG1-CG 4.01Å; V139-E143 WeakPolarHBondContact CG1-OE1 3.43Å; V139-E143 WeakPolarHBondContact O-CG 3.31Å; V139-E143 PolarHBondContact O-N 3.39Å; E143-F145 PolarHBondContact O-N 3.24Å; E143-F145 VanDerWaalsContact O-N 3.08Å; E143-G146 PolarHBondContact O-N 3.19Å; E143-F147 WeakPolarHBondContact CA-O 3.43Å
144Q96.6Very high93.8Very high150 Ų15096.3 Ų96.370%0.70151%0.507SS*.THydrogen-bonded Turntrans-60.7-18.6173.3-66.9171.2-1.300113.6P140 Y141 Y142P140-Q144 WeakPolarHBondContact O-CG 2.83Å; Y141-Q144 WeakPolarHBondContact O-CB 2.76Å; Y142-Q144 PolarHBondContact O-N 3.41Å
145F96Very high93.4Very high61 Ų61100.8 Ų100.827%0.26853%0.528SS..THydrogen-bonded Turntrans-105.212.8178.9-55.8-80.6000113K112 L115 Y141 Y142 E143 F147K112-F145 HydrophobicContact CB-CE1 3.67Å; K112-F145 HydrophobicContact CB-CZ 3.84Å; K112-F145 HydrophobicContact CD-CE1 4.17Å; K112-F145 HydrophobicContact CG-CE1 3.73Å; K112-F145 HydrophobicContact CG-CZ 4.38Å; L115-F145 HydrophobicContact CB-CD1 4.33Å; L115-F145 HydrophobicContact CB-CG 4.48Å; L115-F145 HydrophobicContact CD1-CB 4.34Å; L115-F145 HydrophobicContact CD1-CD1 4.02Å; L115-F145 HydrophobicContact CD1-CD2 3.32Å; L115-F145 HydrophobicContact CD1-CE1 4.16Å; L115-F145 HydrophobicContact CD1-CE2 3.47Å; L115-F145 VanDerWaalsContact CD1-CE2 3.47Å; L115-F145 HydrophobicContact CD1-CG 3.61Å; L115-F145 HydrophobicContact CD1-CZ 3.9Å; Y141-F145 HydrophobicContact CD2-CE2 4.16Å; Y141-F145 HydrophobicContact CE1-CE2 4.14Å; Y141-F145 AromaticContact CE2-CE2 3.76Å; Y141-F145 HydrophobicContact CE2-CE2 3.76Å; Y141-F145 HydrophobicContact CE2-CZ 4.19Å; Y141-F145 AromaticContact CZ-CE2 3.75Å; Y141-F145 WeakPolarHBondContact O-CD2 3.49Å; Y141-F145 WeakPolarHBondContact O-CE2 3.29Å; Y142-F145 PolarHBondContact O-N 3.06Å; E143-F145 PolarHBondContact O-N 3.24Å; E143-F145 VanDerWaalsContact O-N 3.08Å; F145-F147 HydrophobicContact CB-CD2 4.18Å; F145-F147 HydrophobicContact CB-CE2 4.35Å
146G96Very high93.2Very high59 Ų59100.3 Ų100.361%0.60853%0.526SS*.THydrogen-bonded Turntrans85.28.8176.200000114.8E143E143-G146 PolarHBondContact O-N 3.19Å
147F96.9Very high93.1Very high45 Ų45101 Ų10120%0.19753%0.529CS..  trans-71.1147.6166.4-68.8-84.8000110L115 V130 L132 Y142 E143 F145L115-F147 HydrophobicContact CD2-CE2 4.25Å; V130-F147 HydrophobicContact CB-CE1 4.35Å; V130-F147 HydrophobicContact CG1-CE1 4.03Å; V130-F147 HydrophobicContact CG1-CZ 4.17Å; L132-F147 HydrophobicContact CD2-CD1 3.73Å; L132-F147 HydrophobicContact CD2-CD2 3.94Å; L132-F147 HydrophobicContact CD2-CE1 