A0A096N736_PAPAN Loading...

Serine peptidase inhibitor Kazal type 9

AlphaFold DB (A0A0D9RHL1), UniProt , Accession A0A096N736, Species PAPAN (Papio anubis, Olive baboon), Gene SPINK9, Length 86 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
1M63.1Low76.6Confident202 Ų202109.4 Ų109.4100%0.99560%0.597SS**  0-46.50-57.4-155.6-62.400113.5T4 A5M1-T4 WeakPolarHBondContact CA-OG1 3.34Å; M1-T4 PolarHBondContact O-OG1 3.24Å; M1-A5 PolarHBondContact O-N 2.94Å
2R69.1Low76.9Confident223 Ų223109.8 Ų109.884%0.84260%0.597SS**Hα-helixtrans-71.4-43.6177.3-66.4-177175.1-173.3-2.3113.2T4 A5 I6R2-T4 PolarHBondContact O-N 2.67Å; R2-A5 PolarHBondContact O-N 2.04Å; R2-I6 WeakPolarHBondContact O-CD1 3.45Å; R2-I6 VanDerWaalsContact O-CG1 3.28Å; R2-I6 WeakPolarHBondContact O-CG1 3.09Å; R2-I6 PolarHBondContact O-N 3.28Å; R2-I6 VanDerWaalsContact O-N 3.15Å
3A71.7Confident77.2Confident69 Ų69107 Ų10757%0.5759%0.586SS**Hα-helixtrans-65.8-38.1178.500000113.1I6 V7A3-I6 PolarHBondContact O-N 3.35Å; A3-V7 VanDerWaalsContact O-CG2 3.28Å; A3-V7 WeakPolarHBondContact O-CG2 3.46Å; A3-V7 PolarHBondContact O-N 3.15Å
4T73.3Confident77.3Confident86 Ų86108.1 Ų108.153%0.52859%0.59SS.*Hα-helixtrans-66.2-38.8177.747.10000112.1M1 R2 V7 L8M1-T4 WeakPolarHBondContact CA-OG1 3.34Å; M1-T4 PolarHBondContact O-OG1 3.24Å; R2-T4 PolarHBondContact O-N 2.67Å; T4-V7 PolarHBondContact O-N 2.94Å; T4-L8 WeakPolarHBondContact O-CB 3.49Å; T4-L8 WeakPolarHBondContact O-CD1 3.42Å; T4-L8 VanDerWaalsContact O-CG 3.29Å; T4-L8 WeakPolarHBondContact O-CG 3.5Å; T4-L8 PolarHBondContact O-N 2.94Å
5A75.6Confident77.1Confident47 Ų47105.2 Ų105.239%0.38859%0.586SS.*Hα-helixtrans-65-40.7174.400000111.7M1 R2 L8 L9M1-A5 PolarHBondContact O-N 2.94Å; R2-A5 PolarHBondContact O-N 2.04Å; A5-L8 PolarHBondContact O-N 2.8Å; A5-L9 WeakPolarHBondContact O-CB 3.33Å; A5-L9 WeakPolarHBondContact O-CD1 3.33Å; A5-L9 WeakPolarHBondContact O-CG 3.37Å; A5-L9 PolarHBondContact O-N 3Å
6I80.6Confident76.5Confident99 Ų99103.6 Ų103.651%0.50858%0.58SS.*Hα-helixtrans-64.8-44.3177.2-66.1163.6000110.9R2 A3 L8 L9 L10R2-I6 WeakPolarHBondContact O-CD1 3.45Å; R2-I6 VanDerWaalsContact O-CG1 3.28Å; R2-I6 WeakPolarHBondContact O-CG1 3.09Å; R2-I6 PolarHBondContact O-N 3.28Å; R2-I6 VanDerWaalsContact O-N 3.15Å; A3-I6 PolarHBondContact O-N 3.35Å; I6-L8 PolarHBondContact O-N 2.94Å; I6-L9 PolarHBondContact O-N 2.79Å; I6-L10 HydrophobicContact CG2-CD1 3.96Å; I6-L10 HydrophobicContact CG2-CG 4.43Å; I6-L10 VanDerWaalsContact O-CG 3.29Å; I6-L10 WeakPolarHBondContact O-CG 3.35Å; I6-L10 PolarHBondContact O-N 3.48Å
7V81.4Confident76.1Confident97 Ų97103.8 Ų103.859%0.58858%0.577SS**Hα-helixtrans-63.8-41.1178.6171.90000111.5A3 T4 L10 A11A3-V7 VanDerWaalsContact O-CG2 3.28Å; A3-V7 WeakPolarHBondContact O-CG2 3.46Å; A3-V7 PolarHBondContact O-N 3.15Å; T4-V7 PolarHBondContact O-N 2.94Å; V7-L10 PolarHBondContact O-N 3.05Å; V7-A11 WeakPolarHBondContact O-CB 3.36Å; V7-A11 PolarHBondContact O-N 3.37Å
8L81.9Confident75Confident113 Ų113107.8 Ų107.859%0.59259%0.588SS**Hα-helixtrans-66.5-40.7176.6-72.1166.1000112.1T4 A5 I6 A11 L12T4-L8 WeakPolarHBondContact O-CB 3.49Å; T4-L8 WeakPolarHBondContact O-CD1 3.42Å; T4-L8 VanDerWaalsContact O-CG 3.29Å; T4-L8 WeakPolarHBondContact O-CG 3.5Å; T4-L8 PolarHBondContact O-N 2.94Å; A5-L8 PolarHBondContact O-N 2.8Å; I6-L8 PolarHBondContact O-N 2.94Å; L8-A11 PolarHBondContact O-N 3.45Å; L8-L12 WeakPolarHBondContact O-CB 3.4Å; L8-L12 WeakPolarHBondContact O-CD1 3.28Å; L8-L12 VanDerWaalsContact O-CG 3.3Å; L8-L12 WeakPolarHBondContact O-CG 3.01Å; L8-L12 PolarHBondContact O-N 3.3Å
9L80.8Confident74.1Confident112 Ų112107 Ų10759%0.58659%0.591SS**Hα-helixtrans-62.4-44.9175.4-74.6166000111.4A5 I6 L12 T13A5-L9 WeakPolarHBondContact O-CB 3.33Å; A5-L9 WeakPolarHBondContact O-CD1 3.33Å; A5-L9 WeakPolarHBondContact O-CG 3.37Å; A5-L9 PolarHBondContact O-N 3Å; I6-L9 PolarHBondContact O-N 2.79Å; L9-L12 PolarHBondContact O-N 3.14Å; L9-T13 WeakPolarHBondContact O-CG2 3.49Å; L9-T13 PolarHBondContact O-N 3.42Å; L9-T13 PolarHBondContact O-OG1 3Å
10L83.1Confident73.3Confident101 Ų101105.8 Ų105.853%0.52959%0.586SS.*Hα-helixtrans-63.2-42.4177.2-69.8171.6000112I6 V7 T13 L14I6-L10 HydrophobicContact CG2-CD1 3.96Å; I6-L10 HydrophobicContact CG2-CG 4.43Å; I6-L10 VanDerWaalsContact O-CG 3.29Å; I6-L10 WeakPolarHBondContact O-CG 3.35Å; I6-L10 PolarHBondContact O-N 3.48Å; V7-L10 PolarHBondContact O-N 3.05Å; L10-T13 WeakPolarHBondContact CA-OG1 3.44Å; L10-T13 PolarHBondContact O-N 3.23Å; L10-T13 PolarHBondContact O-OG1 3.47Å; L10-L14 WeakPolarHBondContact O-CG 3.31Å; L10-L14 PolarHBondContact O-N 3.17Å
11A82.4Confident72.5Confident54 Ų54108.6 Ų108.645%0.44660%0.595SS.*Hα-helixtrans-63.5-41.217700000112.5V7 L8 L14 A15V7-A11 WeakPolarHBondContact O-CB 3.36Å; V7-A11 PolarHBondContact O-N 3.37Å; L8-A11 PolarHBondContact O-N 3.45Å; A11-L14 PolarHBondContact O-N 2.86Å; A11-A15 WeakPolarHBondContact O-CB 3.46Å; A11-A15 PolarHBondContact O-N 2.81Å
