A0A077Z6W1_TRITR Loading...

Glyoxalase II

AlphaFold DB , UniProt , Accession A0A077Z6W1, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 608 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
1M48.7Very low61.5Low244 Ų244124.9 Ų124.9100%1.20262%0.615SS**  0114.30-70175.1175.800105.9
2M58.4Low60.5Low99 Ų99119.6 Ų119.649%0.48860%0.599SS.*  trans-67.5143.7171.2-79.5173.4144.500108.3E6 R10M2-E6 WeakPolarHBondContact CG-OE2 3.37Å; M2-R10 VanDerWaalsContact CE-NH1 3.34Å
3N65.3Low59.2Low91 Ų91119.2 Ų119.249%0.48760%0.6SS.*  trans-77.7160.8-179.564.924.5000110.9E5 E6 I7N3-E5 PolarHBondContact O-N 2.82Å; N3-E6 PolarHBondContact O-N 3.34Å; N3-E6 VanDerWaalsContact O-N 3.14Å; N3-E6 WeakPolarHBondContact OD1-CB 3.49Å; N3-E6 WeakPolarHBondContact OD1-CG 3.48Å; N3-E6 PolarHBondContact OD1-N 3.35Å; N3-I7 PolarHBondContact O-N 2.89Å
4D72.4Confident57.8Low134 Ų134122.9 Ų122.972%0.71761%0.611SS**Hα-helixtrans-60.5-30-173.8-67-35.9000112.9I7 V8D4-I7 PolarHBondContact O-N 3.41Å; D4-V8 VanDerWaalsContact O-CG2 3.32Å; D4-V8 WeakPolarHBondContact O-CG2 3.49Å; D4-V8 PolarHBondContact O-N 3.42Å
5E69.3Low56.9Low141 Ų141119.5 Ų119.566%0.65961%0.609SS**Hα-helixtrans-67.5-38.4176.5-72.6-170.1159.700113.3N3 I7 K9N3-E5 PolarHBondContact O-N 2.82Å; E5-I7 VanDerWaalsContact C-N 3.35Å; E5-K9 WeakPolarHBondContact O-CG 3.27Å; E5-K9 PolarHBondContact O-N 3.4Å
6E68.9Low56.1Low91 Ų91119.7 Ų119.743%0.42561%0.612SS.*Hα-helixtrans-69.6-33.5176-81.1-174150.700112.3M2 N3 R10M2-E6 WeakPolarHBondContact CG-OE2 3.37Å; N3-E6 PolarHBondContact O-N 3.34Å; N3-E6 VanDerWaalsContact O-N 3.14Å; N3-E6 WeakPolarHBondContact OD1-CB 3.49Å; N3-E6 WeakPolarHBondContact OD1-CG 3.48Å; N3-E6 PolarHBondContact OD1-N 3.35Å; E6-R10 WeakPolarHBondContact O-CB 3.29Å; E6-R10 PolarHBondContact O-N 3.4Å
7I68.2Low55.4Low86 Ų86117.2 Ų117.244%0.44161%0.613SS.*Hα-helixtrans-67.4-47175.3-63.8174.6000109.6N3 D4 E5 K9 R10 V11N3-I7 PolarHBondContact O-N 2.89Å; D4-I7 PolarHBondContact O-N 3.41Å; E5-I7 VanDerWaalsContact C-N 3.35Å; I7-K9 PolarHBondContact O-N 3.42Å; I7-R10 PolarHBondContact O-N 3.01Å; I7-V11 HydrophobicContact CG2-CG2 4.18Å; I7-V11 WeakPolarHBondContact O-CB 3.47Å; I7-V11 VanDerWaalsContact O-CG2 3.24Å; I7-V11 WeakPolarHBondContact O-CG2 3.38Å; I7-V11 PolarHBondContact O-N 3.06Å
8V64.6Low54.7Low91 Ų91117.9 Ų117.955%0.55262%0.618SS**Hα-helixtrans-61.8-44.5177.7174.60000111D4 R10 V11 S12D4-V8 VanDerWaalsContact O-CG2 3.32Å; D4-V8 WeakPolarHBondContact O-CG2 3.49Å; D4-V8 PolarHBondContact O-N 3.42Å; V8-R10 VanDerWaalsContact C-N 3.35Å; V8-R10 PolarHBondContact O-N 3.2Å; V8-V11 PolarHBondContact O-N 3.33Å; V8-S12 WeakPolarHBondContact O-CB 3.4Å; V8-S12 PolarHBondContact O-N 2.84Å; V8-S12 PolarHBondContact O-OG 3.39Å
9K57.3Low54.5Low140 Ų140117.9 Ų117.961%0.60962%0.618SS**Hα-helixtrans-62.5-38.2177-77.4178.6179.5171.20113E5 I7 N13E5-K9 WeakPolarHBondContact O-CG 3.27Å; E5-K9 PolarHBondContact O-N 3.4Å; I7-K9 PolarHBondContact O-N 3.42Å; K9-N13 WeakPolarHBondContact O-CB 3.39Å; K9-N13 PolarHBondContact O-N 2.91Å; K9-N13 PolarHBondContact O-ND2 3.38Å
10R50.4Low54.4Low163 Ų163122.2 Ų122.262%0.61563%0.625SS**Hα-helixtrans-75.9-30.6176.9-82.5-177.4169.2175.9-1.7113.6M2 E6 I7 V8 K14M2-R10 VanDerWaalsContact CE-NH1 3.34Å; E6-R10 WeakPolarHBondContact O-CB 3.29Å; E6-R10 PolarHBondContact O-N 3.4Å; I7-R10 PolarHBondContact O-N 3.01Å; V8-R10 VanDerWaalsContact C-N 3.35Å; V8-R10 PolarHBondContact O-N 3.2Å; R10-K14 WeakPolarHBondContact O-CB 3.39Å; R10-K14 PolarHBondContact O-N 3.09Å; R10-K14 VanDerWaalsContact O-N 3.1Å
11V52.4Low54.8Low94 Ų94118.4 Ų118.457%0.5761%0.612SS**Hα-helixtrans-74.7-42.61751740000110.5I7 V8 K14 A15I7-V11 HydrophobicContact CG2-CG2 4.18Å; I7-V11 WeakPolarHBondContact O-CB 3.47Å; I7-V11 VanDerWaalsContact O-CG2 3.24Å; I7-V11 WeakPolarHBondContact O-CG2 3.38Å; I7-V11 PolarHBondContact O-N 3.06Å; V8-V11 PolarHBondContact O-N 3.33Å; V11-K14 PolarHBondContact O-N 3.48Å; V11-A15 PolarHBondContact O-N 3.49Å
12S50.3Low56.5Low61 Ų61108.2 Ų108.243%0.42756%0.562SS.*Hα-helixtrans-62.2-45.4171.6-73.50000111.7V8 K14 A15 D16V8-S12 WeakPolarHBondContact O-CB 3.4Å; V8-S12 PolarHBondContact O-N 2.84Å; V8-S12 PolarHBondContact O-OG 3.39Å; S12-K14 PolarHBondContact O-N 3.42Å; S12-A15 PolarHBondContact O-N 2.77Å; S12-A15 VanDerWaalsContact O-N 3.12Å; S12-D16 PolarHBondContact O-N 2.91Å; S12-D16 VanDerWaalsContact O-N 3.1Å
13N42.9Very low58.3Low114 Ų114103.5 Ų103.561%0.6154%0.539SS*.Hα-helixtrans-67.7-21177-74.4-8.8000113.8K9 A17K9-N13 WeakPolarHBondContact O-CB 3.39Å; K9-N13 PolarHBondContact O-N 2.91Å; K9-N13 PolarHBondContact O-ND2 3.38Å; N13-A17 WeakPolarHBondContact O-CB 3.37Å
14K40.3Very low59.9Low172 Ų172100.4 Ų100.475%0.74853%0.525SS*.Hα-helixtrans-85.3-27.1171.7-88.9-174.3173.8-177.40113.1R10 V11 S12R10-K14 WeakPolarHBondContact O-CB 3.39Å; R10-K14 PolarHBondContact O-N 3.09Å; R10-K14 VanDerWaalsContact O-N 3.1Å; V11-K14 PolarHBondContact O-N 3.48Å; S12-K14 PolarHBondContact O-N 3.42Å
15A43.9Very low61.1Low71 Ų7195.1 Ų95.159%0.58750%0.497SS*.Hα-helixtrans-71.1-36.6174.600000111.4V11 S12V11-A15 PolarHBondContact O-N 3.49Å; S12-A15 PolarHBondContact O-N 2.77Å; S12-A15 VanDerWaalsContact O-N 3.12Å
16D45Very low62.5Low123 Ų12391.9 Ų91.966%0.65848%0.48SS*.Hα-helixtrans-78.4-22178.1-68.4-33.4000113.5S12 N18S12-D16 PolarHBondContact O-N 2.91Å; S12-D16 VanDerWaalsContact O-N 3.1Å; D16-N18 VanDerWaalsContact C-N 3.27Å; D16-N18 PolarHBondContact O-N 3.05Å
17A44.1Very low63.8Low77 Ų7790 Ų9064%0.63648%0.475SS*.THydrogen-bonded Turntrans-77.41.5-173.500000115.7N13N13-A17 WeakPolarHBondContact O-CB 3.37Å
18N43Very low65.3Low130 Ų13086.5 Ų86.570%0.69546%0.457SS*.THydrogen-bonded Turntrans-130.519.9178.5-100.9-20.8000114.4D16 R20D16-N18 VanDerWaalsContact C-N 3.27Å; D16-N18 PolarHBondContact O-N 3.05Å; N18-R20 PolarHBondContact O-N 3.11Å
19L49.4Very low66.7Low118 Ų11886.4 Ų86.462%0.61845%0.447SS*.  trans-72.668.5164.8-144.281.8000109A21 H145L19-A21 PolarHBondContact O-N 3.41Å; L19-A21 VanDerWaalsContact O-N 3.17Å; L19-H145 VanDerWaalsContact CD1-CE1 3.41Å; L19-H145 WeakPolarHBondContact CD1-CE1 3.36Å; L19-H145 HydrophobicContact CD2-CB 4.32Å
20R54.2Low68.3Low203 Ų20380 Ų8077%0.76642%0.42SS*.  trans-60.3120.4168.2-83.4-175.3170.8135.3-1.8106.7N18 M22N18-R20 PolarHBondContact O-N 3.11Å; R20-M22 PolarHBondContact O-N 3Å
21A61.5Low70.2Confident43 Ų4377.2 Ų77.236%0.35542%0.417SS..  trans-49126.5173.200000109.2L19 L23 K147L19-A21 PolarHBondContact O-N 3.41Å; L19-A21 VanDerWaalsContact O-N 3.17Å; A21-L23 VanDerWaalsContact C-N 3.27Å; A21-K147 HydrophobicContact CB-CD 4.32Å
22M85.7Confident71.7Confident30 Ų3079.9 Ų79.915%0.14843%0.428CS..SBendtrans-68.2-37.2-178.9-65.9-167.3172.400109.4R20 V40 S42 T43 D143R20-M22 PolarHBondContact O-N 3Å; M22-V40 VanDerWaalsContact O-O 3.13Å; M22-S42 WeakPolarHBondContact O-CB 3.38Å; M22-S42 PolarHBondContact O-N 3.49Å; M22-S42 PolarHBondContact O-OG 3.07Å; M22-T43 HydrophobicContact CE-CG2 4.16Å; M22-T43 VanDerWaalsContact CE-OG1 3.28Å; M22-T43 WeakPolarHBondContact CE-OG1 3.45Å; M22-T43 WeakPolarHBondContact CG-OG1 3.45Å; M22-T43 HydrophobicContact SD-CG2 4.49Å; M22-T43 PolarHBondContact SD-OG1 2.65Å; M22-D143 HydrophobicContact CB-CB 4.14Å; M22-D143 PolarHBondContact N-OD2 2.84Å
23L96.2Very high73.6Confident0 Ų079 Ų790%042%0.418CS..EExtended strand (participates in β ladder)trans-86.6116.3179.7-170.1157.4000112.8A21 V25 L39 L122 V141 D143 K147 V149A21-L23 VanDerWaalsContact C-N 3.27Å; L23-V25 HydrophobicContact CD2-CG2 3.79Å; L23-L39 HydrophobicContact CD1-CD1 4.34Å; L23-L39 HydrophobicContact CD2-CD1 4.11Å; L23-L39 HydrophobicContact CG-CD1 3.86Å; L23-L122 HydrophobicContact CB-CD2 3.85Å; L23-L122 HydrophobicContact CD1-CD1 4.47Å; L23-L122 HydrophobicContact CD1-CD2 4.27Å; L23-L122 HydrophobicContact CG-CD1 4.25Å; L23-L122 HydrophobicContact CG-CD2 4.29Å; L23-V141 HydrophobicContact CD1-CB 4.09Å; L23-V141 HydrophobicContact CD1-CG1 3.62Å; L23-D143 HydrophobicContact CB-CB 4.06Å; L23-D143 PolarHBondContact N-OD2 3.09Å; L23-D143 VanDerWaalsContact N-OD2 3.17Å; L23-K147 HydrophobicContact CB-CD 4.26Å; L23-K147 HydrophobicContact CD2-CD 4.02Å; L23-K147 HydrophobicContact CD2-CG 4.36Å; L23-K147 WeakPolarHBondContact O-CD 3.46Å; L23-K147 PolarHBondContact O-NZ 2.92Å; L23-V149 HydrophobicContact CD1-CG2 4.13Å; L23-V149 HydrophobicContact CD2-CG1 3.56Å; L23-V149 HydrophobicContact CD2-CG2 4.04Å
24S97.1Very high76Confident27 Ų2773.9 Ų73.919%0.18939%0.391CS..EExtended strand (participates in β ladder)trans-120.8137.6170.4-680000111.2V40S24-V40 PolarHBondContact N-O 3.42Å; S24-V40 PolarHBondContact O-N 2.89Å
25V98.4Very high78.8Confident22 Ų2265.9 Ų65.913%0.13336%0.356CS..EExtended strand (participates in β ladder)trans-119.8130.6175.8-175.90000108.6L23 Y37 L39 V149 F151 F190L23-V25 HydrophobicContact CD2-CG2 3.79Å; V25-Y37 HydrophobicContact CG1-CD1 3.9Å; V25-Y37 HydrophobicContact CG1-CG 4.37Å; V25-L39 HydrophobicContact CG2-CD1 3.97Å; V25-V149 HydrophobicContact CG2-CG1 4.23Å; V25-V149 HydrophobicContact CG2-CG2 4.22Å; V25-F151 HydrophobicContact CG1-CE1 3.79Å; V25-F151 HydrophobicContact CG1-CZ 3.95Å; V25-F151 HydrophobicContact CG2-CZ 3.94Å; V25-F190 HydrophobicContact CB-CE1 4.12Å; V25-F190 HydrophobicContact CB-CE2 4.16Å; V25-F190 HydrophobicContact CB-CZ 3.75Å; V25-F190 HydrophobicContact CG1-CD1 3.97Å; V25-F190 HydrophobicContact CG1-CD2 4.37Å; V25-F190 HydrophobicContact CG1-CE1 3.69Å; V25-F190 HydrophobicContact CG1-CE2 4.14Å; V25-F190 HydrophobicContact CG1-CG 4.29Å; V25-F190 HydrophobicContact CG1-CZ 3.78Å; V25-F190 HydrophobicContact CG2-CE2 3.99Å; V25-F190 HydrophobicContact CG2-CZ 4.09Å
26Y98Very high81.4Confident74 Ų7462.5 Ų62.529%0.2933%0.328SS..EExtended strand (participates in β ladder)trans-115.5107.3175.4-57.4-80.9000109.3Y37 L38 V40 K65Y26-Y37 WeakPolarHBondContact O-CA 3.25Å; Y26-L38 WeakPolarHBondContact CD2-O 3.37Å; Y26-L38 PolarHBondContact N-O 2.69Å; Y26-L38 PolarHBondContact O-N 3.5Å; Y26-V40 HydrophobicContact CD2-CG2 4Å; Y26-V40 HydrophobicContact CE2-CB 4.16Å; Y26-V40 HydrophobicContact CE2-CG2 3.73Å; Y26-K65 HydrophobicContact CE1-CD 4.27Å; Y26-K65 HydrophobicContact CE2-CD 4.21Å
27P98Very high84Confident52 Ų5256.8 Ų56.834%0.33830%0.297SS..EExtended strand (participates in β ladder)trans-65.9131.5170.7-19.332.4000110.8Y35 Y37 F190 V231P27-Y35 HydrophobicContact CB-CD1 4.29Å; P27-Y35 HydrophobicContact CB-CE1 4.48Å; P27-Y37 HydrophobicContact CB-CD1 4.03Å; P27-Y37 HydrophobicContact CB-CE1 3.84Å; P27-Y37 HydrophobicContact CG-CD1 4.2Å; P27-Y37 HydrophobicContact CG-CE1 4.07Å; P27-F190 HydrophobicContact CG-CE1 4.3Å; P27-V231 HydrophobicContact CB-CG2 4.1Å; P27-V231 HydrophobicContact CG-CG2 4.07Å
28I98.1Very high86.6Confident11 Ų1153.1 Ų53.16%0.05627%0.267CS..EExtended strand (participates in β ladder)trans-126.8123.3176.6-47.1162.4000107.2M36 L38 K57 M58 E61I28-M36 HydrophobicContact CB-CE 3.72Å; I28-M36 HydrophobicContact CB-CG 3.73Å; I28-M36 HydrophobicContact CD1-CE 4.05Å; I28-M36 HydrophobicContact CD1-CG 4.46Å; I28-M36 HydrophobicContact CG1-CE 4.5Å; I28-M36 HydrophobicContact CG2-CE 3.27Å; I28-M36 HydrophobicContact CG2-CG 4.28Å; I28-M36 PolarHBondContact N-O 2.82Å; I28-M36 WeakPolarHBondContact O-CG 3.41Å; I28-M36 PolarHBondContact O-N 3.34Å; I28-M36 VanDerWaalsContact O-O 3.05Å; I28-L38 HydrophobicContact CD1-CB 4.11Å; I28-K57 HydrophobicContact CG2-CD 3.88Å; I28-K57 HydrophobicContact CG2-CG 3.98Å; I28-M58 HydrophobicContact CD1-CE 3.9Å; I28-M58 HydrophobicContact CD1-SD 3.91Å; I28-E61 HydrophobicContact CD1-CB 3.75Å; I28-E61 HydrophobicContact CD1-CG 3.8Å; I28-E61 HydrophobicContact CG1-CG 4.14Å; I28-E61 HydrophobicContact CG2-CG 4.41Å
29R95.5Very high89.2Confident90 Ų9047 Ų4734%0.3423%0.234SC..EExtended strand (participates in β ladder)trans-74.1137.7177-66.1-176.1179.5163.99110.7Y35 K57 G227 E228R29-Y35 HydrophobicContact CG-CD1 4.4Å; R29-Y35 HydrophobicContact CG-CE1 3.96Å; R29-K57 WeakPolarHBondContact O-CE 3.34Å; R29-K57 PolarHBondContact O-NZ 3.35Å; R29-G227 PolarHBondContact NH1-O 2.92Å; R29-G227 PolarHBondContact NH2-O 3Å; R29-E228 PolarHBondContact NH2-O 3Å; R29-E228 VanDerWaalsContact NH2-O 3.14Å
30A90.7Very high91.6Very high4 Ų441.6 Ų41.63%0.03321%0.206CC..EExtended strand (participates in β ladder)trans-135.1157.7171.800000109.3D32 N34 M36 V53 D54A30-D32 PolarHBondContact O-N 3.04Å; A30-N34 PolarHBondContact N-O 3.24Å; A30-N34 WeakPolarHBondContact O-CB 3.46Å; A30-N34 PolarHBondContact O-N 3.02Å; A30-M36 HydrophobicContact CB-CG 4.49Å; A30-M36 HydrophobicContact CB-SD 4.23Å; A30-V53 HydrophobicContact CB-CG1 3.57Å; A30-D54 HydrophobicContact CB-CB 4.04Å
31L88.9Confident93.6Very high106 Ų10631.9 Ų31.956%0.55517%0.169SC*.THydrogen-bonded Turntrans51.3-139-177.9-50.5-178.7000111.1V53 D80L31-V53 HydrophobicContact CD1-CG1 4.25Å; L31-V53 HydrophobicContact CD1-CG2 4.18Å; L31-V53 HydrophobicContact CG-CG1 4.19Å; L31-D80 HydrophobicContact CD1-CB 3.7Å
32D84.9Confident95.2Very high149 Ų14931.6 Ų31.680%0.79717%0.165SC*.THydrogen-bonded Turntrans-86.2-45.8-178.5-72.8-29.8000112.6A30A30-D32 PolarHBondContact O-N 3.04Å
33D89.6Confident95.5Very high42 Ų4234.1 Ų34.123%0.22518%0.182CC..THydrogen-bonded Turntrans-140.63.2-174.358.323.5000114.8H193 E194 Y195D33-H193 CarbonylContact O-C 3.57Å; D33-H193 WeakPolarHBondContact O-CA 3.33Å; D33-H193 IonicContact OD1-CE1 3.54Å; D33-H193 IonicContact OD1-CG 3.95Å; D33-H193 IonicContact OD1-ND1 3.61Å; D33-H193 PolarHBondContact OD1-ND1 2.85Å; D33-E194 HydrophobicContact CB-CB 4.41Å; D33-E194 PolarHBondContact O-N 3.32Å; D33-Y195 WeakPolarHBondContact OD2-CE1 3.21Å
34N94.9Very high95.5Very high8 Ų837.2 Ų37.24%0.04320%0.201CC..EExtended strand (participates in β ladder)trans-72.7145.9180-64.276.7000112A30 D80 G192 H193A30-N34 PolarHBondContact N-O 3.24Å; A30-N34 WeakPolarHBondContact O-CB 3.46Å; A30-N34 PolarHBondContact O-N 3.02Å; N34-D80 WeakPolarHBondContact ND2-CB 3.07Å; N34-D80 PolarHBondContact ND2-O 3.16Å; N34-D80 PolarHBondContact ND2-OD2 3.34Å; N34-G192 CarbonylContact C-O 3.49Å; N34-G192 WeakPolarHBondContact CA-O 3.45Å; N34-H193 PolarHBondContact ND2-CE1 3.08Å; N34-H193 PolarHBondContact ND2-NE2 3.03Å
35Y98.3Very high95.5Very high4 Ų441.3 Ų41.32%0.01622%0.215CC..EExtended strand (participates in β ladder)trans-107.1126.9164.8-73.7-62.7000110.6P27 R29 Y37 G192 E194 P229 V231P27-Y35 HydrophobicContact CB-CD1 4.29Å; P27-Y35 HydrophobicContact CB-CE1 4.48Å; R29-Y35 HydrophobicContact CG-CD1 4.4Å; R29-Y35 HydrophobicContact CG-CE1 3.96Å; Y35-Y37 VanDerWaalsContact CB-CZ 3.41Å; Y35-Y37 VanDerWaalsContact CB-OH 3.25Å; Y35-Y37 WeakPolarHBondContact CB-OH 3.28Å; Y35-Y37 HydrophobicContact CG-CE1 4.45Å; Y35-G192 PolarHBondContact N-O 3.24Å; Y35-E194 HydrophobicContact CE2-CB 3.69Å; Y35-E194 HydrophobicContact CE2-CG 4.35Å; Y35-E194 PolarHBondContact OH-OE2 2.89Å; Y35-P229 HydrophobicContact CE1-CB 3.94Å; Y35-P229 WeakPolarHBondContact OH-CA 3.34Å; Y35-P229 WeakPolarHBondContact OH-CB 3.42Å; Y35-V231 HydrophobicContact CD1-CG2 4.34Å; Y35-V231 HydrophobicContact CD2-CG1 4.19Å; Y35-V231 HydrophobicContact CD2-CG2 4.27Å; Y35-V231 HydrophobicContact CE1-CG2 4.08Å; Y35-V231 HydrophobicContact CE2-CG1 4.04Å; Y35-V231 HydrophobicContact CE2-CG2 3.98Å; Y35-V231 HydrophobicContact CG-CG2 4.45Å
36M98.4Very high95.5Very high0 Ų043.3 Ų43.30%022%0.223CC..EExtended strand (participates in β ladder)trans-107156.1157.368.5-174.6-17200108.7I28 A30 I50 D51 D54 K57 M58I28-M36 HydrophobicContact CB-CE 3.72Å; I28-M36 HydrophobicContact CB-CG 3.73Å; I28-M36 HydrophobicContact CD1-CE 4.05Å; I28-M36 HydrophobicContact CD1-CG 4.46Å; I28-M36 HydrophobicContact CG1-CE 4.5Å; I28-M36 HydrophobicContact CG2-CE 3.27Å; I28-M36 HydrophobicContact CG2-CG 4.28Å; I28-M36 PolarHBondContact N-O 2.82Å; I28-M36 WeakPolarHBondContact O-CG 3.41Å; I28-M36 PolarHBondContact O-N 3.34Å; I28-M36 VanDerWaalsContact O-O 3.05Å; A30-M36 HydrophobicContact CB-CG 4.49Å; A30-M36 HydrophobicContact CB-SD 4.23Å; M36-I50 WeakPolarHBondContact CA-O 3.34Å; M36-I50 WeakPolarHBondContact CB-O 3.49Å; M36-D51 WeakPolarHBondContact CB-O 3.26Å; M36-D54 HydrophobicContact CE-CB 4.26Å; M36-D54 HydrophobicContact SD-CB 4.19Å; M36-K57 HydrophobicContact CE-CB 3.82Å; M36-K57 HydrophobicContact CE-CD 4.02Å; M36-K57 HydrophobicContact CE-CG 3.84Å; M36-M58 HydrophobicContact CB-CE 3.99Å; M36-M58 HydrophobicContact CE-CB 4.13Å; M36-M58 HydrophobicContact CE-CE 4.23Å; M36-M58 HydrophobicContact CG-CE 3.72Å; M36-M58 HydrophobicContact SD-CB 4.32Å; M36-M58 HydrophobicContact SD-CE 3.78Å