3.67Å; L132-F147 HydrophobicContact CD2-CE2 3.88Å; L132-F147 HydrophobicContact CD2-CG 3.86Å; L132-F147 HydrophobicContact CD2-CZ 3.75Å; L132-F147 HydrophobicContact CG-CD1 4.21Å; L132-F147 HydrophobicContact CG-CE1 4.28Å; Y142-F147 HydrophobicContact CD1-CD2 4.39Å; Y142-F147 WeakPolarHBondContact O-CD2 3.36Å; Y142-F147 PolarHBondContact O-N 3.3Å; E143-F147 WeakPolarHBondContact CA-O 3.43Å; F145-F147 HydrophobicContact CB-CD2 4.18Å; F145-F147 HydrophobicContact CB-CE2 4.35Å
148Q95.6Very high92.9Very high173 Ų17397.4 Ų97.481%0.80852%0.517SS*.  trans-138.1151.4179.4-64.6179.8-7.200109.1
149K94.2Very high92.9Very high132 Ų132101.4 Ų101.457%0.57453%0.534SS*.  trans-70.4140.4170.3-60.7-175.3-172.3-179.20109.7V139V139-K149 VanDerWaalsContact CG1-CE 3.47Å
150E91.6Very high92.8Very high112 Ų112110.3 Ų110.352%0.52357%0.565SS.*  trans-95.986.6171.8-73.3-86-171.600108.8G152 N153 S154E150-G152 PolarHBondContact O-N 3.34Å; E150-N153 HydrophobicContact CB-CB 4.25Å; E150-N153 CarbonylContact O-C 3.52Å; E150-N153 PolarHBondContact O-N 3.5Å; E150-S154 WeakPolarHBondContact O-CB 3.48Å; E150-S154 PolarHBondContact O-N 2.97Å; E150-S154 PolarHBondContact O-OG 3.25Å
151E87.5Confident92.5Very high177 Ų177114.3 Ų114.383%0.82758%0.575SS**THydrogen-bonded Turntrans-55.2135.5-177.5-66.2-172.5174.100111.9N153E151-N153 PolarHBondContact O-N 3.49Å; E151-N153 VanDerWaalsContact O-N 3.1Å
152G88.6Confident92.3Very high70 Ų70116 Ų11672%0.72260%0.598SS**THydrogen-bonded Turntrans75.5-17.8-176.200000115.4E150E150-G152 PolarHBondContact O-N 3.34Å
153N84.1Confident91.7Very high137 Ų137120.8 Ų120.873%0.73363%0.632SS**THydrogen-bonded Turntrans-117.8-2.4-177.2-71.7-39.6000114E150 E151 N155E150-N153 HydrophobicContact CB-CB 4.25Å; E150-N153 CarbonylContact O-C 3.52Å; E150-N153 PolarHBondContact O-N 3.5Å; E151-N153 PolarHBondContact O-N 3.49Å; E151-N153 VanDerWaalsContact O-N 3.1Å; N153-N155 PolarHBondContact O-N 2.89Å
154S78Confident91Very high73 Ų73121.8 Ų121.851%0.5165%0.649SS.*  trans-9527-173.266.10000115.3E150E150-S154 WeakPolarHBondContact O-CB 3.48Å; E150-S154 PolarHBondContact O-N 2.97Å; E150-S154 PolarHBondContact O-OG 3.25Å
155N87Confident89.6Confident139 Ų139122.8 Ų122.874%0.74368%0.683SS**  trans-76.6126.6178.6-67.7-47.8000111.1N153N153-N155 PolarHBondContact O-N 2.89Å