12L80.3Confident72.2Confident114 Ų114105 Ų10560%0.59759%0.588SS**Hα-helixtrans-64.3-40.4175.4-75.4160.3000111.8L8 L9 A15 T16L8-L12 WeakPolarHBondContact O-CB 3.4Å; L8-L12 WeakPolarHBondContact O-CD1 3.28Å; L8-L12 VanDerWaalsContact O-CG 3.3Å; L8-L12 WeakPolarHBondContact O-CG 3.01Å; L8-L12 PolarHBondContact O-N 3.3Å; L9-L12 PolarHBondContact O-N 3.14Å; L12-A15 PolarHBondContact O-N 3.24Å; L12-T16 WeakPolarHBondContact O-CG2 3.48Å; L12-T16 PolarHBondContact O-N 3.38Å
13T80.8Confident71.6Confident74 Ų7498 Ų9845%0.45458%0.579SS.*Hα-helixtrans-67.8-37.2175.655.80000113L9 L10 T16 M17L9-T13 WeakPolarHBondContact O-CG2 3.49Å; L9-T13 PolarHBondContact O-N 3.42Å; L9-T13 PolarHBondContact O-OG1 3Å; L10-T13 WeakPolarHBondContact CA-OG1 3.44Å; L10-T13 PolarHBondContact O-N 3.23Å; L10-T13 PolarHBondContact O-OG1 3.47Å; T13-T16 PolarHBondContact O-N 2.89Å; T13-T16 PolarHBondContact O-OG1 3.27Å; T13-M17 WeakPolarHBondContact O-CG 3.2Å; T13-M17 PolarHBondContact O-N 3.24Å
14L78.3Confident70.8Confident123 Ų123103 Ų10364%0.64459%0.59SS**Hα-helixtrans-68.1-36.3177-74.4161.7000111.7L10 A11 T16 M17 F18L10-L14 WeakPolarHBondContact O-CG 3.31Å; L10-L14 PolarHBondContact O-N 3.17Å; A11-L14 PolarHBondContact O-N 2.86Å; L14-T16 VanDerWaalsContact C-N 3.34Å; L14-T16 PolarHBondContact O-N 3.32Å; L14-M17 PolarHBondContact O-N 2.94Å; L14-F18 PolarHBondContact O-N 3.39Å
15A74.1Confident69.8Low64 Ų64108.1 Ų108.153%0.52961%0.608SS.*Hα-helixtrans-66.7-32.3176.800000113A11 L12A11-A15 WeakPolarHBondContact O-CB 3.46Å; A11-A15 PolarHBondContact O-N 2.81Å; L12-A15 PolarHBondContact O-N 3.24Å
16T67.7Low68.7Low79 Ų79112.2 Ų112.249%0.48563%0.628SS.*Hα-helixtrans-78.3-30.5176.357.90000112.7L12 T13 L14 F18 S19L12-T16 WeakPolarHBondContact O-CG2 3.48Å; L12-T16 PolarHBondContact O-N 3.38Å; T13-T16 PolarHBondContact O-N 2.89Å; T13-T16 PolarHBondContact O-OG1 3.27Å; L14-T16 VanDerWaalsContact C-N 3.34Å; L14-T16 PolarHBondContact O-N 3.32Å; T16-F18 VanDerWaalsContact C-N 3.32Å; T16-F18 PolarHBondContact O-N 3.41Å; T16-S19 PolarHBondContact O-N 2.89Å
17M69.3Low67.6Low107 Ų107113.4 Ų113.453%0.52763%0.63SS.*Hα-helixtrans-64.7-34.9174.8-65.5-57.394.500112.3T13 L14 S19 V20T13-M17 WeakPolarHBondContact O-CG 3.2Å; T13-M17 PolarHBondContact O-N 3.24Å; L14-M17 PolarHBondContact O-N 2.94Å; M17-S19 PolarHBondContact O-N 2.68Å; M17-S19 VanDerWaalsContact O-N 3.14Å; M17-V20 PolarHBondContact O-N 3.31Å
18F56.9Low67Low177 Ų177115 Ų11578%0.77663%0.631SS**THydrogen-bonded Turntrans-63.5-20.1177.5-164.5-102.2000113.8L14 T16L14-F18 PolarHBondContact O-N 3.39Å; T16-F18 VanDerWaalsContact C-N 3.32Å; T16-F18 PolarHBondContact O-N 3.41Å
19S57.3Low67.2Low92 Ų92115.1 Ų115.164%0.64363%0.63SS**THydrogen-bonded Turntrans-83.5-15.7176.4-56.70000113.1T16 M17T16-S19 PolarHBondContact O-N 2.89Å; M17-S19 PolarHBondContact O-N 2.68Å; M17-S19 VanDerWaalsContact O-N 3.14Å
20V58.2Low67.8Low83 Ų83110.8 Ų110.850%0.50361%0.608SS.*THydrogen-bonded Turntrans-87.6-24.1-172.2178.10000112.1M17 C22M17-V20 PolarHBondContact O-N 3.31Å; V20-C22 VanDerWaalsContact C-N 3.32Å; V20-C22 PolarHBondContact O-N 2.95Å
21E57Low68.3Low165 Ų165109.4 Ų109.477%0.77160%0.601SS**THydrogen-bonded Turntrans-77.3-0.7-178.3-110.991.1-16900116.4
22C57.4Low69Low125 Ų125107.6 Ų107.685%0.84559%0.585SS**THydrogen-bonded Turntrans-102.5-0.2178.3-73.80000114.8V20V20-C22 VanDerWaalsContact C-N 3.32Å; V20-C22 PolarHBondContact O-N 2.95Å
23A56.4Low69.7Low78 Ų78106.3 Ų106.365%0.64559%0.585SS**SBendtrans-1119-167.400000116
24Q55.1Low70.4Confident173 Ų173109.5 Ų109.581%0.80860%0.6SS**  trans-13236.5-167.3-123.8179.9-24.400117.6
25Q50.8Low71.1Confident194 Ų194105 Ų10591%0.90757%0.574SS**  trans-131.561157.2-75.8-153.7-52.700112.9K27Q25-K27 VanDerWaalsContact C-N 3.32Å
26T52Low72.2Confident132 Ų132109.8 Ų109.881%0.8158%0.583SS**  trans-95.537.9162.138.90000112Q28T26-Q28 PolarHBondContact O-N 3.15Å
27K57.6Low73.5Confident124 Ų124111.5 Ų111.554%0.53958%0.584SS.*  trans-92.659.4160.6-154.6-173.5-175.1-1620109.4Q25 M29 D31Q25-K27 VanDerWaalsContact C-N 3.32Å; K27-M29 HydrophobicContact CG-CG 3.87Å; K27-M29 PolarHBondContact O-N 3.43Å; K27-D31 IonicContact NZ-OD2 2.89Å; K27-D31 PolarHBondContact NZ-OD2 3.43Å
28Q70.4Confident74.8Confident132 Ų132109.1 Ų109.162%0.61757%0.573SS**  trans-79.349.4172.6-162.6-178.7-3.800109.9T26 F80T26-Q28 PolarHBondContact O-N 3.15Å; Q28-F80 HydrophobicContact CG-CE1 4.39Å; Q28-F80 WeakPolarHBondContact O-CE1 3.46Å
29M85.1Confident76.6Confident115 Ų115104 Ų10457%0.56756%0.557SS**SBendtrans-141.4141.2177.468.2170.710300109.8K27K27-M29 HydrophobicContact CG-CG 3.87Å; K27-M29 PolarHBondContact O-N 3.43Å