37Y98.8Very high95.5Very high3 Ų339.8 Ų39.81%0.01221%0.209CC..EExtended strand (participates in β ladder)trans-129.7141.6-176.4-53.9-86.8000112V25 Y26 P27 Y35 A49 I50 F151 F190 C191 V231V25-Y37 HydrophobicContact CG1-CD1 3.9Å; V25-Y37 HydrophobicContact CG1-CG 4.37Å; Y26-Y37 WeakPolarHBondContact O-CA 3.25Å; P27-Y37 HydrophobicContact CB-CD1 4.03Å; P27-Y37 HydrophobicContact CB-CE1 3.84Å; P27-Y37 HydrophobicContact CG-CD1 4.2Å; P27-Y37 HydrophobicContact CG-CE1 4.07Å; Y35-Y37 VanDerWaalsContact CB-CZ 3.41Å; Y35-Y37 VanDerWaalsContact CB-OH 3.25Å; Y35-Y37 WeakPolarHBondContact CB-OH 3.28Å; Y35-Y37 HydrophobicContact CG-CE1 4.45Å; Y37-A49 CarbonylContact O-C 3.54Å; Y37-A49 WeakPolarHBondContact O-CA 3.39Å; Y37-I50 HydrophobicContact CD2-CB 4.26Å; Y37-I50 HydrophobicContact CD2-CG2 4.25Å; Y37-I50 PolarHBondContact N-O 3Å; Y37-I50 WeakPolarHBondContact O-CD1 3.41Å; Y37-I50 PolarHBondContact O-N 3.28Å; Y37-F151 HydrophobicContact CD1-CE1 4.29Å; Y37-F151 AromaticContact CD2-CD1 3.76Å; Y37-F151 HydrophobicContact CD2-CD1 3.76Å; Y37-F151 AromaticContact CD2-CE1 3.99Å; Y37-F151 HydrophobicContact CD2-CE1 3.99Å; Y37-F151 HydrophobicContact CE2-CD1 4.34Å; Y37-F151 AromaticContact CG-CD1 3.99Å; Y37-F151 HydrophobicContact CG-CD1 3.99Å; Y37-F151 AromaticContact CG-CE1 3.7Å; Y37-F151 HydrophobicContact CG-CE1 3.7Å; Y37-F190 HydrophobicContact CD1-CB 4.36Å; Y37-F190 AromaticContact CD1-CD1 3.89Å; Y37-F190 HydrophobicContact CD1-CD1 3.89Å; Y37-F190 HydrophobicContact CD1-CG 4.41Å; Y37-F190 HydrophobicContact CE1-CB 3.88Å; Y37-F190 AromaticContact CE1-CD1 3.45Å; Y37-F190 HydrophobicContact CE1-CD1 3.45Å; Y37-F190 VanDerWaalsContact CE1-CD1 3.45Å; Y37-F190 HydrophobicContact CE1-CE1 4.39Å; Y37-F190 HydrophobicContact CE1-CG 4.07Å; Y37-F190 HydrophobicContact CE2-CB 4.01Å; Y37-C191 WeakPolarHBondContact CE2-O 3.49Å; Y37-C191 PolarHBondContact OH-N 3.11Å; Y37-C191 PolarHBondContact OH-O 3.03Å; Y37-V231 HydrophobicContact CE1-CG2 4.25Å
38L98.7Very high95.5Very high0 Ų037.3 Ų37.30%019%0.193CC..EExtended strand (participates in β ladder)trans-103.3107.6164.7-178.265.9000108.6Y26 I28 V40 A47 M58 V62 K65 V67 L69Y26-L38 WeakPolarHBondContact CD2-O 3.37Å; Y26-L38 PolarHBondContact N-O 2.69Å; Y26-L38 PolarHBondContact O-N 3.5Å; I28-L38 HydrophobicContact CD1-CB 4.11Å; L38-V40 HydrophobicContact CD2-CG2 4.18Å; L38-V40 HydrophobicContact CG-CG2 3.89Å; L38-A47 HydrophobicContact CD1-CB 3.88Å; L38-M58 HydrophobicContact CB-SD 4.27Å; L38-M58 HydrophobicContact CD1-SD 4.23Å; L38-V62 HydrophobicContact CD1-CG2 3.72Å; L38-V62 HydrophobicContact CD2-CG2 4.3Å; L38-K65 HydrophobicContact CD2-CB 4.37Å; L38-K65 HydrophobicContact CD2-CG 3.96Å; L38-V67 HydrophobicContact CD2-CG2 4.27Å; L38-L69 HydrophobicContact CD1-CD1 4.12Å
39L98.7Very high95.6Very high0 Ų036.8 Ų36.80%019%0.191CC..EExtended strand (participates in β ladder)trans-86.2127.9170.8173.471000108.7L23 V25 A47 A48 I50 L122 V141 F151L23-L39 HydrophobicContact CD1-CD1 4.34Å; L23-L39 HydrophobicContact CD2-CD1 4.11Å; L23-L39 HydrophobicContact CG-CD1 3.86Å; V25-L39 HydrophobicContact CG2-CD1 3.97Å; L39-A47 CarbonylContact O-C 3.6Å; L39-A47 WeakPolarHBondContact O-CA 3.01Å; L39-A47 VanDerWaalsContact O-CB 3.26Å; L39-A47 WeakPolarHBondContact O-CB 3.46Å; L39-A48 HydrophobicContact CB-CB 4.36Å; L39-A48 HydrophobicContact CD2-CB 4.29Å; L39-A48 PolarHBondContact N-O 2.82Å; L39-A48 PolarHBondContact O-N 3.03Å; L39-I50 HydrophobicContact CB-CD1 3.59Å; L39-L122 HydrophobicContact CD1-CD1 3.94Å; L39-L122 HydrophobicContact CD2-CD1 4.14Å; L39-L122 HydrophobicContact CG-CD1 3.96Å; L39-V141 HydrophobicContact CD1-CG1 4.47Å; L39-V141 HydrophobicContact CD2-CG1 4.01Å; L39-V141 HydrophobicContact CD2-CG2 4.14Å; L39-F151 HydrophobicContact CB-CE2 4.45Å; L39-F151 HydrophobicContact CB-CZ 4.16Å; L39-F151 HydrophobicContact CD1-CE2 4.33Å; L39-F151 HydrophobicContact CD1-CZ 4.25Å; L39-F151 HydrophobicContact CD2-CE2 4.22Å
40V98.4Very high95.7Very high5 Ų532.5 Ų32.53%0.0318%0.175CC..EExtended strand (participates in β ladder)trans-125.4127.3-177.8176.30000110.1M22 S24 Y26 L38 A47 V67M22-V40 VanDerWaalsContact O-O 3.13Å; S24-V40 PolarHBondContact N-O 3.42Å; S24-V40 PolarHBondContact O-N 2.89Å; Y26-V40 HydrophobicContact CD2-CG2 4Å; Y26-V40 HydrophobicContact CE2-CB 4.16Å; Y26-V40 HydrophobicContact CE2-CG2 3.73Å; L38-V40 HydrophobicContact CD2-CG2 4.18Å; L38-V40 HydrophobicContact CG-CG2 3.89Å; V40-A47 HydrophobicContact CG2-CB 4.2Å; V40-V67 HydrophobicContact CG1-CG1 3.64Å; V40-V67 HydrophobicContact CG2-CG1 4.08Å; V40-V67 HydrophobicContact CG2-CG2 4.32Å
41D97.4Very high96.1Very high0 Ų032.5 Ų32.50%017%0.174CC..EExtended strand (participates in β ladder)trans-82.3108.5158.6-179.7-1.9000109.1T43 T44 K45 E46 G120 S121 L122D41-T43 PolarHBondContact O-N 3.37Å; D41-T43 VanDerWaalsContact OD1-CB 3.31Å; D41-T43 WeakPolarHBondContact OD1-CB 3.3Å; D41-T43 PolarHBondContact OD1-N 3.48Å; D41-T44 WeakPolarHBondContact CB-OG1 3.43Å; D41-T44 PolarHBondContact OD1-N 2.87Å; D41-T44 WeakPolarHBondContact OD2-CB 3.44Å; D41-T44 WeakPolarHBondContact OD2-CG2 3.28Å; D41-T44 PolarHBondContact OD2-OG1 2.97Å; D41-K45 WeakPolarHBondContact O-CA 3.46Å; D41-K45 PolarHBondContact O-N 2.94Å; D41-E46 PolarHBondContact N-O 3.26Å; D41-G120 WeakPolarHBondContact OD2-CA 3.46Å; D41-S121 PolarHBondContact OD2-N 2.85Å; D41-S121 PolarHBondContact OD2-OG 3.49Å; D41-S121 VanDerWaalsContact OD2-OG 3.08Å; D41-L122 HydrophobicContact CB-CD1 3.97Å; D41-L122 HydrophobicContact CB-CG 3.88Å
42S94.7Very high96.5Very high37 Ų3727.5 Ų27.526%0.25915%0.148SC..THydrogen-bonded Turntrans-67.8-21-178-59.90000113.1M22M22-S42 WeakPolarHBondContact O-CB 3.38Å; M22-S42 PolarHBondContact O-N 3.49Å; M22-S42 PolarHBondContact O-OG 3.07Å
43T93Very high97Very high83 Ų8321.2 Ų21.251%0.50912%0.115SC..THydrogen-bonded Turntrans-82.1-53.7-178.1-60.10000111.3M22 D41M22-T43 HydrophobicContact CE-CG2 4.16Å; M22-T43 VanDerWaalsContact CE-OG1 3.28Å; M22-T43 WeakPolarHBondContact CE-OG1 3.45Å; M22-T43 WeakPolarHBondContact CG-OG1 3.45Å; M22-T43 HydrophobicContact SD-CG2 4.49Å; M22-T43 PolarHBondContact SD-OG1 2.65Å; D41-T43 PolarHBondContact O-N 3.37Å; D41-T43 VanDerWaalsContact OD1-CB 3.31Å; D41-T43 WeakPolarHBondContact OD1-CB 3.3Å; D41-T43 PolarHBondContact OD1-N 3.48Å
44T95.6Very high97.3Very high64 Ų6421.9 Ų21.939%0.39312%0.118SC..THydrogen-bonded Turntrans-86.6-14.9-17963.40000113.3D41 E46 G120D41-T44 WeakPolarHBondContact CB-OG1 3.43Å; D41-T44 PolarHBondContact OD1-N 2.87Å; D41-T44 WeakPolarHBondContact OD2-CB 3.44Å; D41-T44 WeakPolarHBondContact OD2-CG2 3.28Å; D41-T44 PolarHBondContact OD2-OG1 2.97Å; T44-E46 PolarHBondContact O-N 3.37Å; T44-E46 WeakPolarHBondContact OG1-CB 3.31Å; T44-E46 PolarHBondContact OG1-N 3.41Å; T44-G120 WeakPolarHBondContact OG1-CA 3.28Å
45K96.6Very high97.3Very high113 Ų11321.7 Ų21.749%0.49112%0.117SC..  trans63.113.1-168.7-57-63.5-173.8-175.70114D41 N68D41-K45 WeakPolarHBondContact O-CA 3.46Å; D41-K45 PolarHBondContact O-N 2.94Å; K45-N68 PolarHBondContact O-N 3.24Å
46E97.9Very high97.2Very high64 Ų6427.3 Ų27.330%0.29914%0.144SC..EExtended strand (participates in β ladder)trans-76.2150.6168.4-65.4-167.1178.700111.2D41 T44 N68 T70 V119 G120D41-E46 PolarHBondContact N-O 3.26Å; T44-E46 PolarHBondContact O-N 3.37Å; T44-E46 WeakPolarHBondContact OG1-CB 3.31Å; T44-E46 PolarHBondContact OG1-N 3.41Å; E46-N68 CarbonylContact C-O 3.57Å; E46-N68 WeakPolarHBondContact CA-O 3.11Å; E46-T70 HydrophobicContact CB-CG2 4.41Å; E46-T70 HydrophobicContact CG-CG2 4.06Å; E46-V119 HydrophobicContact CB-CG1 4.41Å; E46-G120 WeakPolarHBondContact OE2-CA 3.41Å; E46-G120 PolarHBondContact OE2-N 3.02Å
47A98.4Very high97.2Very high0 Ų030.9 Ų30.90%016%0.159CC..EExtended strand (participates in β ladder)trans-139.3154.7-17900000112.2L38 L39 V40 V67 N68 L69 T70 T71L38-A47 HydrophobicContact CD1-CB 3.88Å; L39-A47 CarbonylContact O-C 3.6Å; L39-A47 WeakPolarHBondContact O-CA 3.01Å; L39-A47 VanDerWaalsContact O-CB 3.26Å; L39-A47 WeakPolarHBondContact O-CB 3.46Å; V40-A47 HydrophobicContact CG2-CB 4.2Å; A47-V67 HydrophobicContact CB-CB 4.04Å; A47-V67 HydrophobicContact CB-CG2 3.69Å; A47-N68 PolarHBondContact N-O 3.16Å; A47-L69 HydrophobicContact CB-CD1 4.23Å; A47-T70 PolarHBondContact O-N 3.34Å; A47-T70 PolarHBondContact O-OG1 3.34Å; A47-T71 PolarHBondContact O-N 3.48Å
48A98.8Very high97.2Very high0 Ų030.7 Ų30.70%016%0.159CC..EExtended strand (participates in β ladder)trans-121.7142.3167.400000111.2L39 T71 L73 V119L39-A48 HydrophobicContact CB-CB 4.36Å; L39-A48 HydrophobicContact CD2-CB 4.29Å; L39-A48 PolarHBondContact N-O 2.82Å; L39-A48 PolarHBondContact O-N 3.03Å; A48-T71 CarbonylContact C-O 3.58Å; A48-T71 WeakPolarHBondContact CA-O 3.37Å; A48-T71 HydrophobicContact CB-CG2 4.36Å; A48-L73 HydrophobicContact CB-CD1 4.39Å; A48-L73 HydrophobicContact CB-CG 4.41Å; A48-V119 HydrophobicContact CB-CG1 4.01Å; A48-V119 HydrophobicContact CB-CG2 3.84Å
49A98.8Very high97.1Very high0 Ų031.6 Ų31.60%016%0.164CC..EExtended strand (participates in β ladder)trans-100.4128.3172.400000108.4Y37 P52 M58 L69 T71 I72 L73Y37-A49 CarbonylContact O-C 3.54Å; Y37-A49 WeakPolarHBondContact O-CA 3.39Å; A49-P52 HydrophobicContact CB-CB 4.1Å; A49-P52 HydrophobicContact CB-CG 4.21Å; A49-M58 HydrophobicContact CB-CE 3.89Å; A49-M58 HydrophobicContact CB-CG 3.9Å; A49-M58 HydrophobicContact CB-SD 3.78Å; A49-L69 HydrophobicContact CB-CD1 3.74Å; A49-L69 HydrophobicContact CB-CD2 4.17Å; A49-T71 PolarHBondContact N-O 2.86Å; A49-I72 HydrophobicContact CB-CG1 4.32Å; A49-I72 CarbonylContact O-C 3.56Å; A49-I72 WeakPolarHBondContact O-CA 3.44Å; A49-L73 PolarHBondContact O-N 3.07Å
50I98.9Very high97.1Very high1 Ų137.5 Ų37.51%0.00519%0.191CC..EExtended strand (participates in β ladder)trans-105.9123.1179.3-58.377000107.4M36 Y37 L39 L73 T75 F151M36-I50 WeakPolarHBondContact CA-O 3.34Å; M36-I50 WeakPolarHBondContact CB-O 3.49Å; Y37-I50 HydrophobicContact CD2-CB 4.26Å; Y37-I50 HydrophobicContact CD2-CG2 4.25Å; Y37-I50 PolarHBondContact N-O 3Å; Y37-I50 WeakPolarHBondContact O-CD1 3.41Å; Y37-I50 PolarHBondContact O-N 3.28Å; L39-I50 HydrophobicContact CB-CD1 3.59Å; I50-L73 WeakPolarHBondContact CA-O 3.19Å; I50-L73 HydrophobicContact CG1-CB 4.4Å; I50-T75 HydrophobicContact CG2-CG2 4.41Å; I50-F151 HydrophobicContact CB-CD1 4.22Å; I50-F151 HydrophobicContact CB-CG 4.48Å; I50-F151 HydrophobicContact CD1-CD1 4.36Å; I50-F151 HydrophobicContact CD1-CD2 4.43Å; I50-F151 HydrophobicContact CD1-CE1 3.94Å; I50-F151 HydrophobicContact CD1-CE2 4.01Å; I50-F151 HydrophobicContact CD1-CZ 3.74Å; I50-F151 HydrophobicContact CG1-CD1 3.86Å; I50-F151 HydrophobicContact CG1-CD2 3.98Å; I50-F151 HydrophobicContact CG1-CE1 3.96Å; I50-F151 HydrophobicContact CG1-CE2 4.07Å; I50-F151 HydrophobicContact CG1-CG 3.86Å; I50-F151 HydrophobicContact CG1-CZ 4.06Å; I50-F151 HydrophobicContact CG2-CB 4.01Å; I50-F151 HydrophobicContact CG2-CD1 4.02Å; I50-F151 HydrophobicContact CG2-CG 4.06Å
51D98.6Very high97.1Very high4 Ų438.8 Ų38.82%0.02120%0.197CC..SBendtrans46.656.7-180-62.8-18.4000114.4M36 V53 L73 T74 T75 H81M36-D51 WeakPolarHBondContact CB-O 3.26Å; D51-V53 VanDerWaalsContact C-N 3.26Å; D51-V53 PolarHBondContact O-N 3.39Å; D51-L73 PolarHBondContact N-O 3.46Å; D51-L73 VanDerWaalsContact N-O 3.09Å; D51-T74 VanDerWaalsContact OD1-CA 3.26Å; D51-T74 WeakPolarHBondContact OD1-CA 3.44Å; D51-T75 PolarHBondContact OD1-N 3.24Å; D51-T75 PolarHBondContact OD1-OG1 3.36Å; D51-T75 VanDerWaalsContact OD2-CG2 3.28Å; D51-T75 WeakPolarHBondContact OD2-CG2 3.43Å; D51-T75 PolarHBondContact OD2-OG1 3.39Å; D51-H81 CarbonylContact C-O 3.48Å; D51-H81 WeakPolarHBondContact CA-O 3.28Å; D51-H81 HydrophobicContact CB-CB 3.96Å; D51-H81 IonicContact OD2-CE1 3.61Å; D51-H81 IonicContact OD2-CG 3.24Å; D51-H81 IonicContact OD2-ND1 3.11Å; D51-H81 PolarHBondContact OD2-ND1 3.42Å
52P97.4Very high97.1Very high0 Ų039.3 Ų39.30%020%0.201CC..  trans-78.563.8-171.235.1-38.2000113.6A49 D54 M58 I72 G84 M88A49-P52 HydrophobicContact CB-CB 4.1Å; A49-P52 HydrophobicContact CB-CG 4.21Å; P52-D54 VanDerWaalsContact C-N 3.32Å; P52-D54 PolarHBondContact O-N 3.23Å; P52-M58 HydrophobicContact CB-CB 4.2Å; P52-M58 HydrophobicContact CB-CE 3.95Å; P52-M58 HydrophobicContact CB-CG 3.96Å; P52-I72 HydrophobicContact CG-CG2 3.71Å; P52-G84 WeakPolarHBondContact O-CA 3.3Å; P52-M88 HydrophobicContact CB-CE 4.37Å; P52-M88 HydrophobicContact CB-CG 3.98Å; P52-M88 HydrophobicContact CB-SD 4.28Å; P52-M88 HydrophobicContact CG-CG 3.8Å
53V95.4Very high97.3Very high17 Ų1745.1 Ų45.110%0.10322%0.221CC..SBendtrans-60.4-38.6-178.768.40000113A30 L31 D51 S55 Y79 D80A30-V53 HydrophobicContact CB-CG1 3.57Å; L31-V53 HydrophobicContact CD1-CG1 4.25Å; L31-V53 HydrophobicContact CD1-CG2 4.18Å; L31-V53 HydrophobicContact CG-CG1 4.19Å; D51-V53 VanDerWaalsContact C-N 3.26Å; D51-V53 PolarHBondContact O-N 3.39Å; V53-S55 PolarHBondContact O-N 3.04Å; V53-Y79 WeakPolarHBondContact CG2-O 3.21Å; V53-D80 VanDerWaalsContact CB-O 3.25Å; V53-D80 WeakPolarHBondContact CB-O 3.36Å; V53-D80 WeakPolarHBondContact CG1-O 3.43Å
54D94.7Very high97.5Very high56 Ų5648.1 Ų48.130%0.29923%0.227SC..SBendtrans-93.886.9170.3-173.8-18000110.1A30 M36 P52 H56 K57 M58A30-D54 HydrophobicContact CB-CB 4.04Å; M36-D54 HydrophobicContact CE-CB 4.26Å; M36-D54 HydrophobicContact SD-CB 4.19Å; P52-D54 VanDerWaalsContact C-N 3.32Å; P52-D54 PolarHBondContact O-N 3.23Å; D54-H56 VanDerWaalsContact C-N 3.32Å; D54-H56 PolarHBondContact O-N 2.69Å; D54-H56 PolarHBondContact OD1-N 3.49Å; D54-K57 HydrophobicContact CB-CB 4.13Å; D54-K57 PolarHBondContact O-N 2.95Å; D54-K57 WeakPolarHBondContact OD1-CB 3.49Å; D54-K57 PolarHBondContact OD1-N 2.85Å; D54-K57 VanDerWaalsContact OD1-N 3.07Å; D54-K57 WeakPolarHBondContact OD2-CB 3.15Å; D54-M58 PolarHBondContact O-N 3.17Å
55S95.9Very high97.5Very high4 Ų448.7 Ų48.73%0.02822%0.224CC..Hα-helixtrans-63.5-35.2-174-45.50000113.3V53 V59 G84 M88V53-S55 PolarHBondContact O-N 3.04Å; S55-V59 VanDerWaalsContact O-CG2 3.28Å; S55-V59 WeakPolarHBondContact O-CG2 3.46Å; S55-V59 PolarHBondContact O-N 3.43Å; S55-G84 WeakPolarHBondContact OG-CA 3.35Å; S55-G84 PolarHBondContact OG-O 3.3Å; S55-M88 VanDerWaalsContact CA-SD 3.57Å; S55-M88 VanDerWaalsContact CB-SD 3.55Å
56H96.5Very high97.6Very high123 Ų12346.1 Ų46.157%0.56923%0.23SC*.Hα-helixtrans-69.3-45.6-179.5-77-65.2000111.2D54 M58 V59 E60D54-H56 VanDerWaalsContact C-N 3.32Å; D54-H56 PolarHBondContact O-N 2.69Å; D54-H56 PolarHBondContact OD1-N 3.49Å; H56-M58 VanDerWaalsContact C-N 3.32Å; H56-M58 PolarHBondContact O-N 2.68Å; H56-V59 PolarHBondContact O-N 2.99Å; H56-E60 PolarHBondContact O-N 2.99Å
57K97.7Very high97.5Very high74 Ų7444 Ų4432%0.32222%0.221SC..Hα-helixtrans-65.2-36.3176.8-171.1176.7-169.6172.70112.1I28 R29 M36 D54 E60 E61I28-K57 HydrophobicContact CG2-CD 3.88Å; I28-K57 HydrophobicContact CG2-CG 3.98Å; R29-K57 WeakPolarHBondContact O-CE 3.34Å; R29-K57 PolarHBondContact O-NZ 3.35Å; M36-K57 HydrophobicContact CE-CB 3.82Å; M36-K57 HydrophobicContact CE-CD 4.02Å; M36-K57 HydrophobicContact CE-CG 3.84Å; D54-K57 HydrophobicContact CB-CB 4.13Å; D54-K57 PolarHBondContact O-N 2.95Å; D54-K57 WeakPolarHBondContact OD1-CB 3.49Å; D54-K57 PolarHBondContact OD1-N 2.85Å; D54-K57 VanDerWaalsContact OD1-N 3.07Å; D54-K57 WeakPolarHBondContact OD2-CB 3.15Å; K57-E60 PolarHBondContact O-N 3.32Å; K57-E61 PolarHBondContact O-N 3.33Å
58M98.3Very high97.5Very high0 Ų048.6 Ų48.60%025%0.245CC..Hα-helixtrans-62.1-46.9172.9-176.458.272.600111.4I28 M36 L38 A49 P52 D54 H56 E60 E61 V62 M88I28-M58 HydrophobicContact CD1-CE 3.9Å; I28-M58 HydrophobicContact CD1-SD 3.91Å; M36-M58 HydrophobicContact CB-CE 3.99Å; M36-M58 HydrophobicContact CE-CB 4.13Å; M36-M58 HydrophobicContact CE-CE 4.23Å; M36-M58 HydrophobicContact CG-CE 3.72Å; M36-M58 HydrophobicContact SD-CB 4.32Å; M36-M58 HydrophobicContact SD-CE 3.78Å; L38-M58 HydrophobicContact CB-SD 4.27Å; L38-M58 HydrophobicContact CD1-SD 4.23Å; A49-M58 HydrophobicContact CB-CE 3.89Å; A49-M58 HydrophobicContact CB-CG 3.9Å; A49-M58 HydrophobicContact CB-SD 3.78Å; P52-M58 HydrophobicContact CB-CB 4.2Å; P52-M58 HydrophobicContact CB-CE 3.95Å; P52-M58 HydrophobicContact CB-CG 3.96Å; D54-M58 PolarHBondContact O-N 3.17Å; H56-M58 VanDerWaalsContact C-N 3.32Å; H56-M58 PolarHBondContact O-N 2.68Å; M58-E60 VanDerWaalsContact C-N 3.31Å; M58-E60 PolarHBondContact O-N 2.9Å; M58-E61 PolarHBondContact O-N 2.85Å; M58-V62 VanDerWaalsContact O-CG2 3.28Å; M58-V62 WeakPolarHBondContact O-CG2 3.26Å; M58-V62 PolarHBondContact O-N 3.06Å; M58-V62 HydrophobicContact SD-CG2 4.49Å; M58-M88 HydrophobicContact CB-CE 4.35Å; M58-M88 HydrophobicContact CB-SD 4.16Å; M58-M88 HydrophobicContact CG-CE 3.78Å; M58-M88 HydrophobicContact CG-SD 4.24Å
59V98Very high97.5Very high19 Ų1948.8 Ų48.812%0.11525%0.247CC..Hα-helixtrans-62.6-37.5177.2169.90000111.9S55 H56 K63 M88 L91 I92S55-V59 VanDerWaalsContact O-CG2 3.28Å; S55-V59 WeakPolarHBondContact O-CG2 3.46Å; S55-V59 PolarHBondContact O-N 3.43Å; H56-V59 PolarHBondContact O-N 2.99Å; V59-K63 HydrophobicContact CG1-CD 4.24Å; V59-K63 WeakPolarHBondContact O-CG 3.17Å; V59-K63 PolarHBondContact O-N 2.94Å; V59-M88 HydrophobicContact CG2-SD 4.24Å; V59-L91 HydrophobicContact CG2-CB 4.08Å; V59-L91 HydrophobicContact CG2-CD1 3.9Å; V59-I92 HydrophobicContact CG2-CD1 3.94Å; V59-I92 HydrophobicContact CG2-CG1 4.34Å