156F90.3Very high89.3Confident128 Ų128125.9 Ų125.956%0.56170%0.704SS**  trans-105.3115.6171.4179.4-116.5000110.3E133 V158E133-F156 VanDerWaalsContact CD-CD2 3.4Å; E133-F156 VanDerWaalsContact CD-CE2 3.47Å; E133-F156 HydrophobicContact CG-CD2 4.29Å; E133-F156 WeakPolarHBondContact OE1-CD2 3.34Å; E133-F156 VanDerWaalsContact OE2-CD2 3.28Å; E133-F156 WeakPolarHBondContact OE2-CD2 3.33Å; E133-F156 WeakPolarHBondContact OE2-CE2 3.48Å; E133-F156 WeakPolarHBondContact OE2-CZ 3.44Å; F156-V158 HydrophobicContact CD1-CG2 3.88Å; F156-V158 HydrophobicContact CE1-CG2 3.18Å; F156-V158 HydrophobicContact CE2-CG2 3.99Å; F156-V158 HydrophobicContact CZ-CG2 3.26Å
157L92.6Very high89Confident158 Ų158129.4 Ų129.483%0.82771%0.709SS**  trans-118.5137-178.8-63.2172.9000109.5
158V94.2Very high88.5Confident72 Ų72134.1 Ų134.144%0.43674%0.737SS.*  trans-129.9122.2-175.8-176.60000110.5F156 R160F156-V158 HydrophobicContact CD1-CG2 3.88Å; F156-V158 HydrophobicContact CE1-CG2 3.18Å; F156-V158 HydrophobicContact CE2-CG2 3.99Å; F156-V158 HydrophobicContact CZ-CG2 3.26Å; V158-R160 HydrophobicContact CG1-CG 3.78Å
159Q95.5Very high88.1Confident152 Ų152131.8 Ų131.871%0.7173%0.733SS**  trans-99.8122.7162.2-170.817421.100108.6F161Q159-F161 HydrophobicContact CB-CE2 4.44Å; Q159-F161 HydrophobicContact CB-CZ 4.42Å; Q159-F161 VanDerWaalsContact CD-CZ 3.42Å; Q159-F161 HydrophobicContact CG-CE1 4.13Å; Q159-F161 HydrophobicContact CG-CE2 4.13Å; Q159-F161 HydrophobicContact CG-CZ 3.74Å
160R94.6Very high87.7Confident210 Ų210131.8 Ų131.879%0.79274%0.743SS**  trans-101.6130.4177.9-65.2-172.517483.82109.7V158V158-R160 HydrophobicContact CG1-CG 3.78Å
161F92.4Very high87.5Confident159 Ų159133.1 Ų133.170%0.69776%0.758SS**  trans-105.7135.6172.3-55.9-81.1000108.5Q159Q159-F161 HydrophobicContact CB-CE2 4.44Å; Q159-F161 HydrophobicContact CB-CZ 4.42Å; Q159-F161 VanDerWaalsContact CD-CZ 3.42Å; Q159-F161 HydrophobicContact CG-CE1 4.13Å; Q159-F161 HydrophobicContact CG-CE2 4.13Å; Q159-F161 HydrophobicContact CG-CZ 3.74Å
162S91.1Very high87.5Confident111 Ų111130 Ų13078%0.77675%0.753SS**PPolyproline II helixtrans-62.8143169.5-60.70000109.1S164S162-S164 PolarHBondContact O-N 2.59Å
163P86.2Confident87.4Confident124 Ų124134.6 Ų134.681%0.80576%0.755SS**PPolyproline II helixtrans-51.5134169.8-22.331.8000109.6A165P163-A165 PolarHBondContact O-N 3.15Å
164S81.4Confident87.7Confident115 Ų115134.4 Ų134.480%0.80476%0.757SS**PPolyproline II helixtrans-57.4128.9163.555.70000107.6S162S162-S164 PolarHBondContact O-N 2.59Å
165A68.8Low88.5Confident172 Ų172140 Ų140100%1.42178%0.78SS**  trans-540174.300000111.9P163P163-A165 PolarHBondContact O-N 3.15Å

Retrieved 165 of 165 residues in 190.4 ms (Link to these results)

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