30V94Very high78.2Confident21 Ų21106.1 Ų106.113%0.12757%0.569CS.*  trans-87.1118.7175.2178.90000109C32 I53 D64 F67 F80 Y83V30-C32 PolarHBondContact O-N 2.76Å; V30-I53 HydrophobicContact CG1-CD1 4.41Å; V30-I53 HydrophobicContact CG2-CD1 3.73Å; V30-I53 HydrophobicContact CG2-CG1 4.13Å; V30-D64 HydrophobicContact CG1-CB 3.87Å; V30-F67 HydrophobicContact CB-CD1 4.14Å; V30-F67 HydrophobicContact CB-CE1 4.15Å; V30-F67 HydrophobicContact CG1-CD1 3.82Å; V30-F67 HydrophobicContact CG1-CE1 4.25Å; V30-F80 HydrophobicContact CB-CD2 4.11Å; V30-F80 HydrophobicContact CG2-CD2 3.43Å; V30-F80 VanDerWaalsContact CG2-CD2 3.43Å; V30-F80 HydrophobicContact CG2-CE2 3.64Å; V30-F80 HydrophobicContact CG2-CG 4.3Å; V30-Y83 HydrophobicContact CG2-CE1 3.93Å
31D94.2Very high79.8Confident72 Ų72106.4 Ų106.439%0.38559%0.589SS.*  trans-87.3106.7-177.1-166.4-16000110.9K27 S33K27-D31 IonicContact NZ-OD2 2.89Å; K27-D31 PolarHBondContact NZ-OD2 3.43Å; D31-S33 WeakPolarHBondContact OD1-CB 3.44Å; D31-S33 PolarHBondContact OD1-N 2.8Å; D31-S33 PolarHBondContact OD1-OG 3.42Å
32C96.5Very high81.6Confident16 Ų16103.8 Ų103.811%0.10858%0.577CS.*  trans-96.614.5179.5-58.30000113.1V30 D34 Y35 C68 V71 K72V30-C32 PolarHBondContact O-N 2.76Å; C32-D34 VanDerWaalsContact C-N 3.33Å; C32-D34 PolarHBondContact O-N 2.74Å; C32-Y35 HydrophobicContact CB-CD2 4.35Å; C32-Y35 PolarHBondContact O-N 2.95Å; C32-C68 WeakPolarHBondContact CA-SG 3.05Å; C32-C68 HydrophobicContact CB-CB 3.63Å; C32-C68 WeakPolarHBondContact CB-SG 3.4Å; C32-C68 WeakPolarHBondContact SG-CA 3.33Å; C32-C68 WeakPolarHBondContact SG-CB 3.08Å; C32-C68 CovalentContact SG-SG 2.04Å; C32-C68 PolarHBondContact SG-SG 3.27Å; C32-V71 HydrophobicContact CB-CG1 4.32Å; C32-K72 WeakPolarHBondContact O-CE 3.49Å; C32-K72 PolarHBondContact O-NZ 3.26Å
33S95Very high83.2Confident86 Ų86105.6 Ų105.660%0.60157%0.573SS**THydrogen-bonded Turntrans-60.6-42.4-174.4-56.80000112D31 Y35D31-S33 WeakPolarHBondContact OD1-CB 3.44Å; D31-S33 PolarHBondContact OD1-N 2.8Å; D31-S33 PolarHBondContact OD1-OG 3.42Å; S33-Y35 PolarHBondContact O-N 3.45Å
34D94.1Very high85Confident141 Ų141105.9 Ų105.975%0.75456%0.557SS**THydrogen-bonded Turntrans-75.3-10-178.1-61.8-31000114.1C32C32-D34 VanDerWaalsContact C-N 3.33Å; C32-D34 PolarHBondContact O-N 2.74Å
35Y95.1Very high86.9Confident28 Ų28106.5 Ų106.511%0.1156%0.558CS.*PPolyproline II helixtrans-81.5126.8178.3-70-100.6000110.4C32 S33 R44 D64 C65 C68 K72C32-Y35 HydrophobicContact CB-CD2 4.35Å; C32-Y35 PolarHBondContact O-N 2.95Å; S33-Y35 PolarHBondContact O-N 3.45Å; Y35-R44 VanDerWaalsContact CD1-CZ 3.44Å; Y35-R44 VanDerWaalsContact CD1-NE 3.26Å; Y35-D64 PolarHBondContact OH-OD2 3.27Å; Y35-C65 HydrophobicContact CE1-CB 4.15Å; Y35-C65 WeakPolarHBondContact OH-CA 3.17Å; Y35-C65 PolarHBondContact OH-N 3.39Å; Y35-C68 HydrophobicContact CD1-CB 3.54Å; Y35-C68 HydrophobicContact CD2-CB 3.46Å; Y35-C68 VanDerWaalsContact CD2-CB 3.46Å; Y35-C68 HydrophobicContact CE1-CB 3.77Å; Y35-C68 HydrophobicContact CE2-CB 3.65Å; Y35-C68 HydrophobicContact CG-CB 3.4Å; Y35-K72 WeakPolarHBondContact O-CD 3.47Å; Y35-K72 WeakPolarHBondContact O-CE 3.33Å; Y35-K72 PolarHBondContact O-NZ 2.97Å
36K95.6Very high89Confident166 Ų16697.6 Ų97.672%0.72252%0.517SS*.PPolyproline II helixtrans-91.3145.8175.5-62.6179.5-177.6178.70110.8
37K96.1Very high91Very high115 Ų11595.7 Ų95.750%0.550%0.498SS..PPolyproline II helixtrans-68.4129.2168-170174.7-172.7176.70108.5K72 D75K37-K72 HydrophobicContact CB-CB 4.32Å; K37-D75 WeakPolarHBondContact CE-OD1 3.42Å; K37-D75 IonicContact NZ-OD1 3.62Å; K37-D75 PolarHBondContact NZ-OD1 3.32Å; K37-D75 IonicContact NZ-OD2 2.68Å; K37-D75 PolarHBondContact NZ-OD2 3.01Å
38L95.1Very high92.6Very high56 Ų5696.8 Ų96.829%0.29351%0.505SS..PPolyproline II helixtrans-87153.7178-66.1178.5000110.9Q42 E43 R44L38-Q42 HydrophobicContact CB-CB 4.2Å; L38-E43 VanDerWaalsContact CD1-C 3.47Å; L38-R44 HydrophobicContact CD1-CB 3.78Å
39P95.2Very high93.6Very high69 Ų6996.3 Ų96.345%0.44850%0.504SS..PPolyproline II helixtrans-55.4154.3170-2433.6000112.7G41 Q42P39-G41 PolarHBondContact O-N 2.81Å; P39-Q42 HydrophobicContact CB-CG 4.39Å; P39-Q42 PolarHBondContact O-N 3.32Å; P39-Q42 VanDerWaalsContact O-N 3.15Å
40P92.3Very high94Very high138 Ų13898.5 Ų98.590%0.89651%0.507SS*.THydrogen-bonded Turntrans-53.6137.1173.1-24.134.1000111.7Q42P40-Q42 VanDerWaalsContact C-N 3.28Å; P40-Q42 PolarHBondContact O-N 3.05Å
41G91.1Very high94Very high89 Ų89102.5 Ų102.592%0.91853%0.525SS*.THydrogen-bonded Turntrans80.4-1-179.300000115.4P39P39-G41 PolarHBondContact O-N 2.81Å
42Q94.4Very high94.1Very high109 Ų109101.4 Ų101.451%0.50952%0.519SS..  trans-100.1144.5172.8-67-171.78.400112.3L38 P39 P40L38-Q42 HydrophobicContact CB-CB 4.2Å; P39-Q42 HydrophobicContact CB-CG 4.39Å; P39-Q42 PolarHBondContact O-N 3.32Å; P39-Q42 VanDerWaalsContact O-N 3.15Å; P40-Q42 VanDerWaalsContact C-N 3.28Å; P40-Q42 PolarHBondContact O-N 3.05Å
43E91.4Very high94.2Very high164 Ų164100.7 Ų100.777%0.76651%0.514SS*.  trans-114.9146.9175.7-59.6-156.9143.200111.4L38L38-E43 VanDerWaalsContact CD1-C 3.47Å
44R93.6Very high94.4Very high83 Ų8397 Ų9731%0.31349%0.488SS..  trans-81.1127.8177.9-169.5174.8-168.785.8-4.7108.9Y35 L38 C46Y35-R44 VanDerWaalsContact CD1-CZ 3.44Å; Y35-R44 VanDerWaalsContact CD1-NE 3.26Å; L38-R44 HydrophobicContact CD1-CB 3.78Å; R44-C46 PolarHBondContact O-N 3.39Å