60E97.9Very high97.5Very high123 Ų12350.1 Ų50.158%0.57526%0.255SS*.Hα-helixtrans-61.8-48.3174.4-173.2-176.9169.600111.7H56 K57 M58 V62 K63 K64H56-E60 PolarHBondContact O-N 2.99Å; K57-E60 PolarHBondContact O-N 3.32Å; M58-E60 VanDerWaalsContact C-N 3.31Å; M58-E60 PolarHBondContact O-N 2.9Å; E60-V62 PolarHBondContact O-N 2.98Å; E60-K63 PolarHBondContact O-N 2.89Å; E60-K64 VanDerWaalsContact O-CB 3.31Å; E60-K64 WeakPolarHBondContact O-CB 3.26Å; E60-K64 PolarHBondContact O-N 3.25Å
61E98Very high97.5Very high32 Ų3250.6 Ų50.615%0.1526%0.257CS..Hα-helixtrans-65.5-38.3178.5-76.3-63.9144.600112.1I28 K57 M58 K63 K64 K65I28-E61 HydrophobicContact CD1-CB 3.75Å; I28-E61 HydrophobicContact CD1-CG 3.8Å; I28-E61 HydrophobicContact CG1-CG 4.14Å; I28-E61 HydrophobicContact CG2-CG 4.41Å; K57-E61 PolarHBondContact O-N 3.33Å; M58-E61 PolarHBondContact O-N 2.85Å; E61-K63 PolarHBondContact O-N 3.13Å; E61-K64 PolarHBondContact O-N 3.43Å; E61-K64 IonicContact OE1-NZ 2.73Å; E61-K64 PolarHBondContact OE1-NZ 3.3Å; E61-K64 IonicContact OE2-NZ 2.85Å; E61-K65 WeakPolarHBondContact O-CB 2.95Å; E61-K65 VanDerWaalsContact O-CG 3.28Å; E61-K65 WeakPolarHBondContact O-CG 3.35Å; E61-K65 PolarHBondContact O-N 2.88Å
62V98.2Very high97.5Very high12 Ų1250.4 Ų50.47%0.07326%0.256CS..Hα-helixtrans-57.6-47.5172168.40000111.2L38 M58 E60 K65 G66 V67 L69L38-V62 HydrophobicContact CD1-CG2 3.72Å; L38-V62 HydrophobicContact CD2-CG2 4.3Å; M58-V62 VanDerWaalsContact O-CG2 3.28Å; M58-V62 WeakPolarHBondContact O-CG2 3.26Å; M58-V62 PolarHBondContact O-N 3.06Å; M58-V62 HydrophobicContact SD-CG2 4.49Å; E60-V62 PolarHBondContact O-N 2.98Å; V62-K65 PolarHBondContact O-N 3.02Å; V62-G66 PolarHBondContact O-N 3.49Å; V62-V67 HydrophobicContact CG1-CG2 4.21Å; V62-V67 WeakPolarHBondContact CG1-O 3.4Å; V62-V67 PolarHBondContact O-N 3.35Å; V62-L69 HydrophobicContact CG1-CB 4.06Å; V62-L69 HydrophobicContact CG2-CB 4.14Å; V62-L69 HydrophobicContact CG2-CD1 4.23Å; V62-L69 HydrophobicContact CG2-CD2 4.29Å; V62-L69 HydrophobicContact CG2-CG 4.46Å
63K97.8Very high97.5Very high159 Ų15950.4 Ų50.469%0.69126%0.256SS*.Hα-helixtrans-63.6-45.8177.7-74.5173.1-178.8175.90111.8V59 E60 E61 K65 G66V59-K63 HydrophobicContact CG1-CD 4.24Å; V59-K63 WeakPolarHBondContact O-CG 3.17Å; V59-K63 PolarHBondContact O-N 2.94Å; E60-K63 PolarHBondContact O-N 2.89Å; E61-K63 PolarHBondContact O-N 3.13Å; K63-K65 VanDerWaalsContact C-N 3.28Å; K63-K65 PolarHBondContact O-N 2.79Å; K63-G66 PolarHBondContact O-N 3.41Å
64K97.8Very high97.7Very high145 Ų14549.6 Ų49.663%0.6325%0.252SS*.Hα-helixtrans-61.2-35179.4179.9179.3170.8-171.20112.5E60 E61E60-K64 VanDerWaalsContact O-CB 3.31Å; E60-K64 WeakPolarHBondContact O-CB 3.26Å; E60-K64 PolarHBondContact O-N 3.25Å; E61-K64 PolarHBondContact O-N 3.43Å; E61-K64 IonicContact OE1-NZ 2.73Å; E61-K64 PolarHBondContact OE1-NZ 3.3Å; E61-K64 IonicContact OE2-NZ 2.85Å
65K96.8Very high97.9Very high77 Ų7746.9 Ų46.934%0.33524%0.237SC..Hα-helixtrans-82.5-16175.2-63.6-62.5179.8179.40113.7Y26 L38 E61 V62 K63 V67Y26-K65 HydrophobicContact CE1-CD 4.27Å; Y26-K65 HydrophobicContact CE2-CD 4.21Å; L38-K65 HydrophobicContact CD2-CB 4.37Å; L38-K65 HydrophobicContact CD2-CG 3.96Å; E61-K65 WeakPolarHBondContact O-CB 2.95Å; E61-K65 VanDerWaalsContact O-CG 3.28Å; E61-K65 WeakPolarHBondContact O-CG 3.35Å; E61-K65 PolarHBondContact O-N 2.88Å; V62-K65 PolarHBondContact O-N 3.02Å; K63-K65 VanDerWaalsContact C-N 3.28Å; K63-K65 PolarHBondContact O-N 2.79Å; K65-V67 HydrophobicContact CB-CG1 4.11Å; K65-V67 HydrophobicContact CB-CG2 4.11Å
66G96.9Very high98Very high59 Ų5946.8 Ų46.861%0.60824%0.236SC*.THydrogen-bonded Turntrans63.940.6-179.300000112.8V62 K63V62-G66 PolarHBondContact O-N 3.49Å; K63-G66 PolarHBondContact O-N 3.41Å
67V97.8Very high97.6Very high18 Ų1842.9 Ų42.911%0.10922%0.218CC..  trans-111157.5-178-640000111.4L38 V40 A47 V62 K65L38-V67 HydrophobicContact CD2-CG2 4.27Å; V40-V67 HydrophobicContact CG1-CG1 3.64Å; V40-V67 HydrophobicContact CG2-CG1 4.08Å; V40-V67 HydrophobicContact CG2-CG2 4.32Å; A47-V67 HydrophobicContact CB-CB 4.04Å; A47-V67 HydrophobicContact CB-CG2 3.69Å; V62-V67 HydrophobicContact CG1-CG2 4.21Å; V62-V67 WeakPolarHBondContact CG1-O 3.4Å; V62-V67 PolarHBondContact O-N 3.35Å; K65-V67 HydrophobicContact CB-CG1 4.11Å; K65-V67 HydrophobicContact CB-CG2 4.11Å
68N97.9Very high97.2Very high97 Ų9741.3 Ų41.352%0.51921%0.212SC..EExtended strand (participates in β ladder)trans-93.7106.3176.4-177.533.4000110.2K45 E46 A47 T70K45-N68 PolarHBondContact O-N 3.24Å; E46-N68 CarbonylContact C-O 3.57Å; E46-N68 WeakPolarHBondContact CA-O 3.11Å; A47-N68 PolarHBondContact N-O 3.16Å; N68-T70 VanDerWaalsContact ND2-CG2 3.34Å; N68-T70 WeakPolarHBondContact ND2-CG2 3.33Å; N68-T70 PolarHBondContact O-N 3.34Å
69L98.6Very high96.7Very high5 Ų548.9 Ų48.93%0.02624%0.242CC..EExtended strand (participates in β ladder)trans-76.4107177.1-172.575.6000110.4L38 A47 A49 V62 M88 I92L38-L69 HydrophobicContact CD1-CD1 4.12Å; A47-L69 HydrophobicContact CB-CD1 4.23Å; A49-L69 HydrophobicContact CB-CD1 3.74Å; A49-L69 HydrophobicContact CB-CD2 4.17Å; V62-L69 HydrophobicContact CG1-CB 4.06Å; V62-L69 HydrophobicContact CG2-CB 4.14Å; V62-L69 HydrophobicContact CG2-CD1 4.23Å; V62-L69 HydrophobicContact CG2-CD2 4.29Å; V62-L69 HydrophobicContact CG2-CG 4.46Å; L69-M88 HydrophobicContact CD2-CE 3.43Å; L69-M88 VanDerWaalsContact CD2-CE 3.43Å; L69-I92 HydrophobicContact CB-CD1 4.07Å; L69-I92 HydrophobicContact CD2-CD1 3.39Å; L69-I92 HydrophobicContact CG-CD1 4.32Å
70T98.1Very high96.2Very high27 Ų2749.9 Ų49.917%0.16625%0.246CC..EExtended strand (participates in β ladder)trans-104.2-24.2-17859.40000113.1E46 A47 N68 A95 T96E46-T70 HydrophobicContact CB-CG2 4.41Å; E46-T70 HydrophobicContact CG-CG2 4.06Å; A47-T70 PolarHBondContact O-N 3.34Å; A47-T70 PolarHBondContact O-OG1 3.34Å; N68-T70 VanDerWaalsContact ND2-CG2 3.34Å; N68-T70 WeakPolarHBondContact ND2-CG2 3.33Å; N68-T70 PolarHBondContact O-N 3.34Å; T70-A95 VanDerWaalsContact O-CA 3.3Å; T70-A95 WeakPolarHBondContact O-CA 3.37Å; T70-T96 PolarHBondContact O-N 3.16Å
71T98.7Very high96Very high11 Ų1144.1 Ų44.17%0.06722%0.219CC..EExtended strand (participates in β ladder)trans-134.2142.1-169.5-530000111.1A47 A48 A49 L73 I98 V119A47-T71 PolarHBondContact O-N 3.48Å; A48-T71 CarbonylContact C-O 3.58Å; A48-T71 WeakPolarHBondContact CA-O 3.37Å; A48-T71 HydrophobicContact CB-CG2 4.36Å; A49-T71 PolarHBondContact N-O 2.86Å; T71-L73 HydrophobicContact CG2-CD2 3.58Å; T71-L73 HydrophobicContact CG2-CG 4Å; T71-I98 HydrophobicContact CG2-CD1 3.82Å; T71-I98 HydrophobicContact CG2-CG1 4.28Å; T71-V119 HydrophobicContact CG2-CG2 4.35Å
72I98.8Very high95.8Very high0 Ų042.6 Ų42.60%021%0.212CC..EExtended strand (participates in β ladder)trans-120.9120.1168.1-64.6161.4000106.6A49 P52 M88 A95 T96 I97 I98A49-I72 HydrophobicContact CB-CG1 4.32Å; A49-I72 CarbonylContact O-C 3.56Å; A49-I72 WeakPolarHBondContact O-CA 3.44Å; P52-I72 HydrophobicContact CG-CG2 3.71Å; I72-M88 HydrophobicContact CD1-CB 3.64Å; I72-M88 HydrophobicContact CD1-CE 4.17Å; I72-M88 HydrophobicContact CD1-CG 4.39Å; I72-M88 HydrophobicContact CG1-CE 4.49Å; I72-A95 HydrophobicContact CD1-CB 3.96Å; I72-A95 HydrophobicContact CG1-CB 4.26Å; I72-T96 PolarHBondContact N-O 2.87Å; I72-I97 HydrophobicContact CB-CG1 3.96Å; I72-I97 HydrophobicContact CD1-CD1 4.39Å; I72-I97 HydrophobicContact CD1-CG1 3.8Å; I72-I97 HydrophobicContact CG1-CG1 4.47Å; I72-I97 HydrophobicContact CG2-CG1 4.27Å; I72-I97 HydrophobicContact CG2-CG2 4.5Å; I72-I97 WeakPolarHBondContact O-CA 3.39Å; I72-I98 PolarHBondContact O-N 3.4Å
73L98.9Very high95.3Very high0 Ų043.2 Ų43.20%022%0.221CC..EExtended strand (participates in β ladder)trans-105.1119.5178.5-60-179.3000108A48 A49 I50 D51 T71 I98 L117 V124 Y139A48-L73 HydrophobicContact CB-CD1 4.39Å; A48-L73 HydrophobicContact CB-CG 4.41Å; A49-L73 PolarHBondContact O-N 3.07Å; I50-L73 WeakPolarHBondContact CA-O 3.19Å; I50-L73 HydrophobicContact CG1-CB 4.4Å; D51-L73 PolarHBondContact N-O 3.46Å; D51-L73 VanDerWaalsContact N-O 3.09Å; T71-L73 HydrophobicContact CG2-CD2 3.58Å; T71-L73 HydrophobicContact CG2-CG 4Å; L73-I98 HydrophobicContact CD2-CB 3.93Å; L73-I98 HydrophobicContact CD2-CD1 4.23Å; L73-I98 HydrophobicContact CD2-CG1 4.41Å; L73-I98 HydrophobicContact CD2-CG2 4.44Å; L73-L117 HydrophobicContact CD2-CD1 4.31Å; L73-L117 HydrophobicContact CD2-CD2 4.44Å; L73-V124 HydrophobicContact CD1-CG1 4.21Å; L73-Y139 HydrophobicContact CB-CD2 3.93Å; L73-Y139 HydrophobicContact CB-CE1 4.33Å; L73-Y139 HydrophobicContact CB-CE2 3.72Å; L73-Y139 HydrophobicContact CB-CG 4.32Å; L73-Y139 HydrophobicContact CD1-CD1 4.09Å; L73-Y139 HydrophobicContact CD1-CD2 4.39Å; L73-Y139 HydrophobicContact CD1-CG 4Å; L73-Y139 HydrophobicContact CD2-CD1 4.28Å; L73-Y139 HydrophobicContact CD2-CE1 3.97Å
74T98.8Very high94.8Very high0 Ų035.8 Ų35.80%019%0.189CC..EExtended strand (participates in β ladder)trans-114.3120.5-179.3-57.30000110.2D51 H76 A82 N85 I98 V104 Y139D51-T74 VanDerWaalsContact OD1-CA 3.26Å; D51-T74 WeakPolarHBondContact OD1-CA 3.44Å; T74-H76 VanDerWaalsContact CG2-O 3.27Å; T74-H76 WeakPolarHBondContact CG2-O 3.37Å; T74-A82 HydrophobicContact CG2-CB 3.65Å; T74-N85 PolarHBondContact OG1-ND2 3.44Å; T74-N85 PolarHBondContact OG1-OD1 2.87Å; T74-I98 PolarHBondContact N-O 2.95Å; T74-V104 HydrophobicContact CG2-CG1 3.73Å; T74-V104 HydrophobicContact CG2-CG2 4.12Å; T74-Y139 PolarHBondContact O-OH 3.48Å; T74-Y139 VanDerWaalsContact O-OH 3.11Å
75T98.6Very high94.7Very high0 Ų028.9 Ų28.90%016%0.159CC..  trans-69.9-40.8-173.259.70000112.2I50 D51 H136 I137 Y139I50-T75 HydrophobicContact CG2-CG2 4.41Å; D51-T75 PolarHBondContact OD1-N 3.24Å; D51-T75 PolarHBondContact OD1-OG1 3.36Å; D51-T75 VanDerWaalsContact OD2-CG2 3.28Å; D51-T75 WeakPolarHBondContact OD2-CG2 3.43Å; D51-T75 PolarHBondContact OD2-OG1 3.39Å; T75-H136 WeakPolarHBondContact O-CA 3.39Å; T75-I137 WeakPolarHBondContact CA-O 3.46Å; T75-I137 PolarHBondContact O-N 3.3Å; T75-Y139 HydrophobicContact CG2-CD2 4.29Å; T75-Y139 HydrophobicContact CG2-CE2 4.27Å
76H97.6Very high94.4Very high1 Ų128.7 Ų28.71%0.00517%0.165CC..  trans-161.2178.3178.766.8-69.5000112.8T74 H78 H81 H132 T133 H136T74-H76 VanDerWaalsContact CG2-O 3.27Å; T74-H76 WeakPolarHBondContact CG2-O 3.37Å; H76-H78 AromaticContact CD2-CE1 3.99Å; H76-H78 AromaticContact CD2-CG 3.41Å; H76-H78 VanDerWaalsContact CD2-CG 3.41Å; H76-H78 AromaticContact CD2-ND1 3.22Å; H76-H78 PolarHBondContact CD2-ND1 3.01Å; H76-H78 WeakPolarHBondContact NE2-CB 3.33Å; H76-H78 AromaticContact NE2-CG 3.43Å; H76-H78 AromaticContact NE2-ND1 3.04Å; H76-H78 PolarHBondContact NE2-ND1 3.05Å; H76-H81 AromaticContact CE1-CD2 3.13Å; H76-H81 PolarHBondContact CE1-CD2 3Å; H76-H81 AromaticContact CE1-CE1 3.68Å; H76-H81 AromaticContact CE1-CG 3.31Å; H76-H81 AromaticContact CE1-ND1 3.64Å; H76-H81 AromaticContact CE1-NE2 3.39Å; H76-H81 PolarHBondContact CE1-NE2 2.93Å; H76-H81 AromaticContact ND1-CG 3.9Å; H76-H81 AromaticContact NE2-CD2 3.49Å; H76-H81 PolarHBondContact NE2-CD2 3.01Å; H76-H81 AromaticContact NE2-CG 3.99Å; H76-H81 AromaticContact NE2-NE2 3.93Å; H76-H132 AromaticContact CD2-CD2 3.8Å; H76-H132 AromaticContact CD2-NE2 3.77Å; H76-H132 AromaticContact NE2-CD2 3.76Å; H76-H132 AromaticContact NE2-NE2 3.38Å; H76-H132 PolarHBondContact NE2-NE2 3.43Å; H76-T133 HydrophobicContact CB-CG2 4.24Å; H76-T133 WeakPolarHBondContact CB-OG1 3.2Å; H76-H136 HydrophobicContact CB-CB 4.31Å; H76-H136 AromaticContact CG-CD2 3.71Å; H76-H136 AromaticContact ND1-CD2 3.7Å; H76-H136 AromaticContact ND1-NE2 3.76Å
77H89.5Confident94.2Very high42 Ų4229.3 Ų29.319%0.19415%0.154CC..SBendtrans-88.4-1.2-166.876.4-81.4000115.9R103 V104 E166H77-R103 HydrophobicContact CB-CB 3.82Å; H77-R103 PolarHBondContact CE1-NH1 3.29Å; H77-V104 HydrophobicContact CB-CG2 3.9Å; H77-E166 IonicContact CE1-OE1 3.14Å; H77-E166 PolarHBondContact CE1-OE1 3.01Å; H77-E166 VanDerWaalsContact CE1-OE1 3.25Å; H77-E166 IonicContact NE2-OE1 3.93Å
78H89Confident94.2Very high40 Ų4028.5 Ų28.519%0.18515%0.149CC..  trans-63.5147.2178.4-65.4154.7000111H76 D80 H81 A82 H132 T133 F165H76-H78 AromaticContact CD2-CE1 3.99Å; H76-H78 AromaticContact CD2-CG 3.41Å; H76-H78 VanDerWaalsContact CD2-CG 3.41Å; H76-H78 AromaticContact CD2-ND1 3.22Å; H76-H78 PolarHBondContact CD2-ND1 3.01Å; H76-H78 WeakPolarHBondContact NE2-CB 3.33Å; H76-H78 AromaticContact NE2-CG 3.43Å; H76-H78 AromaticContact NE2-ND1 3.04Å; H76-H78 PolarHBondContact NE2-ND1 3.05Å; H78-D80 VanDerWaalsContact C-N 3.29Å; H78-D80 WeakPolarHBondContact CB-OD1 3.35Å; H78-D80 PolarHBondContact O-N 3.47Å; H78-H81 PolarHBondContact O-N 3.08Å; H78-H81 VanDerWaalsContact O-N 3.13Å; H78-A82 PolarHBondContact O-N 3.44Å; H78-H132 AromaticContact CE1-CD2 3.86Å; H78-H132 AromaticContact CE1-CE1 3.56Å; H78-H132 AromaticContact CE1-NE2 3.07Å; H78-H132 PolarHBondContact CE1-NE2 3.36Å; H78-H132 AromaticContact ND1-CD2 3.94Å; H78-H132 AromaticContact ND1-CE1 3.75Å; H78-H132 AromaticContact ND1-NE2 2.99Å; H78-H132 PolarHBondContact ND1-NE2 3.21Å; H78-T133 VanDerWaalsContact CE1-CG2 3.47Å; H78-T133 WeakPolarHBondContact CE1-CG2 3.26Å; H78-T133 WeakPolarHBondContact NE2-CG2 3.04Å; H78-F165 AromaticContact CE1-CD2 3.9Å
79Y87.7Confident94.1Very high160 Ų16026.5 Ų26.563%0.62714%0.136SC*.Hα-helixtrans-63.2-36.4-168.9171.8-99.5000112.7V53 H81 G83V53-Y79 WeakPolarHBondContact CG2-O 3.21Å; Y79-H81 PolarHBondContact O-N 3.03Å; Y79-G83 WeakPolarHBondContact O-CA 3.37Å; Y79-G83 PolarHBondContact O-N 2.89Å
80D87.2Confident93.9Very high40 Ų4030.4 Ų30.421%0.21416%0.163CC..Hα-helixtrans-71.7-5179.860-43.1000113.9L31 N34 V53 H78 H193L31-D80 HydrophobicContact CD1-CB 3.7Å; N34-D80 WeakPolarHBondContact ND2-CB 3.07Å; N34-D80 PolarHBondContact ND2-O 3.16Å; N34-D80 PolarHBondContact ND2-OD2 3.34Å; V53-D80 VanDerWaalsContact CB-O 3.25Å; V53-D80 WeakPolarHBondContact CB-O 3.36Å; V53-D80 WeakPolarHBondContact CG1-O 3.43Å; H78-D80 VanDerWaalsContact C-N 3.29Å; H78-D80 WeakPolarHBondContact CB-OD1 3.35Å; H78-D80 PolarHBondContact O-N 3.47Å; D80-H193 IonicContact OD2-CE1 3.3Å; D80-H193 PolarHBondContact OD2-CE1 3.14Å; D80-H193 IonicContact OD2-NE2 3.46Å; D80-H193 PolarHBondContact OD2-NE2 3.39Å
81H94.3Very high93.9Very high1 Ų132.5 Ų32.51%0.00517%0.173CC..Hα-helixtrans-113.7-50.8170.2-64.9-96.5000112.1D51 H76 H78 Y79 D154 H193D51-H81 CarbonylContact C-O 3.48Å; D51-H81 WeakPolarHBondContact CA-O 3.28Å; D51-H81 HydrophobicContact CB-CB 3.96Å; D51-H81 IonicContact OD2-CE1 3.61Å; D51-H81 IonicContact OD2-CG 3.24Å; D51-H81 IonicContact OD2-ND1 3.11Å; D51-H81 PolarHBondContact OD2-ND1 3.42Å; H76-H81 AromaticContact CE1-CD2 3.13Å; H76-H81 PolarHBondContact CE1-CD2 3Å; H76-H81 AromaticContact CE1-CE1 3.68Å; H76-H81 AromaticContact CE1-CG 3.31Å; H76-H81 AromaticContact CE1-ND1 3.64Å; H76-H81 AromaticContact CE1-NE2 3.39Å; H76-H81 PolarHBondContact CE1-NE2 2.93Å; H76-H81 AromaticContact ND1-CG 3.9Å; H76-H81 AromaticContact NE2-CD2 3.49Å; H76-H81 PolarHBondContact NE2-CD2 3.01Å; H76-H81 AromaticContact NE2-CG 3.99Å; H76-H81 AromaticContact NE2-NE2 3.93Å; H78-H81 PolarHBondContact O-N 3.08Å; H78-H81 VanDerWaalsContact O-N 3.13Å; Y79-H81 PolarHBondContact O-N 3.03Å; H81-D154 IonicContact CE1-OD1 2.69Å; H81-D154 PolarHBondContact CE1-OD1 3.07Å; H81-D154 IonicContact NE2-OD1 3.22Å; H81-D154 PolarHBondContact NE2-OD1 3.28Å; H81-D154 IonicContact NE2-OD2 2.96Å; H81-H193 AromaticContact CE1-NE2 3.93Å; H81-H193 AromaticContact NE2-CD2 3.85Å; H81-H193 AromaticContact NE2-NE2 3.26Å; H81-H193 PolarHBondContact NE2-NE2 2.93Å
82A93.3Very high93.8Very high0 Ų033.6 Ų33.60%018%0.178CC..Hα-helixtrans-95.5-9.8-171.600000114.1T74 H78 G84 N85 V104T74-A82 HydrophobicContact CG2-CB 3.65Å; H78-A82 PolarHBondContact O-N 3.44Å; A82-G84 PolarHBondContact O-N 3.21Å; A82-G84 VanDerWaalsContact O-N 3.16Å; A82-N85 VanDerWaalsContact O-CB 3.28Å; A82-N85 WeakPolarHBondContact O-CB 3.1Å; A82-N85 PolarHBondContact O-N 2.58Å; A82-V104 HydrophobicContact CB-CG1 4.25Å
83G86.5Confident93.5Very high26 Ų2638.1 Ų38.127%0.26821%0.207SC..THydrogen-bonded Turntrans-63.4-23.4-171.900000114.3Y79Y79-G83 WeakPolarHBondContact O-CA 3.37Å; Y79-G83 PolarHBondContact O-N 2.89Å
84G88.6Confident93.2Very high2 Ų241.3 Ų41.32%0.02124%0.241CC..THydrogen-bonded Turntrans-83.4-10.6176.100000114.7P52 S55 A82 T86 L87 M88P52-G84 WeakPolarHBondContact O-CA 3.3Å; S55-G84 WeakPolarHBondContact OG-CA 3.35Å; S55-G84 PolarHBondContact OG-O 3.3Å; A82-G84 PolarHBondContact O-N 3.21Å; A82-G84 VanDerWaalsContact O-N 3.16Å; G84-T86 PolarHBondContact O-N 2.91Å; G84-L87 PolarHBondContact O-N 2.91Å; G84-M88 WeakPolarHBondContact O-CB 3.46Å; G84-M88 WeakPolarHBondContact O-CG 3.27Å; G84-M88 PolarHBondContact O-N 3.38Å
85N94.9Very high93.1Very high0 Ų041.3 Ų41.30%024%0.241CC..Hα-helixtrans-59.4-44.6-170.1-78.53.6000114T74 A82 L87 M88 K89 I97 V104 P105T74-N85 PolarHBondContact OG1-ND2 3.44Å; T74-N85 PolarHBondContact OG1-OD1 2.87Å; A82-N85 VanDerWaalsContact O-CB 3.28Å; A82-N85 WeakPolarHBondContact O-CB 3.1Å; A82-N85 PolarHBondContact O-N 2.58Å; N85-L87 VanDerWaalsContact C-N 3.33Å; N85-L87 PolarHBondContact O-N 3.04Å; N85-M88 PolarHBondContact O-N 3.41Å; N85-K89 PolarHBondContact O-N 2.98Å; N85-I97 HydrophobicContact CB-CD1 4.09Å; N85-V104 VanDerWaalsContact ND2-CG1 3.27Å; N85-V104 WeakPolarHBondContact ND2-CG1 3.22Å; N85-P105 VanDerWaalsContact CB-O 3.22Å; N85-P105 WeakPolarHBondContact CB-O 3.28Å; N85-P105 PolarHBondContact ND2-O 3.26Å
86T90.9Very high93.1Very high74 Ų7444.1 Ų44.145%0.45426%0.258SS..Hα-helixtrans-64.3-38.4179.8-57.10000112.2G84 S90 S106G84-T86 PolarHBondContact O-N 2.91Å; T86-S90 PolarHBondContact O-N 2.85Å; T86-S90 PolarHBondContact O-OG 2.86Å; T86-S106 WeakPolarHBondContact CA-OG 3.48Å; T86-S106 PolarHBondContact OG1-OG 3.33Å
87L93.1Very high93.2Very high72 Ų7244 Ų4438%0.37726%0.258SS..Hα-helixtrans-71.9-42.9176.1178.757.2000110.9G84 N85 K89 S90 L91G84-L87 PolarHBondContact O-N 2.91Å; N85-L87 VanDerWaalsContact C-N 3.33Å; N85-L87 PolarHBondContact O-N 3.04Å; L87-K89 VanDerWaalsContact C-N 3.29Å; L87-K89 PolarHBondContact O-N 3.43Å; L87-S90 WeakPolarHBondContact O-CA 3.46Å; L87-S90 WeakPolarHBondContact O-CB 3.38Å; L87-S90 PolarHBondContact O-N 3.44Å; L87-L91 HydrophobicContact CD1-CD1 4.07Å; L87-L91 HydrophobicContact CD1-CD2 4.5Å; L87-L91 HydrophobicContact CD1-CG 4.02Å; L87-L91 HydrophobicContact CD2-CD1 4.49Å; L87-L91 HydrophobicContact CG-CD1 3.87Å; L87-L91 HydrophobicContact CG-CG 4.27Å; L87-L91 WeakPolarHBondContact O-CG 3.4Å; L87-L91 PolarHBondContact O-N 3.01Å
88M97.6Very high93.6Very high0 Ų042.3 Ų42.30%025%0.25CC..Hα-helixtrans-56.2-42.2173.4-76-61.7-68.200112.4P52 S55 M58 V59 L69 I72 G84 N85 S90 L91 I92P52-M88 HydrophobicContact CB-CE 4.37Å; P52-M88 HydrophobicContact CB-CG 3.98Å; P52-M88 HydrophobicContact CB-SD 4.28Å; P52-M88 HydrophobicContact CG-CG 3.8Å; S55-M88 VanDerWaalsContact CA-SD 3.57Å; S55-M88 VanDerWaalsContact CB-SD 3.55Å; M58-M88 HydrophobicContact CB-CE 4.35Å; M58-M88 HydrophobicContact CB-SD 4.16Å; M58-M88 HydrophobicContact CG-CE 3.78Å; M58-M88 HydrophobicContact CG-SD 4.24Å; V59-M88 HydrophobicContact CG2-SD 4.24Å; L69-M88 HydrophobicContact CD2-CE 3.43Å; L69-M88 VanDerWaalsContact CD2-CE 3.43Å; I72-M88 HydrophobicContact CD1-CB 3.64Å; I72-M88 HydrophobicContact CD1-CE 4.17Å; I72-M88 HydrophobicContact CD1-CG 4.39Å; I72-M88 HydrophobicContact CG1-CE 4.49Å; G84-M88 WeakPolarHBondContact O-CB 3.46Å; G84-M88 WeakPolarHBondContact O-CG 3.27Å; G84-M88 PolarHBondContact O-N 3.38Å; N85-M88 PolarHBondContact O-N 3.41Å; M88-S90 PolarHBondContact O-N 2.82Å; M88-L91 PolarHBondContact O-N 3.46Å; M88-I92 HydrophobicContact CE-CD1 4.2Å; M88-I92 PolarHBondContact O-N 2.91Å
89K94.6Very high94.1Very high56 Ų5640.4 Ų40.424%0.24324%0.241CC..Hα-helixtrans-61.1-34.8175.1-16668.4177.4-172.30112.4N85 L87 I92 P93 A95 I97 D108N85-K89 PolarHBondContact O-N 2.98Å; L87-K89 VanDerWaalsContact C-N 3.29Å; L87-K89 PolarHBondContact O-N 3.43Å; K89-I92 CarbonylContact O-C 3.26Å; K89-P93 VanDerWaalsContact O-CA 3.25Å; K89-P93 WeakPolarHBondContact O-CA 3.3Å; K89-A95 PolarHBondContact NZ-O 2.83Å; K89-I97 HydrophobicContact CB-CD1 4.02Å; K89-I97 HydrophobicContact CD-CD1 4.03Å; K89-I97 HydrophobicContact CG-CD1 4.46Å; K89-D108 IonicContact NZ-OD1 2.89Å; K89-D108 PolarHBondContact NZ-OD1 2.85Å; K89-D108 IonicContact NZ-OD2 2.69Å; K89-D108 PolarHBondContact NZ-OD2 3.5Å
90S96Very high94.6Very high86 Ų8633.4 Ų33.460%0.60122%0.217SC*.Hα-helixtrans-73.9-39.6177-55.60000112T86 L87 M88T86-S90 PolarHBondContact O-N 2.85Å; T86-S90 PolarHBondContact O-OG 2.86Å; L87-S90 WeakPolarHBondContact O-CA 3.46Å; L87-S90 WeakPolarHBondContact O-CB 3.38Å; L87-S90 PolarHBondContact O-N 3.44Å; M88-S90 PolarHBondContact O-N 2.82Å
91L97.2Very high94.9Very high71 Ų7132.3 Ų32.337%0.37221%0.211SC..Hα-helixtrans-76.2-33.6-179.1-66.4174.6000112.9V59 L87 M88V59-L91 HydrophobicContact CG2-CB 4.08Å; V59-L91 HydrophobicContact CG2-CD1 3.9Å; L87-L91 HydrophobicContact CD1-CD1 4.07Å; L87-L91 HydrophobicContact CD1-CD2 4.5Å; L87-L91 HydrophobicContact CD1-CG 4.02Å; L87-L91 HydrophobicContact CD2-CD1 4.49Å; L87-L91 HydrophobicContact CG-CD1 3.87Å; L87-L91 HydrophobicContact CG-CG 4.27Å; L87-L91 WeakPolarHBondContact O-CG 3.4Å; L87-L91 PolarHBondContact O-N 3.01Å; M88-L91 PolarHBondContact O-N 3.46Å
92I96.5Very high95Very high35 Ų3538.9 Ų38.918%0.17924%0.242CC..  trans-13476.8-179.1-54.1177.8000109V59 L69 M88 K89 G94 A95V59-I92 HydrophobicContact CG2-CD1 3.94Å; V59-I92 HydrophobicContact CG2-CG1 4.34Å; L69-I92 HydrophobicContact CB-CD1 4.07Å; L69-I92 HydrophobicContact CD2-CD1 3.39Å; L69-I92 HydrophobicContact CG-CD1 4.32Å; M88-I92 HydrophobicContact CE-CD1 4.2Å; M88-I92 PolarHBondContact O-N 2.91Å; K89-I92 CarbonylContact O-C 3.26Å; I92-G94 PolarHBondContact O-N 3.29Å; I92-G94 VanDerWaalsContact O-N 3.11Å; I92-A95 HydrophobicContact CB-CB 4.35Å; I92-A95 HydrophobicContact CG2-CB 3.86Å; I92-A95 WeakPolarHBondContact O-CB 3.39Å; I92-A95 PolarHBondContact O-N 3.39Å
93P91.8Very high95Very high94 Ų9443.4 Ų43.461%0.6126%0.259SS*.THydrogen-bonded Turntrans-60.7-24.3-174.5-25.835.6000115.3K89 A95K89-P93 VanDerWaalsContact O-CA 3.25Å; K89-P93 WeakPolarHBondContact O-CA 3.3Å; P93-A95 VanDerWaalsContact C-N 3.3Å
94G93.4Very high95.5Very high68 Ų6842.2 Ų42.270%0.70125%0.247SC*.THydrogen-bonded Turntrans-77.3-11177.400000114.6I92I92-G94 PolarHBondContact O-N 3.29Å; I92-G94 VanDerWaalsContact O-N 3.11Å
95A97.5Very high95.3Very high0 Ų044.6 Ų44.60%026%0.262CS..PPolyproline II helixtrans-77.4138.7178.800000111.5T70 I72 K89 I92 P93T70-A95 VanDerWaalsContact O-CA 3.3Å; T70-A95 WeakPolarHBondContact O-CA 3.37Å; I72-A95 HydrophobicContact CD1-CB 3.96Å; I72-A95 HydrophobicContact CG1-CB 4.26Å; K89-A95 PolarHBondContact NZ-O 2.83Å; I92-A95 HydrophobicContact CB-CB 4.35Å; I92-A95 HydrophobicContact CG2-CB 3.86Å; I92-A95 WeakPolarHBondContact O-CB 3.39Å; I92-A95 PolarHBondContact O-N 3.39Å; P93-A95 VanDerWaalsContact C-N 3.3Å
96T98.4Very high95.3Very high58 Ų5846.9 Ų46.936%0.35628%0.278SS..EExtended strand (participates in β ladder)trans-96.1123.4174.6-560000109.9T70 I72 I98 D108 R109T70-T96 PolarHBondContact O-N 3.16Å; I72-T96 PolarHBondContact N-O 2.87Å; T96-I98 HydrophobicContact CG2-CD1 4.43Å; T96-I98 HydrophobicContact CG2-CG1 4.01Å; T96-D108 HydrophobicContact CG2-CB 3.87Å; T96-R109 HydrophobicContact CG2-CB 4.4Å
97I98.6Very high95.6Very high0 Ų045.3 Ų45.30%027%0.268CS..EExtended strand (participates in β ladder)trans-88.2122.4175.6-61.1167.3000109I72 N85 K89 S106 D108 R109I72-I97 HydrophobicContact CB-CG1 3.96Å; I72-I97 HydrophobicContact CD1-CD1 4.39Å; I72-I97 HydrophobicContact CD1-CG1 3.8Å; I72-I97 HydrophobicContact CG1-CG1 4.47Å; I72-I97 HydrophobicContact CG2-CG1 4.27Å; I72-I97 HydrophobicContact CG2-CG2 4.5Å; I72-I97 WeakPolarHBondContact O-CA 3.39Å; N85-I97 HydrophobicContact CB-CD1 4.09Å; K89-I97 HydrophobicContact CB-CD1 4.02Å; K89-I97 HydrophobicContact CD-CD1 4.03Å; K89-I97 HydrophobicContact CG-CD1 4.46Å; I97-S106 WeakPolarHBondContact CB-O 3.45Å; I97-S106 VanDerWaalsContact CD1-O 3.28Å; I97-S106 WeakPolarHBondContact CD1-O 3.4Å; I97-D108 PolarHBondContact N-OD2 3.23Å; I97-D108 PolarHBondContact O-N 2.85Å; I97-R109 PolarHBondContact O-N 2.8Å
98I98.8Very high95.9Very high6 Ų645.9 Ų45.93%0.03127%0.271CS..EExtended strand (participates in β ladder)trans-122.1130.2-175.3-50-174000109.2T71 I72 L73 T74 T96 R109 V111 L117 Y139T71-I98 HydrophobicContact CG2-CD1 3.82Å; T71-I98 HydrophobicContact CG2-CG1 4.28Å; I72-I98 PolarHBondContact O-N 3.4Å; L73-I98 HydrophobicContact CD2-CB 3.93Å; L73-I98 HydrophobicContact CD2-CD1 4.23Å; L73-I98 HydrophobicContact CD2-CG1 4.41Å; L73-I98 HydrophobicContact CD2-CG2 4.44Å; T74-I98 PolarHBondContact N-O 2.95Å; T96-I98 HydrophobicContact CG2-CD1 4.43Å; T96-I98 HydrophobicContact CG2-CG1 4.01Å; I98-R109 VanDerWaalsContact CA-O 3.3Å; I98-R109 WeakPolarHBondContact CA-O 3.44Å; I98-R109 HydrophobicContact CG1-CB 4.3Å; I98-V111 HydrophobicContact CG2-CB 4.36Å; I98-V111 HydrophobicContact CG2-CG1 3.48Å; I98-V111 VanDerWaalsContact CG2-CG1 3.48Å; I98-V111 HydrophobicContact CG2-CG2 3.94Å; I98-L117 HydrophobicContact CD1-CD1 4.32Å; I98-L117 HydrophobicContact CD1-CD2 3.8Å; I98-L117 HydrophobicContact CG2-CD2 3.98Å; I98-Y139 PolarHBondContact O-OH 2.78Å; I98-Y139 VanDerWaalsContact O-OH 3.05Å
99A98.6Very high95.9Very high0 Ų051 Ų510%029%0.291CS..EExtended strand (participates in β ladder)trans-154.8165.2-179.800000112V104 V107 R109 K110 V111A99-V104 HydrophobicContact CB-CB 3.8Å; A99-V104 HydrophobicContact CB-CG1 3.78Å; A99-V104 HydrophobicContact CB-CG2 3.72Å; A99-V107 HydrophobicContact CB-CG2 3.91Å; A99-R109 PolarHBondContact N-O 2.92Å; A99-K110 CarbonylContact O-C 3.46Å; A99-K110 VanDerWaalsContact O-CA 3.23Å; A99-K110 WeakPolarHBondContact O-CA 3.43Å; A99-V111 WeakPolarHBondContact O-CG2 3.47Å; A99-V111 PolarHBondContact O-N 3.33Å
100G97.8Very high96.1Very high12 Ų1253.6 Ų53.612%0.12430%0.302CS..SBendtrans-85.3-12.7175.500000115.6K110 V111 I137G100-K110 VanDerWaalsContact O-CE 3.22Å; G100-K110 WeakPolarHBondContact O-CE 3.49Å; G100-V111 WeakPolarHBondContact CA-O 3.39Å; G100-I137 VanDerWaalsContact CA-CG1 3.4Å
101D95.1Very high96.2Very high17 Ų1749.8 Ų49.89%0.09128%0.275CS..  trans-126.3135.9-169.6-157.8-41000111.4R103 V104D101-R103 PolarHBondContact O-N 3.27Å; D101-R103 WeakPolarHBondContact OD1-CB 3.48Å; D101-R103 WeakPolarHBondContact OD1-CG 3.31Å; D101-R103 PolarHBondContact OD1-N 3.34Å; D101-R103 IonicContact OD1-NE 3.02Å; D101-R103 PolarHBondContact OD1-NE 3.24Å; D101-R103 VanDerWaalsContact OD1-NE 3.14Å; D101-R103 IonicContact OD2-CZ 3.56Å; D101-R103 VanDerWaalsContact OD2-CZ 3.24Å; D101-R103 IonicContact OD2-NE 2.69Å; D101-R103 PolarHBondContact OD2-NE 2.99Å; D101-R103 IonicContact OD2-NH2 3.6Å; D101-R103 PolarHBondContact OD2-NH2 3.36Å; D101-V104 HydrophobicContact CB-CG2 4.28Å; D101-V104 WeakPolarHBondContact O-CB 3.28Å; D101-V104 PolarHBondContact O-N 3.32Å
102E95.3Very high96.2Very high140 Ų14049.1 Ų49.165%0.65428%0.279SS*.THydrogen-bonded Turntrans-69.6-18176.1-73165.9-147.400112.6V104 K110E102-V104 PolarHBondContact O-N 2.82Å; E102-K110 HydrophobicContact CG-CD 3.95Å; E102-K110 IonicContact OE1-NZ 3.15Å; E102-K110 PolarHBondContact OE1-NZ 2.87Å
103R94.3Very high96.3Very high94 Ų9451.6 Ų51.636%0.35529%0.293SS..THydrogen-bonded Turntrans-71.7-14.6174.3-65177.3-70.7171.4-0.8112.9H77 D101 P105 E166H77-R103 HydrophobicContact CB-CB 3.82Å; H77-R103 PolarHBondContact CE1-NH1 3.29Å; D101-R103 PolarHBondContact O-N 3.27Å; D101-R103 WeakPolarHBondContact OD1-CB 3.48Å; D101-R103 WeakPolarHBondContact OD1-CG 3.31Å; D101-R103 PolarHBondContact OD1-N 3.34Å; D101-R103 IonicContact OD1-NE 3.02Å; D101-R103 PolarHBondContact OD1-NE 3.24Å; D101-R103 VanDerWaalsContact OD1-NE 3.14Å; D101-R103 IonicContact OD2-CZ 3.56Å; D101-R103 VanDerWaalsContact OD2-CZ 3.24Å; D101-R103 IonicContact OD2-NE 2.69Å; D101-R103 PolarHBondContact OD2-NE 2.99Å; D101-R103 IonicContact OD2-NH2 3.6Å; D101-R103 PolarHBondContact OD2-NH2 3.36Å; R103-P105 WeakPolarHBondContact O-CD 3.17Å; R103-E166 IonicContact CZ-OE1 3.45Å; R103-E166 IonicContact CZ-OE2 3.75Å; R103-E166 IonicContact NH1-OE1 3.27Å; R103-E166 PolarHBondContact NH1-OE1 3.05Å; R103-E166 IonicContact NH1-OE2 2.69Å; R103-E166 PolarHBondContact NH1-OE2 2.78Å; R103-E166 IonicContact NH2-OE1 2.73Å; R103-E166 IonicContact NH2-OE2 3.24Å; R103-E166 PolarHBondContact NH2-OE2 2.92Å
104V95.6Very high96.6Very high2 Ų248.9 Ų48.91%0.01228%0.282CS..SBendtrans-67.6120.9174.7170.40000109.3T74 H77 A82 N85 A99 D101 E102 S106 V107T74-V104 HydrophobicContact CG2-CG1 3.73Å; T74-V104 HydrophobicContact CG2-CG2 4.12Å; H77-V104 HydrophobicContact CB-CG2 3.9Å; A82-V104 HydrophobicContact CB-CG1 4.25Å; N85-V104 VanDerWaalsContact ND2-CG1 3.27Å; N85-V104 WeakPolarHBondContact ND2-CG1 3.22Å; A99-V104 HydrophobicContact CB-CB 3.8Å; A99-V104 HydrophobicContact CB-CG1 3.78Å; A99-V104 HydrophobicContact CB-CG2 3.72Å; D101-V104 HydrophobicContact CB-CG2 4.28Å; D101-V104 WeakPolarHBondContact O-CB 3.28Å; D101-V104 PolarHBondContact O-N 3.32Å; E102-V104 PolarHBondContact O-N 2.82Å; V104-S106 PolarHBondContact O-N 3.06Å; V104-V107 HydrophobicContact CB-CB 4.47Å; V104-V107 HydrophobicContact CG1-CB 4.46Å; V104-V107 PolarHBondContact O-N 3.4Å
105P85.4Confident96.9Very high51 Ų5148.4 Ų48.433%0.33126%0.264SS..THydrogen-bonded Turntrans-57.4136.3-179.9-25.835.6000112.1N85 R103 V107N85-P105 VanDerWaalsContact CB-O 3.22Å; N85-P105 WeakPolarHBondContact CB-O 3.28Å; N85-P105 PolarHBondContact ND2-O 3.26Å; R103-P105 WeakPolarHBondContact O-CD 3.17Å; P105-V107 PolarHBondContact O-N 3.22Å
106S95.7Very high96.9Very high48 Ų4852.2 Ų52.234%0.33629%0.289SS..THydrogen-bonded Turntrans61.623.7174.4-54.10000115.3T86 I97 V104 D108T86-S106 WeakPolarHBondContact CA-OG 3.48Å; T86-S106 PolarHBondContact OG1-OG 3.33Å; I97-S106 WeakPolarHBondContact CB-O 3.45Å; I97-S106 VanDerWaalsContact CD1-O 3.28Å; I97-S106 WeakPolarHBondContact CD1-O 3.4Å; V104-S106 PolarHBondContact O-N 3.06Å; S106-D108 PolarHBondContact O-N 2.88Å
107V97.4Very high96.9Very high42 Ų4250 Ų5026%0.25528%0.275SS..  trans-60.3124.8174.967.80000111.5A99 V104 P105A99-V107 HydrophobicContact CB-CG2 3.91Å; V104-V107 HydrophobicContact CB-CB 4.47Å; V104-V107 HydrophobicContact CG1-CB 4.46Å; V104-V107 PolarHBondContact O-N 3.4Å; P105-V107 PolarHBondContact O-N 3.22Å
108D97.8Very high96.8Very high84 Ų8456.3 Ų56.345%0.44930%0.303SS..SBendtrans-92.9-38.4176.1-61.8-72.8000111.2K89 T96 I97 S106K89-D108 IonicContact NZ-OD1 2.89Å; K89-D108 PolarHBondContact NZ-OD1 2.85Å; K89-D108 IonicContact NZ-OD2 2.69Å; K89-D108 PolarHBondContact NZ-OD2 3.5Å; T96-D108 HydrophobicContact CG2-CB 3.87Å; I97-D108 PolarHBondContact N-OD2 3.23Å; I97-D108 PolarHBondContact O-N 2.85Å; S106-D108 PolarHBondContact O-N 2.88Å
109R98.1Very high96.8Very high108 Ų10856 Ų5641%0.40830%0.301SS..EExtended strand (participates in β ladder)trans-131.1114.5-179.3179.4179.3171.8-172.7-4.7110.5T96 I97 I98 A99 V111T96-R109 HydrophobicContact CG2-CB 4.4Å; I97-R109 PolarHBondContact O-N 2.8Å; I98-R109 VanDerWaalsContact CA-O 3.3Å; I98-R109 WeakPolarHBondContact CA-O 3.44Å; I98-R109 HydrophobicContact CG1-CB 4.3Å; A99-R109 PolarHBondContact N-O 2.92Å; R109-V111 HydrophobicContact CG-CG1 4.43Å
110K98.2Very high96.6Very high110 Ų11056.9 Ų56.948%0.47831%0.31SS..EExtended strand (participates in β ladder)trans-77.5139.1168.3-165-175.7-173.5-179.90110.3A99 G100 E102A99-K110 CarbonylContact O-C 3.46Å; A99-K110 VanDerWaalsContact O-CA 3.23Å; A99-K110 WeakPolarHBondContact O-CA 3.43Å; G100-K110 VanDerWaalsContact O-CE 3.22Å; G100-K110 WeakPolarHBondContact O-CE 3.49Å; E102-K110 HydrophobicContact CG-CD 3.95Å; E102-K110 IonicContact OE1-NZ 3.15Å; E102-K110 PolarHBondContact OE1-NZ 2.87Å
111V98.6Very high96.5Very high6 Ų657.6 Ų57.64%0.03631%0.313CS..  trans-121.9155.9176-69.80000111.7I98 A99 G100 R109 D115 L117 C126 I137I98-V111 HydrophobicContact CG2-CB 4.36Å; I98-V111 HydrophobicContact CG2-CG1 3.48Å; I98-V111 VanDerWaalsContact CG2-CG1 3.48Å; I98-V111 HydrophobicContact CG2-CG2 3.94Å; A99-V111 WeakPolarHBondContact O-CG2 3.47Å; A99-V111 PolarHBondContact O-N 3.33Å; G100-V111 WeakPolarHBondContact CA-O 3.39Å; R109-V111 HydrophobicContact CG-CG1 4.43Å; V111-D115 WeakPolarHBondContact CA-OD2 3.41Å; V111-D115 HydrophobicContact CB-CB 4.16Å; V111-D115 HydrophobicContact CG1-CB 4.34Å; V111-L117 HydrophobicContact CG1-CD2 4.4Å; V111-C126 HydrophobicContact CB-CB 4.42Å; V111-C126 HydrophobicContact CG2-CB 4.26Å; V111-I137 HydrophobicContact CG2-CG1 4.45Å
112A98Very high96.7Very high56 Ų5656.8 Ų56.846%0.46331%0.309SS..  trans-117.3177.3176.100000112G114 D115 C126A112-G114 PolarHBondContact O-N 3.21Å; A112-D115 PolarHBondContact N-OD2 3.18Å; A112-D115 WeakPolarHBondContact O-CB 3.39Å; A112-D115 PolarHBondContact O-N 2.73Å; A112-C126 WeakPolarHBondContact O-CB 3.28Å
113D98.5Very high96.8Very high87 Ų8753.8 Ų53.847%0.46530%0.295SS..THydrogen-bonded Turntrans-56.9128.9175-162.854.7000111.2D115 H128 K179D113-D115 VanDerWaalsContact C-N 3.29Å; D113-D115 PolarHBondContact O-N 3.48Å; D113-H128 HydrophobicContact CB-CB 3.65Å; D113-H128 PolarHBondContact OD1-N 2.99Å; D113-K179 IonicContact OD1-NZ 3.77Å; D113-K179 PolarHBondContact OD1-NZ 3.01Å; D113-K179 IonicContact OD2-NZ 2.92Å; D113-K179 PolarHBondContact OD2-NZ 3.01Å; D113-K179 VanDerWaalsContact OD2-NZ 3.15Å
114G98.2Very high97Very high37 Ų3749.4 Ų49.438%0.38128%0.278SS..THydrogen-bonded Turntrans83-6.3178.100000115.4A112 C116 C126A112-G114 PolarHBondContact O-N 3.21Å; G114-C116 PolarHBondContact O-N 3.44Å; G114-C126 WeakPolarHBondContact CA-O 3.22Å; G114-C126 PolarHBondContact N-O 2.73Å