45F95.1Very high94.5Very high187 Ų18790.3 Ų90.382%0.8245%0.452SS*.  trans-71.3126.4166.4-173.7-96.7000109.5
46C95.8Very high94.7Very high7 Ų792.1 Ų92.15%0.04747%0.469CS..  trans-127.5145-179.2-700000110.2R44 C65 F66R44-C46 PolarHBondContact O-N 3.39Å; C46-C65 WeakPolarHBondContact CA-SG 3.35Å; C46-C65 HydrophobicContact CB-CB 3.67Å; C46-C65 WeakPolarHBondContact CB-SG 3.16Å; C46-C65 WeakPolarHBondContact SG-CB 3.38Å; C46-C65 CovalentContact SG-SG 2.04Å; C46-C65 PolarHBondContact SG-SG 2.75Å; C46-F66 HydrophobicContact CB-CD1 4.21Å; C46-F66 HydrophobicContact CB-CD2 4.02Å; C46-F66 HydrophobicContact CB-CE1 3.84Å; C46-F66 HydrophobicContact CB-CE2 3.63Å; C46-F66 HydrophobicContact CB-CG 4.29Å; C46-F66 HydrophobicContact CB-CZ 3.54Å
47H93.5Very high94.8Very high92 Ų9287.4 Ų87.443%0.42645%0.452SS..  trans-66.1153.3172.340.978.5000111.3M49 N63 D64H47-M49 VanDerWaalsContact C-N 3.26Å; H47-M49 PolarHBondContact O-N 3.35Å; H47-N63 PolarHBondContact O-ND2 2.86Å; H47-D64 IonicContact CE1-OD1 3.03Å
48H91.3Very high94.9Very high146 Ų14684.6 Ų84.668%0.67646%0.455SS*.  trans-89.535.2-179.1-66.3-69.9000113.6
49M92.1Very high95Very high122 Ų12288.1 Ų88.160%0.60147%0.468SS*.  trans-78.3143.4169.9-76.8-162.417100110.9H47 N63H47-M49 VanDerWaalsContact C-N 3.26Å; H47-M49 PolarHBondContact O-N 3.35Å; M49-N63 WeakPolarHBondContact O-CB 3.42Å; M49-N63 PolarHBondContact O-ND2 2.04Å
50Y91.8Very high95.2Very high162 Ų16287.4 Ų87.464%0.63546%0.462SS*.  trans-104.297.7178.7-79-85.8000110.3L52 K62Y50-L52 HydrophobicContact CD1-CD2 4.07Å; Y50-K62 CarbonylContact C-O 3.31Å; Y50-K62 WeakPolarHBondContact CA-O 3.47Å; Y50-K62 HydrophobicContact CE1-CB 4.47Å; Y50-K62 HydrophobicContact CE1-CD 4.12Å; Y50-K62 HydrophobicContact CE1-CG 4.12Å
51E94.9Very high95.4Very high105 Ų10582 Ų8249%0.49142%0.424SS..  trans-130.178.4175-65.9-175.4156.200106.7I53 K62 N63E51-I53 PolarHBondContact O-N 3.31Å; E51-K62 CarbonylContact C-O 3.59Å; E51-K62 VanDerWaalsContact C-O 3.31Å; E51-K62 PolarHBondContact N-O 2.97Å; E51-N63 HydrophobicContact CB-CB 4.35Å; E51-N63 VanDerWaalsContact O-CA 3.31Å; E51-N63 WeakPolarHBondContact O-CA 3.24Å
52L97.1Very high95.7Very high49 Ų4982.3 Ų82.326%0.25740%0.4SS..  trans-60.3139.6-166.7-58.6-177.8000111.3Y50 T60 Y61 Y83 G84 K85Y50-L52 HydrophobicContact CD1-CD2 4.07Å; L52-T60 HydrophobicContact CB-CG2 3.96Å; L52-T60 HydrophobicContact CD1-CG2 4.36Å; L52-T60 HydrophobicContact CD2-CG2 4.03Å; L52-T60 HydrophobicContact CG-CG2 4.34Å; L52-Y61 WeakPolarHBondContact CA-O 3.05Å; L52-Y83 CarbonylContact O-C 3.58Å; L52-Y83 WeakPolarHBondContact O-CA 3.41Å; L52-G84 CarbonylContact C-O 3.47Å; L52-G84 PolarHBondContact O-N 2.9Å; L52-K85 HydrophobicContact CD1-CD 4.4Å; L52-K85 HydrophobicContact CD1-CG 3.53Å
53I97.8Very high95.8Very high1 Ų177.1 Ų77.11%0.00538%0.376CS..EExtended strand (participates in β ladder)trans-130.7130.2178.7-69.8155.6000109.1V30 E51 T60 Y61 D64 F67 F80 Y83 G84V30-I53 HydrophobicContact CG1-CD1 4.41Å; V30-I53 HydrophobicContact CG2-CD1 3.73Å; V30-I53 HydrophobicContact CG2-CG1 4.13Å; E51-I53 PolarHBondContact O-N 3.31Å; I53-T60 CarbonylContact O-C 3.55Å; I53-T60 WeakPolarHBondContact O-CA 3.45Å; I53-Y61 PolarHBondContact N-O 3.36Å; I53-Y61 PolarHBondContact O-N 2.99Å; I53-D64 HydrophobicContact CD1-CB 4.12Å; I53-F67 HydrophobicContact CD1-CB 4.06Å; I53-F67 HydrophobicContact CD1-CG 4.42Å; I53-F67 HydrophobicContact CG2-CB 4.37Å; I53-F67 HydrophobicContact CG2-CD1 4.41Å; I53-F67 HydrophobicContact CG2-CD2 3.65Å; I53-F67 HydrophobicContact CG2-CE2 4.03Å; I53-F67 HydrophobicContact CG2-CG 3.88Å; I53-F80 HydrophobicContact CG1-CE2 4.45Å; I53-F80 HydrophobicContact CG2-CD2 3.61Å; I53-F80 HydrophobicContact CG2-CE2 3.95Å; I53-Y83 HydrophobicContact CD1-CE1 4.42Å; I53-Y83 HydrophobicContact CG1-CD1 3.8Å; I53-Y83 HydrophobicContact CG1-CE1 3.94Å; I53-G84 CarbonylContact C-O 3.38Å; I53-G84 PolarHBondContact N-O 3.36Å
54C98.1Very high96.1Very high8 Ų871.5 Ų71.55%0.05435%0.351CS..EExtended strand (participates in β ladder)trans-87.7122.5169.1-175.50000110.8V81 H82 G84 C86C54-V81 HydrophobicContact CB-CB 4.49Å; C54-V81 WeakPolarHBondContact O-CB 3.22Å; C54-V81 PolarHBondContact O-N 3.34Å; C54-H82 PolarHBondContact N-O 2.94Å; C54-G84 PolarHBondContact N-O 3.41Å; C54-C86 WeakPolarHBondContact CA-SG 3.45Å; C54-C86 HydrophobicContact CB-CB 4.07Å; C54-C86 WeakPolarHBondContact CB-SG 3.28Å; C54-C86 VanDerWaalsContact SG-CA 3.53Å; C54-C86 WeakPolarHBondContact SG-CB 3.34Å; C54-C86 CovalentContact SG-SG 2.04Å; C54-C86 PolarHBondContact SG-SG 3.3Å
55G97.9Very high96.3Very high1 Ų167.8 Ų67.81%0.0134%0.338CS..EExtended strand (participates in β ladder)trans-91.9159.9174.800000113D57 G58 K59 K79G55-D57 PolarHBondContact O-N 2.8Å; G55-G58 PolarHBondContact O-N 3.18Å; G55-K59 PolarHBondContact N-O 3.48Å; G55-K79 CarbonylContact C-O 3.53Å; G55-K79 WeakPolarHBondContact CA-O 3.29Å
56S98.1Very high96.4Very high66 Ų6662 Ų6246%0.46231%0.313SS..THydrogen-bonded Turntrans-66.5-7178.566.20000114G58 K79S56-G58 VanDerWaalsContact C-N 3.32Å; S56-K79 PolarHBondContact N-O 3.33Å; S56-K79 PolarHBondContact OG-N 2.83Å
57D98.1Very high96.5Very high67 Ų6761.9 Ų61.936%0.35831%0.311SS..THydrogen-bonded Turntrans-90.56171.567-17.8000113G55 K59 Y61 L78G55-D57 PolarHBondContact O-N 2.8Å; D57-K59 PolarHBondContact O-N 2.04Å; D57-K59 PolarHBondContact OD1-N 2.94Å; D57-K59 VanDerWaalsContact OD1-N 3.15Å; D57-K59 WeakPolarHBondContact OD2-CD 3.33Å; D57-Y61 PolarHBondContact OD2-OH 3.25Å; D57-L78 HydrophobicContact CB-CD1 3.95Å; D57-L78 VanDerWaalsContact CG-CD1 3.48Å; D57-L78 WeakPolarHBondContact OD1-CD1 3.27Å
58G98.1Very high96.7Very high55 Ų5557.5 Ų57.557%0.56729%0.291SS*.SBendtrans73.410.4-179.200000113.9G55 S56 C86G55-G58 PolarHBondContact O-N 3.18Å; S56-G58 VanDerWaalsContact C-N 3.32Å; G58-C86 WeakPolarHBondContact O-CB 3.28Å
59K98.5Very high97Very high131 Ų13151.4 Ų51.457%0.5727%0.265SS*.PPolyproline II helixtrans-96.6142.5177.7-64.1-175.7-175.6172.10111.5G55 D57 Y61 C86G55-K59 PolarHBondContact N-O 3.48Å; D57-K59 PolarHBondContact O-N 2.04Å; D57-K59 PolarHBondContact OD1-N 2.94Å; D57-K59 VanDerWaalsContact OD1-N 3.15Å; D57-K59 WeakPolarHBondContact OD2-CD 3.33Å; K59-Y61 HydrophobicContact CB-CE2 3.87Å; K59-Y61 VanDerWaalsContact O-CD2 3.31Å; K59-Y61 WeakPolarHBondContact O-CD2 3.44Å; K59-Y61 WeakPolarHBondContact O-CE2 3.31Å; K59-C86 PolarHBondContact O-SG 3.15Å
60T98.3Very high97.2Very high53 Ų5348.6 Ų48.633%0.32525%0.25SC..EExtended strand (participates in β ladder)trans-88.1126.6169.9-57.10000110.5L52 I53 K85 C86L52-T60 HydrophobicContact CB-CG2 3.96Å; L52-T60 HydrophobicContact CD1-CG2 4.36Å; L52-T60 HydrophobicContact CD2-CG2 4.03Å; L52-T60 HydrophobicContact CG-CG2 4.34Å; I53-T60 CarbonylContact O-C 3.55Å; I53-T60 WeakPolarHBondContact O-CA 3.45Å; T60-K85 HydrophobicContact CG2-CB 4.39Å; T60-K85 HydrophobicContact CG2-CG 4.16Å; T60-K85 WeakPolarHBondContact OG1-CA 3.29Å; T60-C86 PolarHBondContact OG1-N 2.95Å
61Y97.6Very high97.5Very high25 Ų2541.6 Ų41.610%0.09822%0.224CC..EExtended strand (participates in β ladder)trans-102.1141.6175-63.1-94.8000109.6L52 I53 D57 K59 N63 F67 Q70 L78L52-Y61 WeakPolarHBondContact CA-O 3.05Å; I53-Y61 PolarHBondContact N-O 3.36Å; I53-Y61 PolarHBondContact O-N 2.99Å; D57-Y61 PolarHBondContact OD2-OH 3.25Å; K59-Y61 HydrophobicContact CB-CE2 3.87Å; K59-Y61 VanDerWaalsContact O-CD2 3.31Å; K59-Y61 WeakPolarHBondContact O-CD2 3.44Å; K59-Y61 WeakPolarHBondContact O-CE2 3.31Å; Y61-N63 VanDerWaalsContact C-N 3.33Å; Y61-N63 PolarHBondContact O-N 3.45Å; Y61-F67 HydrophobicContact CD1-CB 4.3Å; Y61-F67 AromaticContact CD2-CD2 3.63Å; Y61-F67 HydrophobicContact CD2-CD2 3.63Å; Y61-F67 HydrophobicContact CD2-CE2 4.42Å; Y61-F67 HydrophobicContact CE2-CD2 4.04Å; Y61-F67 HydrophobicContact CG-CB 3.96Å; Y61-F67 AromaticContact CG-CD2 3.9Å; Y61-F67 HydrophobicContact CG-CD2 3.9Å; Y61-F67 HydrophobicContact CG-CG 4.45Å; Y61-Q70 HydrophobicContact CE1-CB 3.66Å; Y61-Q70 HydrophobicContact CE1-CG 3.89Å; Y61-Q70 WeakPolarHBondContact OH-CG 3.41Å; Y61-L78 HydrophobicContact CE1-CD2 4.18Å; Y61-L78 HydrophobicContact CE2-CD1 4.43Å; Y61-L78 HydrophobicContact CE2-CD2 3.91Å; Y61-L78 WeakPolarHBondContact OH-CD2 3.49Å
62K97.4Very high97.6Very high95 Ų9539.1 Ų39.141%0.41321%0.212SC..SBendtrans-67.4-33.4-172.5-66.6-178.7-179.3-179.40113.4Y50 E51 F66Y50-K62 CarbonylContact C-O 3.31Å; Y50-K62 WeakPolarHBondContact CA-O 3.47Å; Y50-K62 HydrophobicContact CE1-CB 4.47Å; Y50-K62 HydrophobicContact CE1-CD 4.12Å; Y50-K62 HydrophobicContact CE1-CG 4.12Å; E51-K62 CarbonylContact C-O 3.59Å; E51-K62 VanDerWaalsContact C-O 3.31Å; E51-K62 PolarHBondContact N-O 2.97Å; K62-F66 HydrophobicContact CB-CD2 3.8Å; K62-F66 HydrophobicContact CB-CE2 4.18Å; K62-F66 HydrophobicContact CD-CE2 4.35Å
63N96.1Very high97.5Very high0 Ų041.4 Ų41.40%022%0.22CC..SBendtrans-161.9177.6176.256.550.6000110.1H47 M49 E51 Y61 C65 F66 F67H47-N63 PolarHBondContact O-ND2 2.86Å; M49-N63 WeakPolarHBondContact O-CB 3.42Å; M49-N63 PolarHBondContact O-ND2 2.04Å; E51-N63 HydrophobicContact CB-CB 4.35Å; E51-N63 VanDerWaalsContact O-CA 3.31Å; E51-N63 WeakPolarHBondContact O-CA 3.24Å; Y61-N63 VanDerWaalsContact C-N 3.33Å; Y61-N63 PolarHBondContact O-N 3.45Å; N63-C65 VanDerWaalsContact C-N 3.27Å; N63-C65 PolarHBondContact O-N 3.06Å; N63-C65 WeakPolarHBondContact OD1-CB 3.04Å; N63-C65 PolarHBondContact OD1-N 3.22Å; N63-F66 PolarHBondContact O-N 3.47Å; N63-F66 WeakPolarHBondContact OD1-CD2 3.34Å; N63-F66 PolarHBondContact OD1-N 3.35Å; N63-F67 PolarHBondContact O-N 3.03Å
64D96.7Very high97.4Very high46 Ų4643.2 Ų43.225%0.24623%0.231CC..Hα-helixtrans-55.8-38.2178.872.8-39.3000112.7V30 Y35 H47 I53 F67 C68V30-D64 HydrophobicContact CG1-CB 3.87Å; Y35-D64 PolarHBondContact OH-OD2 3.27Å; H47-D64 IonicContact CE1-OD1 3.03Å; I53-D64 HydrophobicContact CD1-CB 4.12Å; D64-F67 PolarHBondContact O-N 2.62Å; D64-C68 VanDerWaalsContact O-CB 3.24Å; D64-C68 WeakPolarHBondContact O-CB 3.37Å; D64-C68 PolarHBondContact O-N 2.83Å; D64-C68 PolarHBondContact O-SG 2.75Å; D64-C68 VanDerWaalsContact O-SG 3.39Å