115D98.6Very high97.2Very high59 Ų5954.1 Ų54.132%0.31630%0.299SS..  trans-59.8138174.3-83.1-14.9000111.1V111 A112 D113 C126V111-D115 WeakPolarHBondContact CA-OD2 3.41Å; V111-D115 HydrophobicContact CB-CB 4.16Å; V111-D115 HydrophobicContact CG1-CB 4.34Å; A112-D115 PolarHBondContact N-OD2 3.18Å; A112-D115 WeakPolarHBondContact O-CB 3.39Å; A112-D115 PolarHBondContact O-N 2.73Å; D113-D115 VanDerWaalsContact C-N 3.29Å; D113-D115 PolarHBondContact O-N 3.48Å; D115-C126 HydrophobicContact CB-CB 4.25Å; D115-C126 WeakPolarHBondContact O-CB 3.17Å; D115-C126 PolarHBondContact O-N 3.26Å; D115-C126 PolarHBondContact O-SG 2.92Å; D115-C126 VanDerWaalsContact O-SG 3.35Å
116C98.3Very high97.8Very high79 Ų7951.7 Ų51.753%0.53428%0.283SS..EExtended strand (participates in β ladder)trans-112.9140.3177.4-69.10000111.1G114 V124G114-C116 PolarHBondContact O-N 3.44Å; C116-V124 CarbonylContact C-O 3.55Å; C116-V124 VanDerWaalsContact CA-O 3.31Å; C116-V124 WeakPolarHBondContact CA-O 3.2Å
117L97.6Very high98Very high12 Ų1250 Ų506%0.06327%0.27CS..EExtended strand (participates in β ladder)trans-141.1175.517363.795.8000110.2L73 I98 V111 V119 V124L73-L117 HydrophobicContact CD2-CD1 4.31Å; L73-L117 HydrophobicContact CD2-CD2 4.44Å; I98-L117 HydrophobicContact CD1-CD1 4.32Å; I98-L117 HydrophobicContact CD1-CD2 3.8Å; I98-L117 HydrophobicContact CG2-CD2 3.98Å; V111-L117 HydrophobicContact CG1-CD2 4.4Å; L117-V119 HydrophobicContact CD1-CG2 4.37Å; L117-V124 HydrophobicContact CD1-CB 3.58Å; L117-V124 HydrophobicContact CD1-CG1 3.93Å; L117-V124 HydrophobicContact CD1-CG2 3.81Å; L117-V124 HydrophobicContact CD2-CG1 4.45Å; L117-V124 HydrophobicContact CG-CB 3.78Å; L117-V124 HydrophobicContact CG-CG1 4.02Å; L117-V124 PolarHBondContact N-O 3.01Å; L117-V124 PolarHBondContact O-N 3.47Å
118K97.7Very high98Very high132 Ų13250.8 Ų50.857%0.57427%0.271SS*.EExtended strand (participates in β ladder)trans-126.7150.9178.6-59.7-163.4-175.6-139.80111.9L122 Q123K118-L122 VanDerWaalsContact CA-O 3.24Å; K118-L122 WeakPolarHBondContact CA-O 3.46Å; K118-Q123 VanDerWaalsContact CD-OE1 3.29Å
119V97.5Very high98.1Very high0 Ų046.8 Ų46.80%025%0.249CC..EExtended strand (participates in β ladder)trans-127.5103.2164.2-179.90000105.5E46 A48 T71 L117 S121 L122 V124E46-V119 HydrophobicContact CB-CG1 4.41Å; A48-V119 HydrophobicContact CB-CG1 4.01Å; A48-V119 HydrophobicContact CB-CG2 3.84Å; T71-V119 HydrophobicContact CG2-CG2 4.35Å; L117-V119 HydrophobicContact CD1-CG2 4.37Å; V119-S121 PolarHBondContact O-N 3.22Å; V119-L122 PolarHBondContact N-O 3.27Å; V119-L122 VanDerWaalsContact N-O 3.12Å; V119-L122 VanDerWaalsContact O-CB 3.28Å; V119-L122 WeakPolarHBondContact O-CB 3.44Å; V119-L122 WeakPolarHBondContact O-CG 3.5Å; V119-L122 PolarHBondContact O-N 3.39Å; V119-V124 HydrophobicContact CG2-CG2 4.07Å
120G95.7Very high98Very high18 Ų1842.7 Ų42.719%0.18624%0.237CC..THydrogen-bonded Turntrans58.1-122.9-165.600000112.3D41 T44 E46D41-G120 WeakPolarHBondContact OD2-CA 3.46Å; T44-G120 WeakPolarHBondContact OG1-CA 3.28Å; E46-G120 WeakPolarHBondContact OE2-CA 3.41Å; E46-G120 PolarHBondContact OE2-N 3.02Å
121S96Very high97.8Very high27 Ų2737.4 Ų37.419%0.18921%0.214CC..THydrogen-bonded Turntrans-85.9-11.1173.268.80000113.9D41 V119D41-S121 PolarHBondContact OD2-N 2.85Å; D41-S121 PolarHBondContact OD2-OG 3.49Å; D41-S121 VanDerWaalsContact OD2-OG 3.08Å; V119-S121 PolarHBondContact O-N 3.22Å
122L98Very high97.6Very high0 Ų037.5 Ų37.50%021%0.214CC..EExtended strand (participates in β ladder)trans-72.7134.6-176.8-53.3179.8000110.9L23 L39 D41 K118 V119 V141 D143L23-L122 HydrophobicContact CB-CD2 3.85Å; L23-L122 HydrophobicContact CD1-CD1 4.47Å; L23-L122 HydrophobicContact CD1-CD2 4.27Å; L23-L122 HydrophobicContact CG-CD1 4.25Å; L23-L122 HydrophobicContact CG-CD2 4.29Å; L39-L122 HydrophobicContact CD1-CD1 3.94Å; L39-L122 HydrophobicContact CD2-CD1 4.14Å; L39-L122 HydrophobicContact CG-CD1 3.96Å; D41-L122 HydrophobicContact CB-CD1 3.97Å; D41-L122 HydrophobicContact CB-CG 3.88Å; K118-L122 VanDerWaalsContact CA-O 3.24Å; K118-L122 WeakPolarHBondContact CA-O 3.46Å; V119-L122 PolarHBondContact N-O 3.27Å; V119-L122 VanDerWaalsContact N-O 3.12Å; V119-L122 VanDerWaalsContact O-CB 3.28Å; V119-L122 WeakPolarHBondContact O-CB 3.44Å; V119-L122 WeakPolarHBondContact O-CG 3.5Å; V119-L122 PolarHBondContact O-N 3.39Å; L122-V141 HydrophobicContact CB-CG1 3.95Å; L122-V141 HydrophobicContact CD1-CG1 4.36Å; L122-D143 HydrophobicContact CD2-CB 3.77Å
123Q98.1Very high97.1Very high77 Ų7734.8 Ų34.836%0.3619%0.192SC..EExtended strand (participates in β ladder)trans-92.6125.9176.1-63.1-69.111100109.2K118 V141 T142K118-Q123 VanDerWaalsContact CD-OE1 3.29Å; Q123-V141 CarbonylContact O-C 3.55Å; Q123-V141 VanDerWaalsContact O-CA 3.24Å; Q123-V141 WeakPolarHBondContact O-CA 3.25Å; Q123-T142 PolarHBondContact N-O 3.39Å; Q123-T142 PolarHBondContact O-N 3.47Å
124V98.7Very high96.8Very high2 Ų238.7 Ų38.71%0.01220%0.2CC..EExtended strand (participates in β ladder)trans-115.6120177.7-179.50000108.7L73 C116 L117 V119 Y139 F140 V141L73-V124 HydrophobicContact CD1-CG1 4.21Å; C116-V124 CarbonylContact C-O 3.55Å; C116-V124 VanDerWaalsContact CA-O 3.31Å; C116-V124 WeakPolarHBondContact CA-O 3.2Å; L117-V124 HydrophobicContact CD1-CB 3.58Å; L117-V124 HydrophobicContact CD1-CG1 3.93Å; L117-V124 HydrophobicContact CD1-CG2 3.81Å; L117-V124 HydrophobicContact CD2-CG1 4.45Å; L117-V124 HydrophobicContact CG-CB 3.78Å; L117-V124 HydrophobicContact CG-CG1 4.02Å; L117-V124 PolarHBondContact N-O 3.01Å; L117-V124 PolarHBondContact O-N 3.47Å; V119-V124 HydrophobicContact CG2-CG2 4.07Å; V124-Y139 HydrophobicContact CG1-CD1 3.86Å; V124-Y139 HydrophobicContact CG1-CG 4.43Å; V124-F140 CarbonylContact C-O 3.54Å; V124-F140 WeakPolarHBondContact CA-O 3.33Å; V124-V141 HydrophobicContact CB-CG2 4.47Å; V124-V141 HydrophobicContact CG1-CG2 4.27Å; V124-V141 HydrophobicContact CG2-CG1 4.06Å; V124-V141 HydrophobicContact CG2-CG2 3.95Å
125K98.8Very high96.6Very high102 Ų10237.2 Ų37.244%0.44319%0.185SC..EExtended strand (participates in β ladder)trans-104.9127.1172.6-176-179.5179.9-175.60109.6F140K125-F140 HydrophobicContact CB-CB 4.49Å; K125-F140 HydrophobicContact CB-CD1 4.39Å; K125-F140 PolarHBondContact N-O 3.24Å; K125-F140 PolarHBondContact O-N 3.08Å
126C98.8Very high96.6Very high0 Ų034.4 Ų34.40%017%0.17CC..EExtended strand (participates in β ladder)trans-82.8132.1176.7-52.90000109.5V111 A112 G114 D115 I137V111-C126 HydrophobicContact CB-CB 4.42Å; V111-C126 HydrophobicContact CG2-CB 4.26Å; A112-C126 WeakPolarHBondContact O-CB 3.28Å; G114-C126 WeakPolarHBondContact CA-O 3.22Å; G114-C126 PolarHBondContact N-O 2.73Å; D115-C126 HydrophobicContact CB-CB 4.25Å; D115-C126 WeakPolarHBondContact O-CB 3.17Å; D115-C126 PolarHBondContact O-N 3.26Å; D115-C126 PolarHBondContact O-SG 2.92Å; D115-C126 VanDerWaalsContact O-SG 3.35Å; C126-I137 HydrophobicContact CB-CG2 3.93Å
127I98.8Very high96.6Very high12 Ų1230.7 Ų30.76%0.06215%0.145CC..EExtended strand (participates in β ladder)trans-123.6112.8178.3-54.1175.5000107.1T129 I137 C138 F140 K179 L180 L183I127-T129 HydrophobicContact CG2-CG2 4.07Å; I127-T129 PolarHBondContact O-N 2.88Å; I127-I137 CarbonylContact O-C 3.59Å; I127-I137 WeakPolarHBondContact O-CA 3.45Å; I127-C138 HydrophobicContact CB-CB 4.28Å; I127-C138 PolarHBondContact N-O 3.05Å; I127-C138 PolarHBondContact O-N 2.82Å; I127-F140 HydrophobicContact CD1-CB 3.79Å; I127-F140 HydrophobicContact CG1-CB 4.49Å; I127-K179 HydrophobicContact CG2-CB 4.15Å; I127-K179 HydrophobicContact CG2-CD 3.91Å; I127-L180 HydrophobicContact CD1-CD2 4.41Å; I127-L183 HydrophobicContact CD1-CD1 4.23Å; I127-L183 HydrophobicContact CD1-CD2 4.01Å
128H98.7Very high96.7Very high58 Ų5830.1 Ų30.127%0.26914%0.142SC..EExtended strand (participates in β ladder)trans-76.6122.9178.2-179.1-129.2000110.4D113 R134 H136 I137 K179D113-H128 HydrophobicContact CB-CB 3.65Å; D113-H128 PolarHBondContact OD1-N 2.99Å; H128-R134 PolarHBondContact NE2-O 3.48Å; H128-H136 PolarHBondContact CD2-O 3.09Å; H128-H136 VanDerWaalsContact CD2-O 3.28Å; H128-I137 HydrophobicContact CB-CD1 3.81Å; H128-K179 WeakPolarHBondContact O-CD 3.39Å; H128-K179 PolarHBondContact O-NZ 2.82Å
129T98.5Very high96.7Very high0 Ų023.9 Ų23.90%012%0.115CC..  trans-129.364.6-174.653.80000110.9I127 C131 H136 C138 T155 S175I127-T129 HydrophobicContact CG2-CG2 4.07Å; I127-T129 PolarHBondContact O-N 2.88Å; T129-C131 PolarHBondContact O-N 3.28Å; T129-H136 PolarHBondContact N-O 3.28Å; T129-H136 PolarHBondContact OG1-ND1 2.98Å; T129-C138 HydrophobicContact CG2-CB 4.44Å; T129-C138 PolarHBondContact OG1-SG 2.84Å; T129-C138 VanDerWaalsContact OG1-SG 3.36Å; T129-T155 WeakPolarHBondContact CB-OG1 3.38Å; T129-T155 HydrophobicContact CG2-CG2 4.09Å; T129-T155 PolarHBondContact OG1-OG1 3.11Å; T129-S175 VanDerWaalsContact CA-OG 3.31Å; T129-S175 WeakPolarHBondContact CA-OG 3.32Å
130P97.4Very high96.8Very high22 Ų2225.1 Ų25.114%0.14312%0.12CC..  trans-62.5136.7-17929.6-33.7000109.6T133 E171 S175P130-T133 WeakPolarHBondContact CA-O 3.39Å; P130-E171 WeakPolarHBondContact O-CB 3.43Å; P130-S175 PolarHBondContact O-OG 2.79Å
131C92.8Very high96.9Very high0 Ų024.3 Ų24.30%011%0.111CC..SBendtrans168-61.4161.41800000108.2T129 T133 F164 E166 G167 T168 E171 M172T129-C131 PolarHBondContact O-N 3.28Å; C131-T133 VanDerWaalsContact C-N 3.33Å; C131-T133 PolarHBondContact N-O 3.24Å; C131-T133 VanDerWaalsContact N-O 3.16Å; C131-T133 PolarHBondContact O-N 2.72Å; C131-F164 VanDerWaalsContact SG-CB 3.6Å; C131-F164 WeakPolarHBondContact SG-CD1 3.42Å; C131-F164 WeakPolarHBondContact SG-CG 3.45Å; C131-E166 CarbonylContact O-C 3.59Å; C131-E166 PolarHBondContact O-N 3.35Å; C131-G167 PolarHBondContact O-N 3.19Å; C131-T168 PolarHBondContact SG-O 2.73Å; C131-E171 HydrophobicContact CB-CB 4.25Å; C131-M172 HydrophobicContact CB-CB 4.11Å; C131-M172 HydrophobicContact CB-CE 3.91Å
132H94.8Very high97Very high7 Ų724.7 Ų24.73%0.03211%0.113CC..SBendtrans-57.8-49.6176.4176.270.2000111.1H76 H78 D154 R163 F165H76-H132 AromaticContact CD2-CD2 3.8Å; H76-H132 AromaticContact CD2-NE2 3.77Å; H76-H132 AromaticContact NE2-CD2 3.76Å; H76-H132 AromaticContact NE2-NE2 3.38Å; H76-H132 PolarHBondContact NE2-NE2 3.43Å; H78-H132 AromaticContact CE1-CD2 3.86Å; H78-H132 AromaticContact CE1-CE1 3.56Å; H78-H132 AromaticContact CE1-NE2 3.07Å; H78-H132 PolarHBondContact CE1-NE2 3.36Å; H78-H132 AromaticContact ND1-CD2 3.94Å; H78-H132 AromaticContact ND1-CE1 3.75Å; H78-H132 AromaticContact ND1-NE2 2.99Å; H78-H132 PolarHBondContact ND1-NE2 3.21Å; H132-D154 WeakPolarHBondContact CD2-CB 3.45Å; H132-D154 IonicContact CE1-OD2 2.76Å; H132-D154 WeakPolarHBondContact NE2-CB 3.23Å; H132-D154 IonicContact NE2-OD2 2.65Å; H132-R163 VanDerWaalsContact CA-O 3.26Å; H132-R163 WeakPolarHBondContact CA-O 3.25Å; H132-R163 PolarHBondContact ND1-O 3.27Å; H132-F165 AromaticContact CE1-CD2 3.73Å; H132-F165 AromaticContact CE1-CE2 3.84Å; H132-F165 AromaticContact ND1-CD2 3.86Å; H132-F165 WeakPolarHBondContact O-CB 3.43Å
133T86.8Confident96.9Very high0 Ų025.2 Ų25.20%012%0.116CC..SBendtrans-130.1158.3156.467.80000108.6H76 H78 P130 C131 G135 H136H76-T133 HydrophobicContact CB-CG2 4.24Å; H76-T133 WeakPolarHBondContact CB-OG1 3.2Å; H78-T133 VanDerWaalsContact CE1-CG2 3.47Å; H78-T133 WeakPolarHBondContact CE1-CG2 3.26Å; H78-T133 WeakPolarHBondContact NE2-CG2 3.04Å; P130-T133 WeakPolarHBondContact CA-O 3.39Å; C131-T133 VanDerWaalsContact C-N 3.33Å; C131-T133 PolarHBondContact N-O 3.24Å; C131-T133 VanDerWaalsContact N-O 3.16Å; C131-T133 PolarHBondContact O-N 2.72Å; T133-G135 PolarHBondContact O-N 3.43Å; T133-H136 PolarHBondContact O-N 3.11Å; T133-H136 PolarHBondContact OG1-N 3.25Å
134R92.2Very high96.6Very high168 Ų16828.9 Ų28.963%0.63413%0.133SC*.THydrogen-bonded Turntrans-65.3-27.5-179.4-175172.861.2-170.8-2.9112.9H128 E166H128-R134 PolarHBondContact NE2-O 3.48Å; R134-E166 HydrophobicContact CB-CB 4.28Å; R134-E166 WeakPolarHBondContact CB-OE2 3.35Å; R134-E166 PolarHBondContact N-OE2 3.49Å
135G94Very high96.1Very high7 Ų732.9 Ų32.97%0.07215%0.151CC..THydrogen-bonded Turntrans-104.813.5-177.300000115.1T133T133-G135 PolarHBondContact O-N 3.43Å
136H98.5Very high95.8Very high0 Ų029.4 Ų29.40%014%0.144CC..  trans-63.4134.1-175.8-168.1-65.4000112.1T75 H76 H128 T129 T133 S152 D154 T155T75-H136 WeakPolarHBondContact O-CA 3.39Å; H76-H136 HydrophobicContact CB-CB 4.31Å; H76-H136 AromaticContact CG-CD2 3.71Å; H76-H136 AromaticContact ND1-CD2 3.7Å; H76-H136 AromaticContact ND1-NE2 3.76Å; H128-H136 PolarHBondContact CD2-O 3.09Å; H128-H136 VanDerWaalsContact CD2-O 3.28Å; T129-H136 PolarHBondContact N-O 3.28Å; T129-H136 PolarHBondContact OG1-ND1 2.98Å; T133-H136 PolarHBondContact O-N 3.11Å; T133-H136 PolarHBondContact OG1-N 3.25Å; H136-S152 PolarHBondContact CE1-O 3.01Å; H136-D154 PolarHBondContact NE2-N 3.21Å; H136-T155 PolarHBondContact CE1-OG1 2.96Å; H136-T155 PolarHBondContact ND1-OG1 3.12Å
137I98.8Very high95.7Very high1 Ų132.2 Ų32.21%0.00516%0.157CC..EExtended strand (participates in β ladder)trans-123.9130.2176-61.2-65.8000109.8T75 G100 V111 C126 I127 H128 Y139T75-I137 WeakPolarHBondContact CA-O 3.46Å; T75-I137 PolarHBondContact O-N 3.3Å; G100-I137 VanDerWaalsContact CA-CG1 3.4Å; V111-I137 HydrophobicContact CG2-CG1 4.45Å; C126-I137 HydrophobicContact CB-CG2 3.93Å; I127-I137 CarbonylContact O-C 3.59Å; I127-I137 WeakPolarHBondContact O-CA 3.45Å; H128-I137 HydrophobicContact CB-CD1 3.81Å; I137-Y139 HydrophobicContact CG2-CD1 4.12Å; I137-Y139 HydrophobicContact CG2-CE1 3.74Å; I137-Y139 HydrophobicContact CG2-CE2 4.24Å
138C98.9Very high95.6Very high0 Ų034 Ų340%016%0.164CC..EExtended strand (participates in β ladder)trans-90.4145162.3-61.80000110.1I127 T129 V150 F151 L180I127-C138 HydrophobicContact CB-CB 4.28Å; I127-C138 PolarHBondContact N-O 3.05Å; I127-C138 PolarHBondContact O-N 2.82Å; T129-C138 HydrophobicContact CG2-CB 4.44Å; T129-C138 PolarHBondContact OG1-SG 2.84Å; T129-C138 VanDerWaalsContact OG1-SG 3.36Å; C138-V150 HydrophobicContact CB-CG2 4.12Å; C138-F151 VanDerWaalsContact CA-O 3.26Å; C138-F151 WeakPolarHBondContact CA-O 3.38Å; C138-L180 HydrophobicContact CB-CD2 4.3Å
139Y98.9Very high95.6Very high0 Ų031.3 Ų31.30%015%0.151CC..EExtended strand (participates in β ladder)trans-111.8106.7178.6-62.2-76.9000110.6L73 T74 T75 I98 V124 I137 V150 F151L73-Y139 HydrophobicContact CB-CD2 3.93Å; L73-Y139 HydrophobicContact CB-CE1 4.33Å; L73-Y139 HydrophobicContact CB-CE2 3.72Å; L73-Y139 HydrophobicContact CB-CG 4.32Å; L73-Y139 HydrophobicContact CD1-CD1 4.09Å; L73-Y139 HydrophobicContact CD1-CD2 4.39Å; L73-Y139 HydrophobicContact CD1-CG 4Å; L73-Y139 HydrophobicContact CD2-CD1 4.28Å; L73-Y139 HydrophobicContact CD2-CE1 3.97Å; T74-Y139 PolarHBondContact O-OH 3.48Å; T74-Y139 VanDerWaalsContact O-OH 3.11Å; T75-Y139 HydrophobicContact CG2-CD2 4.29Å; T75-Y139 HydrophobicContact CG2-CE2 4.27Å; I98-Y139 PolarHBondContact O-OH 2.78Å; I98-Y139 VanDerWaalsContact O-OH 3.05Å; V124-Y139 HydrophobicContact CG1-CD1 3.86Å; V124-Y139 HydrophobicContact CG1-CG 4.43Å; I137-Y139 HydrophobicContact CG2-CD1 4.12Å; I137-Y139 HydrophobicContact CG2-CE1 3.74Å; I137-Y139 HydrophobicContact CG2-CE2 4.24Å; Y139-V150 WeakPolarHBondContact O-CA 3.44Å; Y139-F151 PolarHBondContact N-O 2.96Å; Y139-F151 PolarHBondContact O-N 3.27Å
140F98.8Very high95.6Very high27 Ų2731.3 Ų31.312%0.11815%0.151CC..EExtended strand (participates in β ladder)trans-89.4119.6174.5176.3-116.3000109.9V124 K125 I127 T142 K148 V149 V150 L183 T187V124-F140 CarbonylContact C-O 3.54Å; V124-F140 WeakPolarHBondContact CA-O 3.33Å; K125-F140 HydrophobicContact CB-CB 4.49Å; K125-F140 HydrophobicContact CB-CD1 4.39Å; K125-F140 PolarHBondContact N-O 3.24Å; K125-F140 PolarHBondContact O-N 3.08Å; I127-F140 HydrophobicContact CD1-CB 3.79Å; I127-F140 HydrophobicContact CG1-CB 4.49Å; F140-T142 HydrophobicContact CD1-CG2 4.19Å; F140-T142 HydrophobicContact CE1-CG2 3.46Å; F140-T142 VanDerWaalsContact CE1-CG2 3.46Å; F140-T142 HydrophobicContact CE2-CG2 4.18Å; F140-T142 HydrophobicContact CZ-CG2 3.45Å; F140-T142 VanDerWaalsContact CZ-CG2 3.45Å; F140-K148 HydrophobicContact CE2-CB 3.86Å; F140-K148 HydrophobicContact CZ-CB 4.13Å; F140-K148 HydrophobicContact CZ-CD 4.2Å; F140-K148 HydrophobicContact CZ-CG 4.29Å; F140-V149 CarbonylContact C-O 3.59Å; F140-V149 WeakPolarHBondContact CA-O 3.31Å; F140-V149 WeakPolarHBondContact CD2-O 3.21Å; F140-V150 HydrophobicContact CB-CG2 4.49Å; F140-V150 HydrophobicContact CD2-CB 4.38Å; F140-L183 HydrophobicContact CD1-CD2 4.25Å; F140-L183 HydrophobicContact CD2-CD1 4.01Å; F140-L183 HydrophobicContact CD2-CD2 4.01Å; F140-L183 HydrophobicContact CE1-CD2 4.39Å; F140-L183 HydrophobicContact CE2-CD1 4.48Å; F140-L183 HydrophobicContact CE2-CD2 4.15Å; F140-L183 HydrophobicContact CG-CD2 4.04Å; F140-L183 HydrophobicContact CZ-CD2 4.34Å; F140-T187 HydrophobicContact CD2-CG2 3.89Å; F140-T187 HydrophobicContact CE2-CG2 3.61Å
141V98.7Very high95.7Very high0 Ų030.3 Ų30.30%015%0.145CC..EExtended strand (participates in β ladder)trans-119.5133.8-173.2-168.40000110.6L23 L39 L122 Q123 V124 K148 V149 F151L23-V141 HydrophobicContact CD1-CB 4.09Å; L23-V141 HydrophobicContact CD1-CG1 3.62Å; L39-V141 HydrophobicContact CD1-CG1 4.47Å; L39-V141 HydrophobicContact CD2-CG1 4.01Å; L39-V141 HydrophobicContact CD2-CG2 4.14Å; L122-V141 HydrophobicContact CB-CG1 3.95Å; L122-V141 HydrophobicContact CD1-CG1 4.36Å; Q123-V141 CarbonylContact O-C 3.55Å; Q123-V141 VanDerWaalsContact O-CA 3.24Å; Q123-V141 WeakPolarHBondContact O-CA 3.25Å; V124-V141 HydrophobicContact CB-CG2 4.47Å; V124-V141 HydrophobicContact CG1-CG2 4.27Å; V124-V141 HydrophobicContact CG2-CG1 4.06Å; V124-V141 HydrophobicContact CG2-CG2 3.95Å; V141-K148 WeakPolarHBondContact O-CA 3.34Å; V141-V149 HydrophobicContact CB-CG2 3.83Å; V141-V149 HydrophobicContact CG2-CG2 4.32Å; V141-V149 PolarHBondContact N-O 3.35Å; V141-V149 PolarHBondContact O-N 2.91Å; V141-F151 HydrophobicContact CG2-CD2 4.1Å; V141-F151 HydrophobicContact CG2-CE2 3.9Å
142T97.9Very high96Very high36 Ų3630.3 Ų30.322%0.22115%0.145CC..EExtended strand (participates in β ladder)trans-132.9146.3178.662.60000112.2Q123 F140 K147 K148Q123-T142 PolarHBondContact N-O 3.39Å; Q123-T142 PolarHBondContact O-N 3.47Å; F140-T142 HydrophobicContact CD1-CG2 4.19Å; F140-T142 HydrophobicContact CE1-CG2 3.46Å; F140-T142 VanDerWaalsContact CE1-CG2 3.46Å; F140-T142 HydrophobicContact CE2-CG2 4.18Å; F140-T142 HydrophobicContact CZ-CG2 3.45Å; F140-T142 VanDerWaalsContact CZ-CG2 3.45Å; T142-K147 VanDerWaalsContact CA-O 3.32Å; T142-K147 WeakPolarHBondContact CA-O 3.24Å; T142-K148 HydrophobicContact CG2-CB 4.28Å; T142-K148 HydrophobicContact CG2-CG 3.96Å
143D95.9Very high96.2Very high11 Ų1130 Ų306%0.05914%0.144CC..  trans-105170.9166.172.916000113.1M22 L23 L122 H145 G146 K147M22-D143 HydrophobicContact CB-CB 4.14Å; M22-D143 PolarHBondContact N-OD2 2.84Å; L23-D143 HydrophobicContact CB-CB 4.06Å; L23-D143 PolarHBondContact N-OD2 3.09Å; L23-D143 VanDerWaalsContact N-OD2 3.17Å; L122-D143 HydrophobicContact CD2-CB 3.77Å; D143-H145 PolarHBondContact O-N 2.84Å; D143-H145 WeakPolarHBondContact OD1-CA 3.48Å; D143-H145 PolarHBondContact OD1-N 3.12Å; D143-H145 VanDerWaalsContact OD1-N 3.08Å; D143-G146 PolarHBondContact O-N 3.18Å; D143-G146 PolarHBondContact OD1-N 3.27Å; D143-K147 PolarHBondContact N-O 3.23Å; D143-K147 VanDerWaalsContact N-O 3.12Å; D143-K147 WeakPolarHBondContact OD1-CB 3.49Å; D143-K147 PolarHBondContact OD1-N 3.47Å
144E90.9Very high96.7Very high153 Ų15330.4 Ų30.472%0.71515%0.146SC*.THydrogen-bonded Turntrans-68-19.3-179-62.7-176.6167.500113.4G146E144-G146 VanDerWaalsContact C-N 3.26Å
145H89.5Confident97Very high86 Ų8622.4 Ų22.440%0.39812%0.116SC..THydrogen-bonded Turntrans-882.3177.1-61.8-56.6000112.8L19 D143L19-H145 VanDerWaalsContact CD1-CE1 3.41Å; L19-H145 WeakPolarHBondContact CD1-CE1 3.36Å; L19-H145 HydrophobicContact CD2-CB 4.32Å; D143-H145 PolarHBondContact O-N 2.84Å; D143-H145 WeakPolarHBondContact OD1-CA 3.48Å; D143-H145 PolarHBondContact OD1-N 3.12Å; D143-H145 VanDerWaalsContact OD1-N 3.08Å
146G91.5Very high97.2Very high29 Ų2922.1 Ų22.130%0.29911%0.112SC..  trans90.24.6172.800000114.5D143 E144 K148D143-G146 PolarHBondContact O-N 3.18Å; D143-G146 PolarHBondContact OD1-N 3.27Å; E144-G146 VanDerWaalsContact C-N 3.26Å; G146-K148 WeakPolarHBondContact O-CE 3.33Å; G146-K148 WeakPolarHBondContact O-CG 3.27Å; G146-K148 PolarHBondContact O-NZ 2.74Å
147K96.6Very high97.2Very high60 Ų6022.4 Ų22.426%0.26111%0.114SC..  trans-68138.8171.7-174.1171.6178.6-175.20109.8A21 L23 T142 D143A21-K147 HydrophobicContact CB-CD 4.32Å; L23-K147 HydrophobicContact CB-CD 4.26Å; L23-K147 HydrophobicContact CD2-CD 4.02Å; L23-K147 HydrophobicContact CD2-CG 4.36Å; L23-K147 WeakPolarHBondContact O-CD 3.46Å; L23-K147 PolarHBondContact O-NZ 2.92Å; T142-K147 VanDerWaalsContact CA-O 3.32Å; T142-K147 WeakPolarHBondContact CA-O 3.24Å; D143-K147 PolarHBondContact N-O 3.23Å; D143-K147 VanDerWaalsContact N-O 3.12Å; D143-K147 WeakPolarHBondContact OD1-CB 3.49Å; D143-K147 PolarHBondContact OD1-N 3.47Å
148K97.8Very high97.2Very high50 Ų5022.4 Ų22.422%0.21711%0.114CC..EExtended strand (participates in β ladder)trans-137132.1-173.2-49.4172.4-145.9-58.20109.9F140 V141 T142 G146 P184 T187 E188F140-K148 HydrophobicContact CE2-CB 3.86Å; F140-K148 HydrophobicContact CZ-CB 4.13Å; F140-K148 HydrophobicContact CZ-CD 4.2Å; F140-K148 HydrophobicContact CZ-CG 4.29Å; V141-K148 WeakPolarHBondContact O-CA 3.34Å; T142-K148 HydrophobicContact CG2-CB 4.28Å; T142-K148 HydrophobicContact CG2-CG 3.96Å; G146-K148 WeakPolarHBondContact O-CE 3.33Å; G146-K148 WeakPolarHBondContact O-CG 3.27Å; G146-K148 PolarHBondContact O-NZ 2.74Å; K148-P184 HydrophobicContact CD-CB 3.72Å; K148-P184 HydrophobicContact CD-CG 3.69Å; K148-T187 HydrophobicContact CB-CG2 4.25Å; K148-E188 PolarHBondContact O-N 3.27Å
149V98.8Very high97.2Very high0 Ų022.4 Ų22.40%011%0.114CC..EExtended strand (participates in β ladder)trans-135.9152.8175.1-49.30000109.5L23 V25 F140 V141 F151 E188 F190L23-V149 HydrophobicContact CD1-CG2 4.13Å; L23-V149 HydrophobicContact CD2-CG1 3.56Å; L23-V149 HydrophobicContact CD2-CG2 4.04Å; V25-V149 HydrophobicContact CG2-CG1 4.23Å; V25-V149 HydrophobicContact CG2-CG2 4.22Å; F140-V149 CarbonylContact C-O 3.59Å; F140-V149 WeakPolarHBondContact CA-O 3.31Å; F140-V149 WeakPolarHBondContact CD2-O 3.21Å; V141-V149 HydrophobicContact CB-CG2 3.83Å; V141-V149 HydrophobicContact CG2-CG2 4.32Å; V141-V149 PolarHBondContact N-O 3.35Å; V141-V149 PolarHBondContact O-N 2.91Å; V149-F151 HydrophobicContact CG2-CE2 3.89Å; V149-F151 HydrophobicContact CG2-CZ 4.21Å; V149-E188 CarbonylContact C-O 3.52Å; V149-E188 VanDerWaalsContact CA-O 3.29Å; V149-E188 WeakPolarHBondContact CA-O 3.26Å; V149-E188 HydrophobicContact CB-CB 4.38Å; V149-E188 HydrophobicContact CG1-CB 4.04Å; V149-F190 HydrophobicContact CB-CD2 4Å; V149-F190 HydrophobicContact CB-CE2 3.81Å; V149-F190 HydrophobicContact CG1-CD2 4.5Å; V149-F190 HydrophobicContact CG1-CE2 3.8Å
150V98.9Very high97.1Very high0 Ų022.4 Ų22.40%011%0.114CC..EExtended strand (participates in β ladder)trans-127.4126.517065.70000109.8C138 Y139 F140 L180 L183 T187 E188 V189 F190 I235C138-V150 HydrophobicContact CB-CG2 4.12Å; Y139-V150 WeakPolarHBondContact O-CA 3.44Å; F140-V150 HydrophobicContact CB-CG2 4.49Å; F140-V150 HydrophobicContact CD2-CB 4.38Å; V150-L180 HydrophobicContact CG2-CD2 4.29Å; V150-L183 HydrophobicContact CB-CD1 4.17Å; V150-L183 HydrophobicContact CG1-CD1 4.33Å; V150-L183 HydrophobicContact CG2-CD1 4.16Å; V150-T187 HydrophobicContact CB-CG2 4.04Å; V150-T187 HydrophobicContact CG1-CG2 3.95Å; V150-E188 PolarHBondContact N-O 2.79Å; V150-V189 HydrophobicContact CG1-CB 4.37Å; V150-V189 HydrophobicContact CG1-CG1 4.48Å; V150-V189 HydrophobicContact CG1-CG2 3.92Å; V150-F190 PolarHBondContact O-N 3.12Å; V150-I235 HydrophobicContact CG1-CD1 4.42Å
151F98.9Very high97.1Very high1 Ų122 Ų220%0.00411%0.114CC..EExtended strand (participates in β ladder)trans-88.7106.1167.5-59.4-79.5000107.6V25 Y37 L39 I50 C138 Y139 V141 V149 F190V25-F151 HydrophobicContact CG1-CE1 3.79Å; V25-F151 HydrophobicContact CG1-CZ 3.95Å; V25-F151 HydrophobicContact CG2-CZ 3.94Å; Y37-F151 HydrophobicContact CD1-CE1 4.29Å; Y37-F151 AromaticContact CD2-CD1 3.76Å; Y37-F151 HydrophobicContact CD2-CD1 3.76Å; Y37-F151 AromaticContact CD2-CE1 3.99Å; Y37-F151 HydrophobicContact CD2-CE1 3.99Å; Y37-F151 HydrophobicContact CE2-CD1 4.34Å; Y37-F151 AromaticContact CG-CD1 3.99Å; Y37-F151 HydrophobicContact CG-CD1 3.99Å; Y37-F151 AromaticContact CG-CE1 3.7Å; Y37-F151 HydrophobicContact CG-CE1 3.7Å; L39-F151 HydrophobicContact CB-CE2 4.45Å; L39-F151 HydrophobicContact CB-CZ 4.16Å; L39-F151 HydrophobicContact CD1-CE2 4.33Å; L39-F151 HydrophobicContact CD1-CZ 4.25Å; L39-F151 HydrophobicContact CD2-CE2 4.22Å; I50-F151 HydrophobicContact CB-CD1 4.22Å; I50-F151 HydrophobicContact CB-CG 4.48Å; I50-F151 HydrophobicContact CD1-CD1 4.36Å; I50-F151 HydrophobicContact CD1-CD2 4.43Å; I50-F151 HydrophobicContact CD1-CE1 3.94Å; I50-F151 HydrophobicContact CD1-CE2 4.01Å; I50-F151 HydrophobicContact CD1-CZ 3.74Å; I50-F151 HydrophobicContact CG1-CD1 3.86Å; I50-F151 HydrophobicContact CG1-CD2 3.98Å; I50-F151 HydrophobicContact CG1-CE1 3.96Å; I50-F151 HydrophobicContact CG1-CE2 4.07Å; I50-F151 HydrophobicContact CG1-CG 3.86Å; I50-F151 HydrophobicContact CG1-CZ 4.06Å; I50-F151 HydrophobicContact CG2-CB 4.01Å; I50-F151 HydrophobicContact CG2-CD1 4.02Å; I50-F151 HydrophobicContact CG2-CG 4.06Å; C138-F151 VanDerWaalsContact CA-O 3.26Å; C138-F151 WeakPolarHBondContact CA-O 3.38Å; Y139-F151 PolarHBondContact N-O 2.96Å; Y139-F151 PolarHBondContact O-N 3.27Å; V141-F151 HydrophobicContact CG2-CD2 4.1Å; V141-F151 HydrophobicContact CG2-CE2 3.9Å; V149-F151 HydrophobicContact CG2-CE2 3.89Å; V149-F151 HydrophobicContact CG2-CZ 4.21Å; F151-F190 WeakPolarHBondContact CA-O 3.5Å; F151-F190 HydrophobicContact CD1-CB 3.71Å; F151-F190 HydrophobicContact CD1-CG 4.37Å; F151-F190 HydrophobicContact CE1-CB 4Å; F151-F190 HydrophobicContact CE1-CD2 4.32Å; F151-F190 HydrophobicContact CE1-CG 4.18Å
152S98.8Very high96.8Very high0 Ų022.1 Ų22.10%012%0.115CC..EExtended strand (participates in β ladder)trans-93.5-6.1-169.753.30000114.2H136 D154 T155 L156 F190 C191H136-S152 PolarHBondContact CE1-O 3.01Å; S152-D154 PolarHBondContact O-N 3.13Å; S152-T155 PolarHBondContact O-N 2.87Å; S152-L156 WeakPolarHBondContact CB-O 3.5Å; S152-L156 PolarHBondContact OG-O 2.93Å; S152-F190 PolarHBondContact N-O 3.03Å; S152-F190 PolarHBondContact OG-O 2.82Å; S152-C191 WeakPolarHBondContact OG-CA 3.46Å
153G98.5Very high96.2Very high2 Ų224.7 Ų24.72%0.02112%0.121CC..EExtended strand (participates in β ladder)trans47.3-124.8-172.100000110.1G192G153-G192 PolarHBondContact O-N 3.38Å
154D98.1Very high95.8Very high8 Ų828.4 Ų28.44%0.04314%0.136CC..THydrogen-bonded Turntrans-104.814.3-176.3-78.823.3000112.5H81 H132 H136 S152 F157 G162 H193H81-D154 IonicContact CE1-OD1 2.69Å; H81-D154 PolarHBondContact CE1-OD1 3.07Å; H81-D154 IonicContact NE2-OD1 3.22Å; H81-D154 PolarHBondContact NE2-OD1 3.28Å; H81-D154 IonicContact NE2-OD2 2.96Å; H132-D154 WeakPolarHBondContact CD2-CB 3.45Å; H132-D154 IonicContact CE1-OD2 2.76Å; H132-D154 WeakPolarHBondContact NE2-CB 3.23Å; H132-D154 IonicContact NE2-OD2 2.65Å; H136-D154 PolarHBondContact NE2-N 3.21Å; S152-D154 PolarHBondContact O-N 3.13Å; D154-F157 HydrophobicContact CB-CE2 4.46Å; D154-F157 HydrophobicContact CB-CZ 3.87Å; D154-F157 VanDerWaalsContact CG-CZ 3.49Å; D154-F157 WeakPolarHBondContact OD1-CZ 3.22Å; D154-G162 WeakPolarHBondContact O-CA 3.44Å; D154-G162 PolarHBondContact O-N 3.34Å; D154-H193 IonicContact OD1-CD2 3.2Å; D154-H193 PolarHBondContact OD1-CD2 3.09Å; D154-H193 VanDerWaalsContact OD1-CD2 3.25Å; D154-H193 IonicContact OD1-NE2 3.11Å; D154-H193 IonicContact OD2-CD2 3.33Å; D154-H193 PolarHBondContact OD2-CD2 3.38Å; D154-H193 IonicContact OD2-NE2 3.35Å; D154-H193 PolarHBondContact OD2-NE2 2.94Å
155T98.3Very high95.2Very high0 Ų027.1 Ų27.10%013%0.129CC..THydrogen-bonded Turntrans-78.7-56.9171.9-63.80000111T129 H136 S152 C161 G162 M172 L176 L180T129-T155 WeakPolarHBondContact CB-OG1 3.38Å; T129-T155 HydrophobicContact CG2-CG2 4.09Å; T129-T155 PolarHBondContact OG1-OG1 3.11Å; H136-T155 PolarHBondContact CE1-OG1 2.96Å; H136-T155 PolarHBondContact ND1-OG1 3.12Å; S152-T155 PolarHBondContact O-N 2.87Å; T155-C161 WeakPolarHBondContact O-CA 3.49Å; T155-C161 WeakPolarHBondContact O-CB 3.35Å; T155-G162 PolarHBondContact O-N 2.81Å; T155-M172 HydrophobicContact CG2-SD 4.19Å; T155-L176 HydrophobicContact CG2-CD2 4.05Å; T155-L180 HydrophobicContact CG2-CD1 4.07Å
156L98.7Very high95.1Very high0 Ų026.2 Ų26.20%013%0.125CC..EExtended strand (participates in β ladder)trans-117.9119.9-178.1172.365.5000108.9S152 L176 L180 V189 C191 I235 E238 N242 M245S152-L156 WeakPolarHBondContact CB-O 3.5Å; S152-L156 PolarHBondContact OG-O 2.93Å; L156-L176 HydrophobicContact CB-CD2 3.89Å; L156-L176 HydrophobicContact CD1-CD2 4.09Å; L156-L180 HydrophobicContact CB-CD1 3.79Å; L156-L180 HydrophobicContact CD2-CD1 4.07Å; L156-V189 HydrophobicContact CD2-CG1 4.02Å; L156-V189 HydrophobicContact CD2-CG2 4.28Å; L156-V189 HydrophobicContact CG-CG1 4.29Å; L156-C191 WeakPolarHBondContact O-CB 3.47Å; L156-I235 HydrophobicContact CD2-CD1 4.14Å; L156-E238 HydrophobicContact CD2-CG 4.47Å; L156-N242 VanDerWaalsContact CD1-ND2 3.29Å; L156-N242 WeakPolarHBondContact CD1-ND2 3.32Å; L156-M245 HydrophobicContact CD1-CG 4.5Å; L156-M245 HydrophobicContact CD1-SD 3.98Å; L156-M245 HydrophobicContact CD2-SD 4.39Å
157F98.7Very high94.8Very high7 Ų726 Ų263%0.03112%0.122CC..EExtended strand (participates in β ladder)trans-103162.1168.4-65.2-68.6000109.7D154 A159 G160 C191 H193 Y195 N199 N242D154-F157 HydrophobicContact CB-CE2 4.46Å; D154-F157 HydrophobicContact CB-CZ 3.87Å; D154-F157 VanDerWaalsContact CG-CZ 3.49Å; D154-F157 WeakPolarHBondContact OD1-CZ 3.22Å; F157-A159 PolarHBondContact O-N 3.05Å; F157-A159 VanDerWaalsContact O-N 3.11Å; F157-G160 PolarHBondContact N-O 3.3Å; F157-G160 PolarHBondContact O-N 2.88Å; F157-G160 VanDerWaalsContact O-N 3.1Å; F157-C191 HydrophobicContact CD1-CB 3.7Å; F157-C191 HydrophobicContact CE1-CB 4.4Å; F157-C191 HydrophobicContact CG-CB 4.49Å; F157-H193 HydrophobicContact CD1-CB 4.46Å; F157-H193 HydrophobicContact CE1-CB 3.81Å; F157-H193 AromaticContact CE1-CD2 3.87Å; F157-H193 HydrophobicContact CZ-CB 4.45Å; F157-H193 AromaticContact CZ-CD2 3.96Å; F157-Y195 HydrophobicContact CD1-CD2 4.08Å; F157-Y195 HydrophobicContact CD2-CD2 4.12Å; F157-Y195 AromaticContact CE1-CD2 3.93Å; F157-Y195 HydrophobicContact CE1-CD2 3.93Å; F157-Y195 HydrophobicContact CE1-CE2 4.02Å; F157-Y195 AromaticContact CE2-CD2 3.92Å; F157-Y195 HydrophobicContact CE2-CD2 3.92Å; F157-Y195 HydrophobicContact CE2-CE2 4.05Å; F157-Y195 HydrophobicContact CG-CD2 4.2Å; F157-Y195 AromaticContact CZ-CD2 3.83Å; F157-Y195 HydrophobicContact CZ-CD2 3.83Å; F157-Y195 AromaticContact CZ-CE2 3.68Å; F157-Y195 HydrophobicContact CZ-CE2 3.68Å; F157-N199 WeakPolarHBondContact CB-ND2 3.5Å; F157-N242 PolarHBondContact O-ND2 3.38Å
158I98.6Very high94.5Very high0 Ų026.5 Ų26.50%013%0.13CC..THydrogen-bonded Turntrans-59.5120.5169-55.6-179.5000108.4G160 T196 N199 T230 V231 E238 I241I158-G160 PolarHBondContact O-N 2.89Å; I158-T196 HydrophobicContact CB-CG2 4.07Å; I158-T196 WeakPolarHBondContact CB-OG1 3.41Å; I158-T196 HydrophobicContact CG2-CG2 3.63Å; I158-N199 VanDerWaalsContact O-CB 3.31Å; I158-N199 WeakPolarHBondContact O-CB 3.41Å; I158-N199 PolarHBondContact O-ND2 3.39Å; I158-T230 WeakPolarHBondContact CD1-O 3.42Å; I158-V231 HydrophobicContact CD1-CG1 3.89Å; I158-E238 WeakPolarHBondContact CA-OE1 3.45Å; I158-E238 WeakPolarHBondContact CG2-OE1 3.43Å; I158-I241 HydrophobicContact CG2-CD1 4.41Å
159A98.3Very high94.3Very high0 Ų027.3 Ų27.30%015%0.146CC..THydrogen-bonded Turntrans56.619.6-175.600000115.9F157 N199 L200 E238 I241 P243F157-A159 PolarHBondContact O-N 3.05Å; F157-A159 VanDerWaalsContact O-N 3.11Å; A159-N199 HydrophobicContact CB-CB 4.08Å; A159-N199 WeakPolarHBondContact O-CB 3.13Å; A159-L200 HydrophobicContact CB-CD2 3.6Å; A159-L200 HydrophobicContact CB-CG 3.79Å; A159-E238 PolarHBondContact N-OE2 2.91Å; A159-I241 HydrophobicContact CB-CD1 4.29Å; A159-I241 HydrophobicContact CB-CG1 4.32Å; A159-P243 WeakPolarHBondContact O-CD 3.48Å
160G97.5Very high94.1Very high0 Ų033 Ų330%017%0.173CC..EExtended strand (participates in β ladder)trans-152.3-176.7-179.700000114.2F157 I158 N242F157-G160 PolarHBondContact N-O 3.3Å; F157-G160 PolarHBondContact O-N 2.88Å; F157-G160 VanDerWaalsContact O-N 3.1Å; I158-G160 PolarHBondContact O-N 2.89Å; G160-N242 PolarHBondContact N-ND2 2.95Å; G160-N242 PolarHBondContact O-ND2 2.89Å
161C97.7Very high94Very high20 Ų2036.4 Ų36.414%0.13519%0.189CC..EExtended strand (participates in β ladder)trans-140.6165.5172.670.70000111.2T155 M172 L176 F244T155-C161 WeakPolarHBondContact O-CA 3.49Å; T155-C161 WeakPolarHBondContact O-CB 3.35Å; C161-M172 HydrophobicContact CB-CE 4.23Å; C161-M172 HydrophobicContact CB-CG 4.43Å; C161-M172 HydrophobicContact CB-SD 4.08Å; C161-L176 HydrophobicContact CB-CD1 3.7Å; C161-F244 HydrophobicContact CB-CB 4.31Å; C161-F244 HydrophobicContact CB-CD2 4.2Å; C161-F244 HydrophobicContact CB-CG 4.2Å; C161-F244 VanDerWaalsContact SG-CG 3.54Å
162G92.5Very high94Very high1 Ų136.6 Ų36.61%0.0119%0.19CC..  trans-62.2148.3176.500000113.9D154 T155 F164 M172D154-G162 WeakPolarHBondContact O-CA 3.44Å; D154-G162 PolarHBondContact O-N 3.34Å; T155-G162 PolarHBondContact O-N 2.81Å; G162-F164 WeakPolarHBondContact O-CD1 3.32Å; G162-F164 WeakPolarHBondContact O-CE1 3.47Å; G162-M172 WeakPolarHBondContact O-CE 3.37Å