65C97.6Very high97.3Very high5 Ų548.1 Ų48.13%0.03426%0.256CS..Hα-helixtrans-63.7-46.5179.8-179.20000112.3Y35 C46 N63 S69Y35-C65 HydrophobicContact CE1-CB 4.15Å; Y35-C65 WeakPolarHBondContact OH-CA 3.17Å; Y35-C65 PolarHBondContact OH-N 3.39Å; C46-C65 WeakPolarHBondContact CA-SG 3.35Å; C46-C65 HydrophobicContact CB-CB 3.67Å; C46-C65 WeakPolarHBondContact CB-SG 3.16Å; C46-C65 WeakPolarHBondContact SG-CB 3.38Å; C46-C65 CovalentContact SG-SG 2.04Å; C46-C65 PolarHBondContact SG-SG 2.75Å; N63-C65 VanDerWaalsContact C-N 3.27Å; N63-C65 PolarHBondContact O-N 3.06Å; N63-C65 WeakPolarHBondContact OD1-CB 3.04Å; N63-C65 PolarHBondContact OD1-N 3.22Å; C65-S69 VanDerWaalsContact O-CB 3.27Å; C65-S69 WeakPolarHBondContact O-CB 2.92Å; C65-S69 PolarHBondContact O-N 3.27Å
66F97.5Very high97.2Very high67 Ų6749.2 Ų49.229%0.29427%0.268SS..Hα-helixtrans-65.7-41.9175.8-69.9-74000111.6C46 K62 N63 Q70C46-F66 HydrophobicContact CB-CD1 4.21Å; C46-F66 HydrophobicContact CB-CD2 4.02Å; C46-F66 HydrophobicContact CB-CE1 3.84Å; C46-F66 HydrophobicContact CB-CE2 3.63Å; C46-F66 HydrophobicContact CB-CG 4.29Å; C46-F66 HydrophobicContact CB-CZ 3.54Å; K62-F66 HydrophobicContact CB-CD2 3.8Å; K62-F66 HydrophobicContact CB-CE2 4.18Å; K62-F66 HydrophobicContact CD-CE2 4.35Å; N63-F66 PolarHBondContact O-N 3.47Å; N63-F66 WeakPolarHBondContact OD1-CD2 3.34Å; N63-F66 PolarHBondContact OD1-N 3.35Å; F66-Q70 PolarHBondContact O-N 3.14Å
67F97.8Very high97.1Very high4 Ų454.2 Ų54.22%0.01828%0.281CS..Hα-helixtrans-60.9-55.1176.8176.9-100.7000111.5V30 I53 Y61 N63 D64 S69 Q70 V71 L78 F80V30-F67 HydrophobicContact CB-CD1 4.14Å; V30-F67 HydrophobicContact CB-CE1 4.15Å; V30-F67 HydrophobicContact CG1-CD1 3.82Å; V30-F67 HydrophobicContact CG1-CE1 4.25Å; I53-F67 HydrophobicContact CD1-CB 4.06Å; I53-F67 HydrophobicContact CD1-CG 4.42Å; I53-F67 HydrophobicContact CG2-CB 4.37Å; I53-F67 HydrophobicContact CG2-CD1 4.41Å; I53-F67 HydrophobicContact CG2-CD2 3.65Å; I53-F67 HydrophobicContact CG2-CE2 4.03Å; I53-F67 HydrophobicContact CG2-CG 3.88Å; Y61-F67 HydrophobicContact CD1-CB 4.3Å; Y61-F67 AromaticContact CD2-CD2 3.63Å; Y61-F67 HydrophobicContact CD2-CD2 3.63Å; Y61-F67 HydrophobicContact CD2-CE2 4.42Å; Y61-F67 HydrophobicContact CE2-CD2 4.04Å; Y61-F67 HydrophobicContact CG-CB 3.96Å; Y61-F67 AromaticContact CG-CD2 3.9Å; Y61-F67 HydrophobicContact CG-CD2 3.9Å; Y61-F67 HydrophobicContact CG-CG 4.45Å; N63-F67 PolarHBondContact O-N 3.03Å; D64-F67 PolarHBondContact O-N 2.62Å; F67-S69 VanDerWaalsContact C-N 3.31Å; F67-S69 PolarHBondContact O-N 3.03Å; F67-Q70 CarbonylContact O-C 3.57Å; F67-Q70 WeakPolarHBondContact O-CA 2.91Å; F67-Q70 WeakPolarHBondContact O-CB 3.01Å; F67-Q70 PolarHBondContact O-N 3.46Å; F67-V71 HydrophobicContact CD1-CG2 3.96Å; F67-V71 HydrophobicContact CE1-CG2 3.52Å; F67-V71 HydrophobicContact CE2-CG2 4.26Å; F67-V71 HydrophobicContact CG-CG2 4.49Å; F67-V71 HydrophobicContact CZ-CG2 3.66Å; F67-V71 WeakPolarHBondContact O-CG2 3.18Å; F67-V71 PolarHBondContact O-N 3.39Å; F67-L78 HydrophobicContact CD2-CD2 3.99Å; F67-L78 HydrophobicContact CE2-CD1 4.39Å; F67-L78 HydrophobicContact CE2-CD2 3.75Å; F67-L78 HydrophobicContact CE2-CG 3.79Å; F67-L78 HydrophobicContact CZ-CD2 4.46Å; F67-L78 HydrophobicContact CZ-CG 4.26Å; F67-F80 HydrophobicContact CE1-CB 4.19Å; F67-F80 HydrophobicContact CZ-CB 3.9Å
68C97.8Very high97.1Very high0 Ų051.5 Ų51.50%027%0.266CS..Hα-helixtrans-66.5-30.6-178.6-70.40000113.3C32 Y35 D64 Q70 V71 K72C32-C68 WeakPolarHBondContact CA-SG 3.05Å; C32-C68 HydrophobicContact CB-CB 3.63Å; C32-C68 WeakPolarHBondContact CB-SG 3.4Å; C32-C68 WeakPolarHBondContact SG-CA 3.33Å; C32-C68 WeakPolarHBondContact SG-CB 3.08Å; C32-C68 CovalentContact SG-SG 2.04Å; C32-C68 PolarHBondContact SG-SG 3.27Å; Y35-C68 HydrophobicContact CD1-CB 3.54Å; Y35-C68 HydrophobicContact CD2-CB 3.46Å; Y35-C68 VanDerWaalsContact CD2-CB 3.46Å; Y35-C68 HydrophobicContact CE1-CB 3.77Å; Y35-C68 HydrophobicContact CE2-CB 3.65Å; Y35-C68 HydrophobicContact CG-CB 3.4Å; D64-C68 VanDerWaalsContact O-CB 3.24Å; D64-C68 WeakPolarHBondContact O-CB 3.37Å; D64-C68 PolarHBondContact O-N 2.83Å; D64-C68 PolarHBondContact O-SG 2.75Å; D64-C68 VanDerWaalsContact O-SG 3.39Å; C68-Q70 VanDerWaalsContact C-N 3.29Å; C68-Q70 PolarHBondContact O-N 3.02Å; C68-V71 PolarHBondContact O-N 3.4Å; C68-K72 WeakPolarHBondContact O-CG 3.27Å; C68-K72 PolarHBondContact O-N 2.94Å
69S97Very high97.1Very high17 Ų1754.8 Ų54.812%0.11927%0.265CS..Hα-helixtrans-57.5-46.2168.6-175.20000110.7C65 F67 K72 K73C65-S69 VanDerWaalsContact O-CB 3.27Å; C65-S69 WeakPolarHBondContact O-CB 2.92Å; C65-S69 PolarHBondContact O-N 3.27Å; F67-S69 VanDerWaalsContact C-N 3.31Å; F67-S69 PolarHBondContact O-N 3.03Å; S69-K72 PolarHBondContact O-N 3.4Å; S69-K73 WeakPolarHBondContact O-CG 3.38Å; S69-K73 PolarHBondContact O-N 3.38Å