163R86.2Confident93.9Very high90 Ų9040 Ų4034%0.3420%0.203SC..  trans-65.7149.1165.2-64.4-167.5-168163.315.1111H132 F165 Q411H132-R163 VanDerWaalsContact CA-O 3.26Å; H132-R163 WeakPolarHBondContact CA-O 3.25Å; H132-R163 PolarHBondContact ND1-O 3.27Å; R163-F165 HydrophobicContact CB-CD2 4.43Å; R163-F165 HydrophobicContact CB-CE2 4.09Å; R163-F165 HydrophobicContact CB-CZ 4.44Å; R163-F165 PolarHBondContact O-N 2.92Å; R163-Q411 VanDerWaalsContact CZ-CD 3.44Å; R163-Q411 VanDerWaalsContact NE-OE1 3.15Å
164F88.1Confident93.9Very high89 Ų8941.8 Ų41.839%0.3921%0.214SC..  trans-92.976.9-171.9-50.1-8.7000110.6C131 G162 A169 M172C131-F164 VanDerWaalsContact SG-CB 3.6Å; C131-F164 WeakPolarHBondContact SG-CD1 3.42Å; C131-F164 WeakPolarHBondContact SG-CG 3.45Å; G162-F164 WeakPolarHBondContact O-CD1 3.32Å; G162-F164 WeakPolarHBondContact O-CE1 3.47Å; F164-A169 HydrophobicContact CE2-CB 3.81Å; F164-M172 HydrophobicContact CD1-CB 4.5Å; F164-M172 HydrophobicContact CD1-CE 3.89Å; F164-M172 HydrophobicContact CE1-CB 3.84Å; F164-M172 HydrophobicContact CE1-CE 3.67Å; F164-M172 HydrophobicContact CE1-CG 3.72Å; F164-M172 HydrophobicContact CZ-CB 3.85Å; F164-M172 HydrophobicContact CZ-CG 3.97Å
165F77.9Confident93.9Very high127 Ų12741.4 Ų41.456%0.55721%0.212SC*.SBendtrans-75.8-33-180-69.3-71.5000113.2H78 H132 R163H78-F165 AromaticContact CE1-CD2 3.9Å; H132-F165 AromaticContact CE1-CD2 3.73Å; H132-F165 AromaticContact CE1-CE2 3.84Å; H132-F165 AromaticContact ND1-CD2 3.86Å; H132-F165 WeakPolarHBondContact O-CB 3.43Å; R163-F165 HydrophobicContact CB-CD2 4.43Å; R163-F165 HydrophobicContact CB-CE2 4.09Å; R163-F165 HydrophobicContact CB-CZ 4.44Å; R163-F165 PolarHBondContact O-N 2.92Å
166E87.7Confident93.9Very high66 Ų6641.6 Ų41.631%0.30821%0.213SC..SBendtrans-131.817.2-171.4-53.6-172.6164.300114H77 R103 C131 R134H77-E166 IonicContact CE1-OE1 3.14Å; H77-E166 PolarHBondContact CE1-OE1 3.01Å; H77-E166 VanDerWaalsContact CE1-OE1 3.25Å; H77-E166 IonicContact NE2-OE1 3.93Å; R103-E166 IonicContact CZ-OE1 3.45Å; R103-E166 IonicContact CZ-OE2 3.75Å; R103-E166 IonicContact NH1-OE1 3.27Å; R103-E166 PolarHBondContact NH1-OE1 3.05Å; R103-E166 IonicContact NH1-OE2 2.69Å; R103-E166 PolarHBondContact NH1-OE2 2.78Å; R103-E166 IonicContact NH2-OE1 2.73Å; R103-E166 IonicContact NH2-OE2 3.24Å; R103-E166 PolarHBondContact NH2-OE2 2.92Å; C131-E166 CarbonylContact O-C 3.59Å; C131-E166 PolarHBondContact O-N 3.35Å; R134-E166 HydrophobicContact CB-CB 4.28Å; R134-E166 WeakPolarHBondContact CB-OE2 3.35Å; R134-E166 PolarHBondContact N-OE2 3.49Å
167G84.8Confident93.9Very high24 Ų2442.6 Ų42.625%0.24722%0.218CC..SBendtrans-158.9-165.4-178.100000114.1C131 E171C131-G167 PolarHBondContact O-N 3.19Å; G167-E171 VanDerWaalsContact C-OE2 3.32Å; G167-E171 WeakPolarHBondContact CA-OE2 3.42Å
168T90.5Very high93.8Very high71 Ų7147 Ų4744%0.43624%0.239SC..  trans-118.8162.7-165.4680000112.1C131 Q170 E171 M172C131-T168 PolarHBondContact SG-O 2.73Å; T168-Q170 PolarHBondContact O-N 2.69Å; T168-E171 PolarHBondContact N-OE2 2.83Å; T168-E171 PolarHBondContact O-N 3.4Å; T168-E171 WeakPolarHBondContact OG1-CG 3.45Å; T168-E171 PolarHBondContact OG1-N 3.02Å; T168-E171 PolarHBondContact OG1-OE2 3.43Å; T168-M172 PolarHBondContact O-N 3.27Å; T168-M172 VanDerWaalsContact O-N 3.08Å
169A93.4Very high93.8Very high67 Ų6749.5 Ų49.555%0.55425%0.25SC*.Hα-helixtrans-58.6-34.4172.100000112.4F164 M172 Y173F164-A169 HydrophobicContact CE2-CB 3.81Å; A169-M172 PolarHBondContact O-N 3.18Å; A169-Y173 WeakPolarHBondContact O-CB 3.24Å; A169-Y173 PolarHBondContact O-N 2.81Å
170Q94.4Very high93.9Very high121 Ų12149.5 Ų49.557%0.56525%0.25SC*.Hα-helixtrans-65.8-40.5176.8-174.160.952.900111.7T168 Y173 T174T168-Q170 PolarHBondContact O-N 2.69Å; Q170-Y173 WeakPolarHBondContact O-CB 3.43Å; Q170-Y173 PolarHBondContact O-N 3.31Å; Q170-T174 PolarHBondContact O-N 2.69Å; Q170-T174 PolarHBondContact O-OG1 3.17Å
171E97Very high93.9Very high70 Ų7050 Ų5033%0.32725%0.254SS..Hα-helixtrans-67.8-38.4176.6-68.4168.4142.500111.8P130 C131 G167 T168 T174 S175P130-E171 WeakPolarHBondContact O-CB 3.43Å; C131-E171 HydrophobicContact CB-CB 4.25Å; G167-E171 VanDerWaalsContact C-OE2 3.32Å; G167-E171 WeakPolarHBondContact CA-OE2 3.42Å; T168-E171 PolarHBondContact N-OE2 2.83Å; T168-E171 PolarHBondContact O-N 3.4Å; T168-E171 WeakPolarHBondContact OG1-CG 3.45Å; T168-E171 PolarHBondContact OG1-N 3.02Å; T168-E171 PolarHBondContact OG1-OE2 3.43Å; E171-T174 PolarHBondContact O-N 3.14Å; E171-S175 WeakPolarHBondContact O-CB 3.39Å; E171-S175 PolarHBondContact O-N 3.25Å; E171-S175 PolarHBondContact O-OG 3.46Å
172M97.8Very high93.9Very high6 Ų655 Ų553%0.0328%0.279CS..Hα-helixtrans-64.2-42.5172.7-172.658.880.100111.4C131 T155 C161 G162 F164 T168 A169 S175 L176C131-M172 HydrophobicContact CB-CB 4.11Å; C131-M172 HydrophobicContact CB-CE 3.91Å; T155-M172 HydrophobicContact CG2-SD 4.19Å; C161-M172 HydrophobicContact CB-CE 4.23Å; C161-M172 HydrophobicContact CB-CG 4.43Å; C161-M172 HydrophobicContact CB-SD 4.08Å; G162-M172 WeakPolarHBondContact O-CE 3.37Å; F164-M172 HydrophobicContact CD1-CB 4.5Å; F164-M172 HydrophobicContact CD1-CE 3.89Å; F164-M172 HydrophobicContact CE1-CB 3.84Å; F164-M172 HydrophobicContact CE1-CE 3.67Å; F164-M172 HydrophobicContact CE1-CG 3.72Å; F164-M172 HydrophobicContact CZ-CB 3.85Å; F164-M172 HydrophobicContact CZ-CG 3.97Å; T168-M172 PolarHBondContact O-N 3.27Å; T168-M172 VanDerWaalsContact O-N 3.08Å; A169-M172 PolarHBondContact O-N 3.18Å; M172-S175 PolarHBondContact O-N 3.42Å; M172-L176 HydrophobicContact CG-CD1 3.89Å; M172-L176 HydrophobicContact CG-CG 4.11Å; M172-L176 WeakPolarHBondContact O-CG 3.43Å; M172-L176 PolarHBondContact O-N 3.28Å; M172-L176 HydrophobicContact SD-CD1 3.91Å; M172-L176 HydrophobicContact SD-CD2 4.08Å; M172-L176 HydrophobicContact SD-CG 3.74Å
173Y97.7Very high94.2Very high70 Ų7055.9 Ų55.928%0.27528%0.284SS..Hα-helixtrans-56.9-51.9175.4-178.7-85000111.6A169 Q170 S175 L176 I177 E178 V247 E248A169-Y173 WeakPolarHBondContact O-CB 3.24Å; A169-Y173 PolarHBondContact O-N 2.81Å; Q170-Y173 WeakPolarHBondContact O-CB 3.43Å; Q170-Y173 PolarHBondContact O-N 3.31Å; Y173-S175 VanDerWaalsContact C-N 3.29Å; Y173-S175 PolarHBondContact O-N 3.3Å; Y173-L176 PolarHBondContact O-N 3.11Å; Y173-I177 HydrophobicContact CD1-CB 4.42Å; Y173-I177 HydrophobicContact CD1-CG1 4.5Å; Y173-I177 HydrophobicContact CD2-CG1 3.89Å; Y173-I177 HydrophobicContact CE1-CB 4.2Å; Y173-I177 HydrophobicContact CE1-CG1 4.46Å; Y173-I177 HydrophobicContact CE1-CG2 4.37Å; Y173-I177 HydrophobicContact CE2-CB 4.46Å; Y173-I177 HydrophobicContact CE2-CG1 3.89Å; Y173-I177 HydrophobicContact CG-CG1 4.22Å; Y173-I177 VanDerWaalsContact O-CB 3.31Å; Y173-I177 WeakPolarHBondContact O-CB 3.44Å; Y173-I177 WeakPolarHBondContact O-CG1 3.26Å; Y173-I177 PolarHBondContact O-N 2.96Å; Y173-E178 HydrophobicContact CE1-CG 4.3Å; Y173-V247 HydrophobicContact CD2-CG2 3.87Å; Y173-V247 HydrophobicContact CE2-CG2 3.72Å; Y173-E248 HydrophobicContact CE2-CG 4.49Å; Y173-E248 PolarHBondContact OH-OE1 3.12Å
174T98.2Very high94.8Very high40 Ų4054 Ų5425%0.24528%0.283CS..Iπ-helixtrans-58.7-41.8176.1-71.70000111.3Q170 E171 E178 K179Q170-T174 PolarHBondContact O-N 2.69Å; Q170-T174 PolarHBondContact O-OG1 3.17Å; E171-T174 PolarHBondContact O-N 3.14Å; T174-E178 VanDerWaalsContact CB-OE2 3.3Å; T174-E178 WeakPolarHBondContact CB-OE2 3.43Å; T174-E178 HydrophobicContact CG2-CB 4.38Å; T174-E178 VanDerWaalsContact CG2-OE2 3.23Å; T174-E178 WeakPolarHBondContact CG2-OE2 3.33Å; T174-E178 CarbonylContact O-C 3.57Å; T174-E178 WeakPolarHBondContact O-CA 3.26Å; T174-E178 WeakPolarHBondContact O-CB 3.07Å; T174-E178 PolarHBondContact O-N 2.69Å; T174-E178 VanDerWaalsContact O-N 3.12Å; T174-E178 PolarHBondContact OG1-OE2 3.2Å; T174-K179 PolarHBondContact O-N 2.8Å
175S98.4Very high95.3Very high1 Ų155.7 Ų55.71%0.00729%0.292CS..Iπ-helixtrans-64.6-47.5179-63.10000112.7T129 P130 E171 M172 Y173 K179 L180T129-S175 VanDerWaalsContact CA-OG 3.31Å; T129-S175 WeakPolarHBondContact CA-OG 3.32Å; P130-S175 PolarHBondContact O-OG 2.79Å; E171-S175 WeakPolarHBondContact O-CB 3.39Å; E171-S175 PolarHBondContact O-N 3.25Å; E171-S175 PolarHBondContact O-OG 3.46Å; M172-S175 PolarHBondContact O-N 3.42Å; Y173-S175 VanDerWaalsContact C-N 3.29Å; Y173-S175 PolarHBondContact O-N 3.3Å; S175-K179 WeakPolarHBondContact O-CB 3.28Å; S175-L180 WeakPolarHBondContact O-CG 3.4Å; S175-L180 PolarHBondContact O-N 3.17Å
176L98.4Very high96.2Very high3 Ų354.2 Ų54.22%0.01629%0.29CS..Iπ-helixtrans-78.3-50.6-176.9-62-175.2000112.3T155 L156 C161 M172 Y173 L180 A181 F244 M245T155-L176 HydrophobicContact CG2-CD2 4.05Å; L156-L176 HydrophobicContact CB-CD2 3.89Å; L156-L176 HydrophobicContact CD1-CD2 4.09Å; C161-L176 HydrophobicContact CB-CD1 3.7Å; M172-L176 HydrophobicContact CG-CD1 3.89Å; M172-L176 HydrophobicContact CG-CG 4.11Å; M172-L176 WeakPolarHBondContact O-CG 3.43Å; M172-L176 PolarHBondContact O-N 3.28Å; M172-L176 HydrophobicContact SD-CD1 3.91Å; M172-L176 HydrophobicContact SD-CD2 4.08Å; M172-L176 HydrophobicContact SD-CG 3.74Å; Y173-L176 PolarHBondContact O-N 3.11Å; L176-L180 HydrophobicContact CD2-CD1 4.1Å; L176-A181 WeakPolarHBondContact O-CB 3.25Å; L176-A181 PolarHBondContact O-N 3.1Å; L176-F244 HydrophobicContact CD1-CB 3.8Å; L176-M245 HydrophobicContact CB-CG 4.4Å
177I97.9Very high96.8Very high22 Ų2251 Ų5111%0.11328%0.275CS..Iπ-helixtrans-87.4-46.7-169.9-50.4-57.5000111.6Y173 A181 M245 V247Y173-I177 HydrophobicContact CD1-CB 4.42Å; Y173-I177 HydrophobicContact CD1-CG1 4.5Å; Y173-I177 HydrophobicContact CD2-CG1 3.89Å; Y173-I177 HydrophobicContact CE1-CB 4.2Å; Y173-I177 HydrophobicContact CE1-CG1 4.46Å; Y173-I177 HydrophobicContact CE1-CG2 4.37Å; Y173-I177 HydrophobicContact CE2-CB 4.46Å; Y173-I177 HydrophobicContact CE2-CG1 3.89Å; Y173-I177 HydrophobicContact CG-CG1 4.22Å; Y173-I177 VanDerWaalsContact O-CB 3.31Å; Y173-I177 WeakPolarHBondContact O-CB 3.44Å; Y173-I177 WeakPolarHBondContact O-CG1 3.26Å; Y173-I177 PolarHBondContact O-N 2.96Å; I177-A181 WeakPolarHBondContact O-CB 3.07Å; I177-M245 HydrophobicContact CD1-CB 4.35Å; I177-V247 HydrophobicContact CD1-CG2 4.46Å
178E97.7Very high97.4Very high100 Ų10052.5 Ų52.547%0.46728%0.276SS..Iπ-helixtrans-87.1-19.9-173.3-56.3176.8160.900112.7Y173 T174 N182Y173-E178 HydrophobicContact CE1-CG 4.3Å; T174-E178 VanDerWaalsContact CB-OE2 3.3Å; T174-E178 WeakPolarHBondContact CB-OE2 3.43Å; T174-E178 HydrophobicContact CG2-CB 4.38Å; T174-E178 VanDerWaalsContact CG2-OE2 3.23Å; T174-E178 WeakPolarHBondContact CG2-OE2 3.33Å; T174-E178 CarbonylContact O-C 3.57Å; T174-E178 WeakPolarHBondContact O-CA 3.26Å; T174-E178 WeakPolarHBondContact O-CB 3.07Å; T174-E178 PolarHBondContact O-N 2.69Å; T174-E178 VanDerWaalsContact O-N 3.12Å; T174-E178 PolarHBondContact OG1-OE2 3.2Å; E178-N182 PolarHBondContact O-ND2 3.43Å
179K98.5Very high97.8Very high51 Ų5149.1 Ų49.122%0.22226%0.255CS..Iπ-helixtrans-111.8-67.1178.3-62.8-171.3176.3-163.90113.3D113 I127 H128 T174 S175 N182D113-K179 IonicContact OD1-NZ 3.77Å; D113-K179 PolarHBondContact OD1-NZ 3.01Å; D113-K179 IonicContact OD2-NZ 2.92Å; D113-K179 PolarHBondContact OD2-NZ 3.01Å; D113-K179 VanDerWaalsContact OD2-NZ 3.15Å; I127-K179 HydrophobicContact CG2-CB 4.15Å; I127-K179 HydrophobicContact CG2-CD 3.91Å; H128-K179 WeakPolarHBondContact O-CD 3.39Å; H128-K179 PolarHBondContact O-NZ 2.82Å; T174-K179 PolarHBondContact O-N 2.8Å; S175-K179 WeakPolarHBondContact O-CB 3.28Å; K179-N182 PolarHBondContact O-N 3.26Å
180L98.7Very high98.1Very high0 Ų046.2 Ų46.20%023%0.23CC..G310 helixtrans-69.9-38.9-171.4-66.6179.3000112.9I127 C138 V150 T155 L156 S175 L176 N182 L183I127-L180 HydrophobicContact CD1-CD2 4.41Å; C138-L180 HydrophobicContact CB-CD2 4.3Å; V150-L180 HydrophobicContact CG2-CD2 4.29Å; T155-L180 HydrophobicContact CG2-CD1 4.07Å; L156-L180 HydrophobicContact CB-CD1 3.79Å; L156-L180 HydrophobicContact CD2-CD1 4.07Å; S175-L180 WeakPolarHBondContact O-CG 3.4Å; S175-L180 PolarHBondContact O-N 3.17Å; L176-L180 HydrophobicContact CD2-CD1 4.1Å; L180-N182 PolarHBondContact O-N 3.33Å; L180-L183 HydrophobicContact CD2-CD1 3.97Å; L180-L183 VanDerWaalsContact O-CB 3.31Å; L180-L183 WeakPolarHBondContact O-CB 3.47Å; L180-L183 WeakPolarHBondContact O-CG 3.47Å; L180-L183 PolarHBondContact O-N 2.86Å
181A98.1Very high98.3Very high10 Ų1040.5 Ų40.58%0.08320%0.203CC..G310 helixtrans-64.4-20.5176.100000113.2L176 I177 L183 K239 M245L176-A181 WeakPolarHBondContact O-CB 3.25Å; L176-A181 PolarHBondContact O-N 3.1Å; I177-A181 WeakPolarHBondContact O-CB 3.07Å; A181-L183 VanDerWaalsContact C-N 3.31Å; A181-K239 WeakPolarHBondContact O-CE 3.5Å; A181-K239 PolarHBondContact O-NZ 3.23Å; A181-M245 HydrophobicContact CB-CE 3.4Å; A181-M245 VanDerWaalsContact CB-CE 3.4Å
182N98Very high98.3Very high125 Ų12537.2 Ų37.267%0.66819%0.188SC*.G310 helixtrans-84.1-4.4176.7-76.2-32000113.4E178 K179 L180E178-N182 PolarHBondContact O-ND2 3.43Å; K179-N182 PolarHBondContact O-N 3.26Å; L180-N182 PolarHBondContact O-N 3.33Å
183L98.6Very high98.2Very high20 Ų2037 Ų3711%0.10519%0.187CC..SBendtrans-68.3154167.3-61.5178.4000110.4I127 F140 V150 L180 A181 T187 I235I127-L183 HydrophobicContact CD1-CD1 4.23Å; I127-L183 HydrophobicContact CD1-CD2 4.01Å; F140-L183 HydrophobicContact CD1-CD2 4.25Å; F140-L183 HydrophobicContact CD2-CD1 4.01Å; F140-L183 HydrophobicContact CD2-CD2 4.01Å; F140-L183 HydrophobicContact CE1-CD2 4.39Å; F140-L183 HydrophobicContact CE2-CD1 4.48Å; F140-L183 HydrophobicContact CE2-CD2 4.15Å; F140-L183 HydrophobicContact CG-CD2 4.04Å; F140-L183 HydrophobicContact CZ-CD2 4.34Å; V150-L183 HydrophobicContact CB-CD1 4.17Å; V150-L183 HydrophobicContact CG1-CD1 4.33Å; V150-L183 HydrophobicContact CG2-CD1 4.16Å; L180-L183 HydrophobicContact CD2-CD1 3.97Å; L180-L183 VanDerWaalsContact O-CB 3.31Å; L180-L183 WeakPolarHBondContact O-CB 3.47Å; L180-L183 WeakPolarHBondContact O-CG 3.47Å; L180-L183 PolarHBondContact O-N 2.86Å; A181-L183 VanDerWaalsContact C-N 3.31Å; L183-T187 HydrophobicContact CD1-CG2 4.43Å; L183-I235 HydrophobicContact CB-CG1 4.12Å; L183-I235 HydrophobicContact CD1-CD1 4.45Å
184P98.5Very high98.2Very high52 Ų5234.7 Ų34.734%0.33818%0.179SC..  trans-55.1140.7175.8-28.438.6000112.1K148 D186 T187K148-P184 HydrophobicContact CD-CB 3.72Å; K148-P184 HydrophobicContact CD-CG 3.69Å; P184-D186 VanDerWaalsContact CB-OD1 3.23Å; P184-D186 WeakPolarHBondContact CB-OD1 3.4Å; P184-D186 PolarHBondContact O-N 3.24Å; P184-D186 VanDerWaalsContact O-N 3.17Å; P184-T187 WeakPolarHBondContact O-CB 3.41Å; P184-T187 PolarHBondContact O-N 3.4Å; P184-T187 PolarHBondContact O-OG1 3.19Å
185E98.5Very high98.1Very high123 Ų12333.8 Ų33.858%0.57517%0.171SC*.THydrogen-bonded Turntrans-62.5-26.6-171.9-63.2-166.4155.600113.9T187 T234 G236 K239E185-T187 PolarHBondContact O-N 3.49Å; E185-T234 WeakPolarHBondContact O-CB 3.42Å; E185-T234 PolarHBondContact O-OG1 2.07Å; E185-G236 PolarHBondContact O-N 3.26Å; E185-K239 IonicContact OE1-NZ 3.89Å
186D98.1Very high98.1Very high96 Ų9633.8 Ų33.851%0.51317%0.171SC..THydrogen-bonded Turntrans-80.91.3176.367-37.5000113.7P184 E188P184-D186 VanDerWaalsContact CB-OD1 3.23Å; P184-D186 WeakPolarHBondContact CB-OD1 3.4Å; P184-D186 PolarHBondContact O-N 3.24Å; P184-D186 VanDerWaalsContact O-N 3.17Å; D186-E188 PolarHBondContact O-N 2.91Å
187T98.8Very high98Very high0 Ų034.6 Ų34.60%018%0.176CC..PPolyproline II helixtrans-66.6118175.9-56.80000110.3F140 K148 V150 L183 P184 E185 T234 I235F140-T187 HydrophobicContact CD2-CG2 3.89Å; F140-T187 HydrophobicContact CE2-CG2 3.61Å; K148-T187 HydrophobicContact CB-CG2 4.25Å; V150-T187 HydrophobicContact CB-CG2 4.04Å; V150-T187 HydrophobicContact CG1-CG2 3.95Å; L183-T187 HydrophobicContact CD1-CG2 4.43Å; P184-T187 WeakPolarHBondContact O-CB 3.41Å; P184-T187 PolarHBondContact O-N 3.4Å; P184-T187 PolarHBondContact O-OG1 3.19Å; E185-T187 PolarHBondContact O-N 3.49Å; T187-T234 CarbonylContact O-C 3.39Å; T187-T234 WeakPolarHBondContact O-CA 3.44Å; T187-I235 HydrophobicContact CG2-CG1 4.25Å; T187-I235 PolarHBondContact O-N 2.97Å
188E98.8Very high97.8Very high54 Ų5435.9 Ų35.925%0.25218%0.183SC..EExtended strand (participates in β ladder)trans-70.2134.2176.5-63.8176.7168.400111K148 V149 V150 D186 F190 P232 S233K148-E188 PolarHBondContact O-N 3.27Å; V149-E188 CarbonylContact C-O 3.52Å; V149-E188 VanDerWaalsContact CA-O 3.29Å; V149-E188 WeakPolarHBondContact CA-O 3.26Å; V149-E188 HydrophobicContact CB-CB 4.38Å; V149-E188 HydrophobicContact CG1-CB 4.04Å; V150-E188 PolarHBondContact N-O 2.79Å; D186-E188 PolarHBondContact O-N 2.91Å; E188-F190 HydrophobicContact CB-CD2 4.39Å; E188-F190 HydrophobicContact CB-CE2 3.71Å; E188-F190 HydrophobicContact CB-CZ 4.37Å; E188-P232 HydrophobicContact CB-CB 3.95Å; E188-P232 HydrophobicContact CB-CG 4.35Å; E188-P232 HydrophobicContact CG-CB 4.47Å; E188-P232 HydrophobicContact CG-CG 4.37Å; E188-S233 CarbonylContact C-O 3.57Å; E188-S233 VanDerWaalsContact CA-O 3.25Å; E188-S233 WeakPolarHBondContact CA-O 3.39Å