70Q97.4Very high97Very high63 Ų6350.6 Ų50.629%0.29425%0.247SC..Hα-helixtrans-70.6-36.7178.6-169.462.321.200112.7Y61 F66 F67 C68 K72 K73 T74 L78Y61-Q70 HydrophobicContact CE1-CB 3.66Å; Y61-Q70 HydrophobicContact CE1-CG 3.89Å; Y61-Q70 WeakPolarHBondContact OH-CG 3.41Å; F66-Q70 PolarHBondContact O-N 3.14Å; F67-Q70 CarbonylContact O-C 3.57Å; F67-Q70 WeakPolarHBondContact O-CA 2.91Å; F67-Q70 WeakPolarHBondContact O-CB 3.01Å; F67-Q70 PolarHBondContact O-N 3.46Å; C68-Q70 VanDerWaalsContact C-N 3.29Å; C68-Q70 PolarHBondContact O-N 3.02Å; Q70-K72 VanDerWaalsContact C-N 3.31Å; Q70-K72 PolarHBondContact O-N 3.04Å; Q70-K73 PolarHBondContact O-N 3.46Å; Q70-T74 HydrophobicContact CG-CG2 4.41Å; Q70-T74 WeakPolarHBondContact O-CB 3.3Å; Q70-T74 WeakPolarHBondContact O-CG2 3.45Å; Q70-T74 PolarHBondContact O-N 2.99Å; Q70-T74 PolarHBondContact O-OG1 3Å; Q70-L78 HydrophobicContact CB-CD2 3.82Å; Q70-L78 HydrophobicContact CG-CD2 3.68Å
71V97.6Very high97Very high15 Ų1551.7 Ų51.79%0.09125%0.253CS..Hα-helixtrans-55.5-47.2171.3174.60000110.3C32 F67 C68 T74 D75 G76 L78C32-V71 HydrophobicContact CB-CG1 4.32Å; F67-V71 HydrophobicContact CD1-CG2 3.96Å; F67-V71 HydrophobicContact CE1-CG2 3.52Å; F67-V71 HydrophobicContact CE2-CG2 4.26Å; F67-V71 HydrophobicContact CG-CG2 4.49Å; F67-V71 HydrophobicContact CZ-CG2 3.66Å; F67-V71 WeakPolarHBondContact O-CG2 3.18Å; F67-V71 PolarHBondContact O-N 3.39Å; C68-V71 PolarHBondContact O-N 3.4Å; V71-T74 CarbonylContact O-C 3.57Å; V71-T74 PolarHBondContact O-N 3.41Å; V71-T74 PolarHBondContact O-OG1 2.78Å; V71-D75 PolarHBondContact O-N 3.48Å; V71-G76 PolarHBondContact O-N 3.21Å; V71-L78 HydrophobicContact CG2-CB 4.16Å; V71-L78 HydrophobicContact CG2-CD2 4.08Å; V71-L78 HydrophobicContact CG2-CG 4.18Å
72K97.2Very high96.9Very high53 Ų5353.9 Ų53.923%0.2326%0.264CS..Hα-helixtrans-70.5-35.9178.9-62-69.6162.1149.20112.9C32 Y35 K37 C68 S69 Q70 T74 D75C32-K72 WeakPolarHBondContact O-CE 3.49Å; C32-K72 PolarHBondContact O-NZ 3.26Å; Y35-K72 WeakPolarHBondContact O-CD 3.47Å; Y35-K72 WeakPolarHBondContact O-CE 3.33Å; Y35-K72 PolarHBondContact O-NZ 2.97Å; K37-K72 HydrophobicContact CB-CB 4.32Å; C68-K72 WeakPolarHBondContact O-CG 3.27Å; C68-K72 PolarHBondContact O-N 2.94Å; S69-K72 PolarHBondContact O-N 3.4Å; Q70-K72 VanDerWaalsContact C-N 3.31Å; Q70-K72 PolarHBondContact O-N 3.04Å; K72-T74 PolarHBondContact O-N 3.37Å; K72-D75 PolarHBondContact O-N 3.32Å
73K95.3Very high96.8Very high98 Ų9854.9 Ų54.943%0.42627%0.267SS..Hα-helixtrans-61.4-34.2173.1-76.7179.2175.8-176.10112.3S69 Q70S69-K73 WeakPolarHBondContact O-CG 3.38Å; S69-K73 PolarHBondContact O-N 3.38Å; Q70-K73 PolarHBondContact O-N 3.46Å
74T95.5Very high96.8Very high38 Ų3856.3 Ų56.323%0.23328%0.281CS..THydrogen-bonded Turntrans-95.412.7-17959.60000113.7Q70 V71 K72 G76 K77 L78Q70-T74 HydrophobicContact CG-CG2 4.41Å; Q70-T74 WeakPolarHBondContact O-CB 3.3Å; Q70-T74 WeakPolarHBondContact O-CG2 3.45Å; Q70-T74 PolarHBondContact O-N 2.99Å; Q70-T74 PolarHBondContact O-OG1 3Å; V71-T74 CarbonylContact O-C 3.57Å; V71-T74 PolarHBondContact O-N 3.41Å; V71-T74 PolarHBondContact O-OG1 2.78Å; K72-T74 PolarHBondContact O-N 3.37Å; T74-G76 PolarHBondContact O-N 3.04Å; T74-K77 WeakPolarHBondContact O-CB 3.43Å; T74-K77 WeakPolarHBondContact O-CD 3.37Å; T74-K77 WeakPolarHBondContact O-CG 3.42Å; T74-K77 PolarHBondContact O-N 3.48Å; T74-K77 VanDerWaalsContact O-N 3.14Å; T74-L78 PolarHBondContact OG1-N 3.47Å
75D95.6Very high96.8Very high111 Ų11161.3 Ų61.359%0.59430%0.301SS*.THydrogen-bonded Turntrans52.540-177.6-66.7-53.1000113.2K37 V71 K72 K77K37-D75 WeakPolarHBondContact CE-OD1 3.42Å; K37-D75 IonicContact NZ-OD1 3.62Å; K37-D75 PolarHBondContact NZ-OD1 3.32Å; K37-D75 IonicContact NZ-OD2 2.68Å; K37-D75 PolarHBondContact NZ-OD2 3.01Å; V71-D75 PolarHBondContact O-N 3.48Å; K72-D75 PolarHBondContact O-N 3.32Å; D75-K77 VanDerWaalsContact C-N 3.32Å; D75-K77 PolarHBondContact O-N 3.45Å
76G95.5Very high96.7Very high24 Ų2465.1 Ų65.125%0.24733%0.326CS..THydrogen-bonded Turntrans79.96.4176.500000115V71 T74 K79V71-G76 PolarHBondContact O-N 3.21Å; T74-G76 PolarHBondContact O-N 3.04Å; G76-K79 VanDerWaalsContact O-CE 3.27Å; G76-K79 WeakPolarHBondContact O-CE 3.49Å; G76-K79 PolarHBondContact O-NZ 3.45Å
77K97.6Very high96.6Very high171 Ų17165 Ų6574%0.74333%0.328SS*.  trans-66.8-37.3178.3-68.8174.1-175.9179.80112.5T74 D75 K79T74-K77 WeakPolarHBondContact O-CB 3.43Å; T74-K77 WeakPolarHBondContact O-CD 3.37Å; T74-K77 WeakPolarHBondContact O-CG 3.42Å; T74-K77 PolarHBondContact O-N 3.48Å; T74-K77 VanDerWaalsContact O-N 3.14Å; D75-K77 VanDerWaalsContact C-N 3.32Å; D75-K77 PolarHBondContact O-N 3.45Å; K77-K79 PolarHBondContact O-N 2.97Å
78L97.9Very high96.6Very high10 Ų1068.2 Ų68.25%0.05234%0.344CS..SBendtrans-68.5127.9173179.664.3000110.2D57 Y61 F67 Q70 V71 T74D57-L78 HydrophobicContact CB-CD1 3.95Å; D57-L78 VanDerWaalsContact CG-CD1 3.48Å; D57-L78 WeakPolarHBondContact OD1-CD1 3.27Å; Y61-L78 HydrophobicContact CE1-CD2 4.18Å; Y61-L78 HydrophobicContact CE2-CD1 4.43Å; Y61-L78 HydrophobicContact CE2-CD2 3.91Å; Y61-L78 WeakPolarHBondContact OH-CD2 3.49Å; F67-L78 HydrophobicContact CD2-CD2 3.99Å; F67-L78 HydrophobicContact CE2-CD1 4.39Å; F67-L78 HydrophobicContact CE2-CD2 3.75Å; F67-L78 HydrophobicContact CE2-CG 3.79Å; F67-L78 HydrophobicContact CZ-CD2 4.46Å; F67-L78 HydrophobicContact CZ-CG 4.26Å; Q70-L78 HydrophobicContact CB-CD2 3.82Å; Q70-L78 HydrophobicContact CG-CD2 3.68Å; V71-L78 HydrophobicContact CG2-CB 4.16Å; V71-L78 HydrophobicContact CG2-CD2 4.08Å; V71-L78 HydrophobicContact CG2-CG 4.18Å; T74-L78 PolarHBondContact OG1-N 3.47Å
79K97.1Very high96.5Very high125 Ų12572 Ų7254%0.54336%0.363SS..  trans-114.2152.5177.4-54.3-56.8-175.2-172.80111G55 S56 G76 K77G55-K79 CarbonylContact C-O 3.53Å; G55-K79 WeakPolarHBondContact CA-O 3.29Å; S56-K79 PolarHBondContact N-O 3.33Å; S56-K79 PolarHBondContact OG-N 2.83Å; G76-K79 VanDerWaalsContact O-CE 3.27Å; G76-K79 WeakPolarHBondContact O-CE 3.49Å; G76-K79 PolarHBondContact O-NZ 3.45Å; K77-K79 PolarHBondContact O-N 2.97Å
80F97.1Very high96.5Very high42 Ų4275.2 Ų75.218%0.18438%0.378CS..EExtended strand (participates in β ladder)trans-72.3140170.9170.5-91.5000108.7Q28 V30 I53 F67 H82 Y83Q28-F80 HydrophobicContact CG-CE1 4.39Å; Q28-F80 WeakPolarHBondContact O-CE1 3.46Å; V30-F80 HydrophobicContact CB-CD2 4.11Å; V30-F80 HydrophobicContact CG2-CD2 3.43Å; V30-F80 VanDerWaalsContact CG2-CD2 3.43Å; V30-F80 HydrophobicContact CG2-CE2 3.64Å; V30-F80 HydrophobicContact CG2-CG 4.3Å; I53-F80 HydrophobicContact CG1-CE2 4.45Å; I53-F80 HydrophobicContact CG2-CD2 3.61Å; I53-F80 HydrophobicContact CG2-CE2 3.95Å; F67-F80 HydrophobicContact CE1-CB 4.19Å; F67-F80 HydrophobicContact CZ-CB 3.9Å; F80-H82 VanDerWaalsContact CE2-C 3.49Å; F80-Y83 HydrophobicContact CE2-CD1 4.16Å; F80-Y83 HydrophobicContact CE2-CD2 4.2Å; F80-Y83 HydrophobicContact CE2-CE1 4.17Å; F80-Y83 HydrophobicContact CE2-CE2 4.19Å; F80-Y83 HydrophobicContact CE2-CG 4.18Å; F80-Y83 AromaticContact CZ-CD2 3.79Å; F80-Y83 HydrophobicContact CZ-CD2 3.79Å; F80-Y83 AromaticContact CZ-CE2 3.87Å; F80-Y83 HydrophobicContact CZ-CE2 3.87Å; F80-Y83 HydrophobicContact CZ-CG 4.16Å
81V97Very high96.4Very high76 Ų7676 Ų7646%0.46138%0.383SS..EExtended strand (participates in β ladder)trans-111.3-61.5173.7-172.90000109.8C54C54-V81 HydrophobicContact CB-CB 4.49Å; C54-V81 WeakPolarHBondContact O-CB 3.22Å; C54-V81 PolarHBondContact O-N 3.34Å
82H95.8Very high96.4Very high71 Ų7180.1 Ų80.133%0.32940%0.403SS..EExtended strand (participates in β ladder)trans-157.7165.917761.784.3000111.2C54 F80 K85C54-H82 PolarHBondContact N-O 2.94Å; F80-H82 VanDerWaalsContact CE2-C 3.49Å; H82-K85 PolarHBondContact CE1-O 3.49Å; H82-K85 VanDerWaalsContact CE1-O 3.24Å
83Y95.9Very high96.3Very high117 Ų11782 Ų8246%0.45942%0.415SS..EExtended strand (participates in β ladder)trans-75.9154.1167.5-69.1-73.6000110.9V30 L52 I53 F80V30-Y83 HydrophobicContact CG2-CE1 3.93Å; L52-Y83 CarbonylContact O-C 3.58Å; L52-Y83 WeakPolarHBondContact O-CA 3.41Å; I53-Y83 HydrophobicContact CD1-CE1 4.42Å; I53-Y83 HydrophobicContact CG1-CD1 3.8Å; I53-Y83 HydrophobicContact CG1-CE1 3.94Å; F80-Y83 HydrophobicContact CE2-CD1 4.16Å; F80-Y83 HydrophobicContact CE2-CD2 4.2Å; F80-Y83 HydrophobicContact CE2-CE1 4.17Å; F80-Y83 HydrophobicContact CE2-CE2 4.19Å; F80-Y83 HydrophobicContact CE2-CG 4.18Å; F80-Y83 AromaticContact CZ-CD2 3.79Å; F80-Y83 HydrophobicContact CZ-CD2 3.79Å; F80-Y83 AromaticContact CZ-CE2 3.87Å; F80-Y83 HydrophobicContact CZ-CE2 3.87Å; F80-Y83 HydrophobicContact CZ-CG 4.16Å
84G95.8Very high96.4Very high30 Ų3080.8 Ų80.831%0.30941%0.414SS..SBendtrans99.4-175.3-173.100000113L52 I53 C54L52-G84 CarbonylContact C-O 3.47Å; L52-G84 PolarHBondContact O-N 2.9Å; I53-G84 CarbonylContact C-O 3.38Å; I53-G84 PolarHBondContact N-O 3.36Å; C54-G84 PolarHBondContact N-O 3.41Å
85K97.2Very high96.4Very high150 Ų15084.3 Ų84.365%0.65243%0.429SS*.  trans-71142.5171-66.4-174.7175.3179.90109.7L52 T60 H82L52-K85 HydrophobicContact CD1-CD 4.4Å; L52-K85 HydrophobicContact CD1-CG 3.53Å; T60-K85 HydrophobicContact CG2-CB 4.39Å; T60-K85 HydrophobicContact CG2-CG 4.16Å; T60-K85 WeakPolarHBondContact OG1-CA 3.29Å; H82-K85 PolarHBondContact CE1-O 3.49Å; H82-K85 VanDerWaalsContact CE1-O 3.24Å
86C94.9Very high96.5Very high85 Ų8581.9 Ų81.957%0.57441%0.414SS*.  trans-63.50148.2-48.40000108C54 G58 K59 T60C54-C86 WeakPolarHBondContact CA-SG 3.45Å; C54-C86 HydrophobicContact CB-CB 4.07Å; C54-C86 WeakPolarHBondContact CB-SG 3.28Å; C54-C86 VanDerWaalsContact SG-CA 3.53Å; C54-C86 WeakPolarHBondContact SG-CB 3.34Å; C54-C86 CovalentContact SG-SG 2.04Å; C54-C86 PolarHBondContact SG-SG 3.3Å; G58-C86 WeakPolarHBondContact O-CB 3.28Å; K59-C86 PolarHBondContact O-SG 3.15Å; T60-C86 PolarHBondContact OG1-N 2.95Å

Retrieved 86 of 86 residues in 413.4 ms (Link to these results)

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