189V98.9Very high97.8Very high0 Ų032.4 Ų32.40%017%0.168CC..EExtended strand (participates in β ladder)trans-103.3124.4-178.9-179.90000110.2V150 L156 P232 S233 I235 E238V150-V189 HydrophobicContact CG1-CB 4.37Å; V150-V189 HydrophobicContact CG1-CG1 4.48Å; V150-V189 HydrophobicContact CG1-CG2 3.92Å; L156-V189 HydrophobicContact CD2-CG1 4.02Å; L156-V189 HydrophobicContact CD2-CG2 4.28Å; L156-V189 HydrophobicContact CG-CG1 4.29Å; V189-P232 VanDerWaalsContact O-CA 3.31Å; V189-P232 WeakPolarHBondContact O-CA 3.43Å; V189-P232 WeakPolarHBondContact O-CB 3.42Å; V189-S233 PolarHBondContact N-O 3.48Å; V189-S233 PolarHBondContact O-N 3.3Å; V189-I235 HydrophobicContact CG2-CD1 3.71Å; V189-I235 HydrophobicContact CG2-CG1 4.07Å; V189-E238 HydrophobicContact CG2-CG 4.44Å
190F98.9Very high97.8Very high6 Ų630 Ų303%0.02616%0.157CC..EExtended strand (participates in β ladder)trans-119.799.7176.7-67.9-82.8000109.7V25 P27 Y37 V149 V150 F151 S152 E188 V231 P232V25-F190 HydrophobicContact CB-CE1 4.12Å; V25-F190 HydrophobicContact CB-CE2 4.16Å; V25-F190 HydrophobicContact CB-CZ 3.75Å; V25-F190 HydrophobicContact CG1-CD1 3.97Å; V25-F190 HydrophobicContact CG1-CD2 4.37Å; V25-F190 HydrophobicContact CG1-CE1 3.69Å; V25-F190 HydrophobicContact CG1-CE2 4.14Å; V25-F190 HydrophobicContact CG1-CG 4.29Å; V25-F190 HydrophobicContact CG1-CZ 3.78Å; V25-F190 HydrophobicContact CG2-CE2 3.99Å; V25-F190 HydrophobicContact CG2-CZ 4.09Å; P27-F190 HydrophobicContact CG-CE1 4.3Å; Y37-F190 HydrophobicContact CD1-CB 4.36Å; Y37-F190 AromaticContact CD1-CD1 3.89Å; Y37-F190 HydrophobicContact CD1-CD1 3.89Å; Y37-F190 HydrophobicContact CD1-CG 4.41Å; Y37-F190 HydrophobicContact CE1-CB 3.88Å; Y37-F190 AromaticContact CE1-CD1 3.45Å; Y37-F190 HydrophobicContact CE1-CD1 3.45Å; Y37-F190 VanDerWaalsContact CE1-CD1 3.45Å; Y37-F190 HydrophobicContact CE1-CE1 4.39Å; Y37-F190 HydrophobicContact CE1-CG 4.07Å; Y37-F190 HydrophobicContact CE2-CB 4.01Å; V149-F190 HydrophobicContact CB-CD2 4Å; V149-F190 HydrophobicContact CB-CE2 3.81Å; V149-F190 HydrophobicContact CG1-CD2 4.5Å; V149-F190 HydrophobicContact CG1-CE2 3.8Å; V150-F190 PolarHBondContact O-N 3.12Å; F151-F190 WeakPolarHBondContact CA-O 3.5Å; F151-F190 HydrophobicContact CD1-CB 3.71Å; F151-F190 HydrophobicContact CD1-CG 4.37Å; F151-F190 HydrophobicContact CE1-CB 4Å; F151-F190 HydrophobicContact CE1-CD2 4.32Å; F151-F190 HydrophobicContact CE1-CG 4.18Å; S152-F190 PolarHBondContact N-O 3.03Å; S152-F190 PolarHBondContact OG-O 2.82Å; E188-F190 HydrophobicContact CB-CD2 4.39Å; E188-F190 HydrophobicContact CB-CE2 3.71Å; E188-F190 HydrophobicContact CB-CZ 4.37Å; F190-V231 HydrophobicContact CD1-CB 4.3Å; F190-P232 HydrophobicContact CD1-CB 4.12Å; F190-P232 HydrophobicContact CD2-CB 4.44Å; F190-P232 HydrophobicContact CE1-CB 3.69Å; F190-P232 HydrophobicContact CE1-CG 4.02Å; F190-P232 HydrophobicContact CE2-CB 4.01Å; F190-P232 HydrophobicContact CZ-CB 3.63Å; F190-P232 HydrophobicContact CZ-CG 3.83Å
191C98.6Very high97.6Very high1 Ų135.9 Ų35.91%0.00718%0.18CC..EExtended strand (participates in β ladder)trans-91.8168.4-175.661.70000113.6Y37 S152 L156 F157 H193Y37-C191 WeakPolarHBondContact CE2-O 3.49Å; Y37-C191 PolarHBondContact OH-N 3.11Å; Y37-C191 PolarHBondContact OH-O 3.03Å; S152-C191 WeakPolarHBondContact OG-CA 3.46Å; L156-C191 WeakPolarHBondContact O-CB 3.47Å; F157-C191 HydrophobicContact CD1-CB 3.7Å; F157-C191 HydrophobicContact CE1-CB 4.4Å; F157-C191 HydrophobicContact CG-CB 4.49Å; C191-H193 PolarHBondContact O-N 2.9Å; C191-H193 PolarHBondContact SG-O 3.27Å; C191-H193 VanDerWaalsContact SG-O 3.34Å
192G96.9Very high97.3Very high1 Ų139.1 Ų39.11%0.0119%0.19CC..SBendtrans-71.4-26.8-17300000115.7N34 Y35 G153N34-G192 CarbonylContact C-O 3.49Å; N34-G192 WeakPolarHBondContact CA-O 3.45Å; Y35-G192 PolarHBondContact N-O 3.24Å; G153-G192 PolarHBondContact O-N 3.38Å
193H96.9Very high97.1Very high3 Ų333.1 Ų33.11%0.01416%0.158CC..BIsolated β-bridgetrans-142.3159.4-172.3-66.3-99.2000113.3D33 N34 D80 H81 D154 F157 C191 Y195D33-H193 CarbonylContact O-C 3.57Å; D33-H193 WeakPolarHBondContact O-CA 3.33Å; D33-H193 IonicContact OD1-CE1 3.54Å; D33-H193 IonicContact OD1-CG 3.95Å; D33-H193 IonicContact OD1-ND1 3.61Å; D33-H193 PolarHBondContact OD1-ND1 2.85Å; N34-H193 PolarHBondContact ND2-CE1 3.08Å; N34-H193 PolarHBondContact ND2-NE2 3.03Å; D80-H193 IonicContact OD2-CE1 3.3Å; D80-H193 PolarHBondContact OD2-CE1 3.14Å; D80-H193 IonicContact OD2-NE2 3.46Å; D80-H193 PolarHBondContact OD2-NE2 3.39Å; H81-H193 AromaticContact CE1-NE2 3.93Å; H81-H193 AromaticContact NE2-CD2 3.85Å; H81-H193 AromaticContact NE2-NE2 3.26Å; H81-H193 PolarHBondContact NE2-NE2 2.93Å; D154-H193 IonicContact OD1-CD2 3.2Å; D154-H193 PolarHBondContact OD1-CD2 3.09Å; D154-H193 VanDerWaalsContact OD1-CD2 3.25Å; D154-H193 IonicContact OD1-NE2 3.11Å; D154-H193 IonicContact OD2-CD2 3.33Å; D154-H193 PolarHBondContact OD2-CD2 3.38Å; D154-H193 IonicContact OD2-NE2 3.35Å; D154-H193 PolarHBondContact OD2-NE2 2.94Å; F157-H193 HydrophobicContact CD1-CB 4.46Å; F157-H193 HydrophobicContact CE1-CB 3.81Å; F157-H193 AromaticContact CE1-CD2 3.87Å; F157-H193 HydrophobicContact CZ-CB 4.45Å; F157-H193 AromaticContact CZ-CD2 3.96Å; C191-H193 PolarHBondContact O-N 2.9Å; C191-H193 PolarHBondContact SG-O 3.27Å; C191-H193 VanDerWaalsContact SG-O 3.34Å; H193-Y195 HydrophobicContact CB-CD1 4.23Å; H193-Y195 HydrophobicContact CB-CD2 3.75Å; H193-Y195 HydrophobicContact CB-CE1 3.91Å; H193-Y195 HydrophobicContact CB-CE2 3.38Å; H193-Y195 HydrophobicContact CB-CG 4.13Å; H193-Y195 VanDerWaalsContact CB-CZ 3.44Å; H193-Y195 AromaticContact CD2-CE2 3.95Å; H193-Y195 PolarHBondContact CE1-OH 3.2Å; H193-Y195 AromaticContact CG-CE2 3.66Å; H193-Y195 AromaticContact CG-CZ 3.52Å; H193-Y195 VanDerWaalsContact CG-OH 3.27Å; H193-Y195 AromaticContact ND1-CZ 3.7Å; H193-Y195 PolarHBondContact ND1-OH 2.79Å; H193-Y195 PolarHBondContact O-N 3.25Å
194E96.7Very high96.8Very high20 Ų2035.3 Ų35.39%0.09317%0.168CC..  trans-88.365.6174.2-173.152.1-98.500112.5D33 Y35 T196 R224 T230D33-E194 HydrophobicContact CB-CB 4.41Å; D33-E194 PolarHBondContact O-N 3.32Å; Y35-E194 HydrophobicContact CE2-CB 3.69Å; Y35-E194 HydrophobicContact CE2-CG 4.35Å; Y35-E194 PolarHBondContact OH-OE2 2.89Å; E194-T196 WeakPolarHBondContact OE1-CB 3.42Å; E194-T196 PolarHBondContact OE1-OG1 3.11Å; E194-R224 VanDerWaalsContact CG-CZ 3.47Å; E194-R224 IonicContact OE2-NH1 3.75Å; E194-T230 WeakPolarHBondContact OE1-CB 3.48Å; E194-T230 VanDerWaalsContact OE1-CG2 3.27Å; E194-T230 WeakPolarHBondContact OE1-CG2 3.46Å; E194-T230 PolarHBondContact OE1-OG1 3.42Å; E194-T230 PolarHBondContact OE2-N 2.88Å; E194-T230 PolarHBondContact OE2-OG1 3.08Å
195Y96.7Very high96.3Very high22 Ų2235.6 Ų35.69%0.08617%0.171CC..  trans-93.52.9174.9-60.7-35.8000114.2D33 F157 H193 V197 N198 N199 M416D33-Y195 WeakPolarHBondContact OD2-CE1 3.21Å; F157-Y195 HydrophobicContact CD1-CD2 4.08Å; F157-Y195 HydrophobicContact CD2-CD2 4.12Å; F157-Y195 AromaticContact CE1-CD2 3.93Å; F157-Y195 HydrophobicContact CE1-CD2 3.93Å; F157-Y195 HydrophobicContact CE1-CE2 4.02Å; F157-Y195 AromaticContact CE2-CD2 3.92Å; F157-Y195 HydrophobicContact CE2-CD2 3.92Å; F157-Y195 HydrophobicContact CE2-CE2 4.05Å; F157-Y195 HydrophobicContact CG-CD2 4.2Å; F157-Y195 AromaticContact CZ-CD2 3.83Å; F157-Y195 HydrophobicContact CZ-CD2 3.83Å; F157-Y195 AromaticContact CZ-CE2 3.68Å; F157-Y195 HydrophobicContact CZ-CE2 3.68Å; H193-Y195 HydrophobicContact CB-CD1 4.23Å; H193-Y195 HydrophobicContact CB-CD2 3.75Å; H193-Y195 HydrophobicContact CB-CE1 3.91Å; H193-Y195 HydrophobicContact CB-CE2 3.38Å; H193-Y195 HydrophobicContact CB-CG 4.13Å; H193-Y195 VanDerWaalsContact CB-CZ 3.44Å; H193-Y195 AromaticContact CD2-CE2 3.95Å; H193-Y195 PolarHBondContact CE1-OH 3.2Å; H193-Y195 AromaticContact CG-CE2 3.66Å; H193-Y195 AromaticContact CG-CZ 3.52Å; H193-Y195 VanDerWaalsContact CG-OH 3.27Å; H193-Y195 AromaticContact ND1-CZ 3.7Å; H193-Y195 PolarHBondContact ND1-OH 2.79Å; H193-Y195 PolarHBondContact O-N 3.25Å; Y195-V197 PolarHBondContact O-N 3.17Å; Y195-N198 PolarHBondContact O-N 3.03Å; Y195-N199 WeakPolarHBondContact O-CB 3.46Å; Y195-N199 PolarHBondContact O-N 2.94Å; Y195-M416 HydrophobicContact CE1-CE 4.45Å; Y195-M416 HydrophobicContact CE1-CG 4.33Å; Y195-M416 HydrophobicContact CE1-SD 3.89Å; Y195-M416 HydrophobicContact CE2-SD 3.93Å; Y195-M416 WeakPolarHBondContact OH-CE 3.45Å; Y195-M416 PolarHBondContact OH-SD 2.79Å
196T98.1Very high95.7Very high1 Ų130.6 Ų30.61%0.00615%0.151CC..Hα-helixtrans-54.4-45-164.8-590000113.8I158 E194 N198 L200 A220 T230I158-T196 HydrophobicContact CB-CG2 4.07Å; I158-T196 WeakPolarHBondContact CB-OG1 3.41Å; I158-T196 HydrophobicContact CG2-CG2 3.63Å; E194-T196 WeakPolarHBondContact OE1-CB 3.42Å; E194-T196 PolarHBondContact OE1-OG1 3.11Å; T196-N198 PolarHBondContact O-N 2.95Å; T196-L200 HydrophobicContact CG2-CD1 3.53Å; T196-L200 HydrophobicContact CG2-CG 4.37Å; T196-L200 VanDerWaalsContact O-CB 3.27Å; T196-L200 WeakPolarHBondContact O-CB 3.46Å; T196-L200 WeakPolarHBondContact O-CD1 3.36Å; T196-L200 WeakPolarHBondContact O-CG 3.18Å; T196-L200 PolarHBondContact O-N 2.88Å; T196-A220 HydrophobicContact CG2-CB 3.86Å; T196-T230 VanDerWaalsContact CB-OG1 3.23Å; T196-T230 WeakPolarHBondContact CB-OG1 2.94Å; T196-T230 HydrophobicContact CG2-CG2 4.06Å; T196-T230 PolarHBondContact OG1-OG1 2.78Å
197V96.8Very high95.2Very high19 Ų1926.4 Ų26.412%0.11513%0.128CC..Hα-helixtrans-64.2-42179.6174.90000111.6Y195 L200 R201 L217 A220 Q221 R224Y195-V197 PolarHBondContact O-N 3.17Å; V197-L200 PolarHBondContact O-N 2.77Å; V197-R201 WeakPolarHBondContact O-CG 3.27Å; V197-R201 PolarHBondContact O-N 3.24Å; V197-L217 HydrophobicContact CG1-CD1 4.11Å; V197-A220 HydrophobicContact CG2-CB 3.86Å; V197-Q221 HydrophobicContact CG1-CG 3.94Å; V197-Q221 HydrophobicContact CG2-CG 4.33Å; V197-R224 HydrophobicContact CG2-CB 4.41Å; V197-R224 HydrophobicContact CG2-CG 3.69Å
198N92.8Very high94.7Very high49 Ų4929.9 Ų29.926%0.26215%0.15SC..Hα-helixtrans-71.1-43-179.7-77.2-8.2000111.6Y195 T196 L200 R201 Y202 D417Y195-N198 PolarHBondContact O-N 3.03Å; T196-N198 PolarHBondContact O-N 2.95Å; N198-L200 VanDerWaalsContact C-N 3.29Å; N198-L200 PolarHBondContact O-N 3.33Å; N198-R201 WeakPolarHBondContact O-CB 3.29Å; N198-R201 PolarHBondContact O-N 3.38Å; N198-R201 PolarHBondContact OD1-NH1 3.13Å; N198-Y202 PolarHBondContact O-N 3.26Å; N198-D417 PolarHBondContact ND2-OD1 2.77Å
199N97.7Very high94.3Very high28 Ų2834.5 Ų34.515%0.1518%0.177CC..Hα-helixtrans-58.3-42.3173.3-73.7-7.3000111.7F157 I158 A159 Y195 Y202 A203F157-N199 WeakPolarHBondContact CB-ND2 3.5Å; I158-N199 VanDerWaalsContact O-CB 3.31Å; I158-N199 WeakPolarHBondContact O-CB 3.41Å; I158-N199 PolarHBondContact O-ND2 3.39Å; A159-N199 HydrophobicContact CB-CB 4.08Å; A159-N199 WeakPolarHBondContact O-CB 3.13Å; Y195-N199 WeakPolarHBondContact O-CB 3.46Å; Y195-N199 PolarHBondContact O-N 2.94Å; N199-Y202 PolarHBondContact O-N 3.38Å; N199-A203 WeakPolarHBondContact O-CB 3.22Å; N199-A203 PolarHBondContact O-N 3Å
200L98.1Very high94.1Very high0 Ų035.4 Ų35.40%018%0.182CC..Hα-helixtrans-71.1-32.6177.7-74.6163.8000113.3A159 T196 V197 N198 Y202 A203 H204 V213 K216 L217 A220 I241A159-L200 HydrophobicContact CB-CD2 3.6Å; A159-L200 HydrophobicContact CB-CG 3.79Å; T196-L200 HydrophobicContact CG2-CD1 3.53Å; T196-L200 HydrophobicContact CG2-CG 4.37Å; T196-L200 VanDerWaalsContact O-CB 3.27Å; T196-L200 WeakPolarHBondContact O-CB 3.46Å; T196-L200 WeakPolarHBondContact O-CD1 3.36Å; T196-L200 WeakPolarHBondContact O-CG 3.18Å; T196-L200 PolarHBondContact O-N 2.88Å; V197-L200 PolarHBondContact O-N 2.77Å; N198-L200 VanDerWaalsContact C-N 3.29Å; N198-L200 PolarHBondContact O-N 3.33Å; L200-Y202 VanDerWaalsContact C-N 3.35Å; L200-A203 PolarHBondContact O-N 2.87Å; L200-H204 VanDerWaalsContact O-CB 3.25Å; L200-H204 WeakPolarHBondContact O-CB 3.5Å; L200-H204 PolarHBondContact O-N 3.2Å; L200-V213 HydrophobicContact CD2-CG1 4.13Å; L200-K216 HydrophobicContact CD1-CB 4.19Å; L200-K216 HydrophobicContact CD1-CG 3.74Å; L200-K216 HydrophobicContact CD2-CB 3.9Å; L200-K216 HydrophobicContact CD2-CG 3.92Å; L200-K216 HydrophobicContact CG-CG 4.5Å; L200-L217 HydrophobicContact CB-CB 3.99Å; L200-L217 HydrophobicContact CB-CD1 3.77Å; L200-L217 HydrophobicContact CB-CG 4.4Å; L200-A220 HydrophobicContact CD1-CB 3.76Å; L200-I241 HydrophobicContact CD2-CD1 4.33Å
201R95.3Very high94Very high124 Ų12440.6 Ų40.647%0.46821%0.21SC..Hα-helixtrans-62.1-45.3170-75.6172.1177.6141.9-4.2110.9V197 N198 H204 S205 L217V197-R201 WeakPolarHBondContact O-CG 3.27Å; V197-R201 PolarHBondContact O-N 3.24Å; N198-R201 WeakPolarHBondContact O-CB 3.29Å; N198-R201 PolarHBondContact O-N 3.38Å; N198-R201 PolarHBondContact OD1-NH1 3.13Å; R201-H204 PolarHBondContact O-N 2.92Å; R201-S205 PolarHBondContact O-N 3.49Å; R201-L217 HydrophobicContact CG-CD1 4.04Å; R201-L217 HydrophobicContact CG-CD2 4.32Å
202Y91.1Very high93.9Very high77 Ų7743.3 Ų43.330%0.30222%0.224SC..Hα-helixtrans-62.2-49.3175174.2-100.6000111.5N198 N199 L200 H204 S205 A206 P243 F244 W256N198-Y202 PolarHBondContact O-N 3.26Å; N199-Y202 PolarHBondContact O-N 3.38Å; L200-Y202 VanDerWaalsContact C-N 3.35Å; Y202-H204 VanDerWaalsContact C-N 3.28Å; Y202-H204 PolarHBondContact O-N 3.28Å; Y202-S205 WeakPolarHBondContact O-CA 3.38Å; Y202-S205 WeakPolarHBondContact O-CB 3.33Å; Y202-S205 PolarHBondContact O-N 3.19Å; Y202-S205 PolarHBondContact O-OG 3.04Å; Y202-A206 PolarHBondContact O-N 2.68Å; Y202-P243 HydrophobicContact CD1-CG 3.99Å; Y202-P243 HydrophobicContact CE1-CG 3.89Å; Y202-F244 HydrophobicContact CD1-CE2 4.3Å; Y202-F244 HydrophobicContact CD1-CZ 4.35Å; Y202-F244 HydrophobicContact CE1-CE1 4.48Å; Y202-F244 AromaticContact CE1-CE2 3.95Å; Y202-F244 HydrophobicContact CE1-CE2 3.95Å; Y202-F244 AromaticContact CE1-CZ 3.66Å; Y202-F244 HydrophobicContact CE1-CZ 3.66Å; Y202-W256 HydrophobicContact CE2-CZ3 4.47Å; Y202-W256 WeakPolarHBondContact OH-CZ3 3.24Å
203A93.8Very high94Very high0 Ų043.3 Ų43.30%022%0.224CC..Hα-helixtrans-56.9-41.2176.600000111.9N199 L200 S205 A206 E207 V213 P243N199-A203 WeakPolarHBondContact O-CB 3.22Å; N199-A203 PolarHBondContact O-N 3Å; L200-A203 PolarHBondContact O-N 2.87Å; A203-S205 VanDerWaalsContact C-N 3.33Å; A203-S205 PolarHBondContact O-N 2.7Å; A203-A206 PolarHBondContact O-N 2.93Å; A203-E207 PolarHBondContact O-N 2.83Å; A203-V213 HydrophobicContact CB-CG1 3.71Å; A203-V213 HydrophobicContact CB-CG2 4.26Å; A203-P243 HydrophobicContact CB-CG 3.96Å
204H92.6Very high94Very high66 Ų6645.5 Ų45.531%0.30624%0.237SC..Hα-helixtrans-66.4-37.1176.5-173.667.9000111.5L200 R201 Y202 A206 E207 P208 V213 T214 L217L200-H204 VanDerWaalsContact O-CB 3.25Å; L200-H204 WeakPolarHBondContact O-CB 3.5Å; L200-H204 PolarHBondContact O-N 3.2Å; R201-H204 PolarHBondContact O-N 2.92Å; Y202-H204 VanDerWaalsContact C-N 3.28Å; Y202-H204 PolarHBondContact O-N 3.28Å; H204-A206 VanDerWaalsContact C-N 3.33Å; H204-E207 CarbonylContact O-C 3.58Å; H204-P208 WeakPolarHBondContact O-CA 3.29Å; H204-P208 VanDerWaalsContact O-N 3.1Å; H204-V213 HydrophobicContact CB-CG1 3.89Å; H204-T214 PolarHBondContact CE1-OG1 3Å; H204-T214 PolarHBondContact ND1-OG1 2.96Å; H204-T214 VanDerWaalsContact ND1-OG1 3.12Å; H204-L217 HydrophobicContact CB-CD2 4.48Å
205S87.6Confident94.1Very high58 Ų5852.1 Ų52.141%0.40626%0.262SS..Hα-helixtrans-68.3-32174.283.20000113.1R201 Y202 A203R201-S205 PolarHBondContact O-N 3.49Å; Y202-S205 WeakPolarHBondContact O-CA 3.38Å; Y202-S205 WeakPolarHBondContact O-CB 3.33Å; Y202-S205 PolarHBondContact O-N 3.19Å; Y202-S205 PolarHBondContact O-OG 3.04Å; A203-S205 VanDerWaalsContact C-N 3.33Å; A203-S205 PolarHBondContact O-N 2.7Å
206A86.8Confident94.2Very high18 Ų1852.1 Ų52.115%0.14926%0.262CS..Hα-helixtrans-81.1-37179.700000112.4Y202 A203 H204 P243 A255Y202-A206 PolarHBondContact O-N 2.68Å; A203-A206 PolarHBondContact O-N 2.93Å; H204-A206 VanDerWaalsContact C-N 3.33Å; A206-P243 HydrophobicContact CB-CB 4.46Å; A206-A255 WeakPolarHBondContact O-CB 3.32Å
207E87.9Confident94.2Very high7 Ų753.1 Ų53.13%0.03327%0.267CS..  trans-128.269.5179.5-66-177.969.200110.6A203 H204 N209 N210 R246 H251 V252A203-E207 PolarHBondContact O-N 2.83Å; H204-E207 CarbonylContact O-C 3.58Å; E207-N209 PolarHBondContact O-N 3.27Å; E207-N210 HydrophobicContact CB-CB 3.75Å; E207-N210 WeakPolarHBondContact O-CB 3.33Å; E207-N210 PolarHBondContact O-N 3.32Å; E207-N210 PolarHBondContact OE1-ND2 3.28Å; E207-R246 IonicContact OE1-CZ 3.89Å; E207-R246 IonicContact OE1-NE 3.47Å; E207-R246 PolarHBondContact OE1-NE 3.26Å; E207-R246 IonicContact OE1-NH2 2.79Å; E207-R246 PolarHBondContact OE1-NH2 2.99Å; E207-R246 WeakPolarHBondContact OE2-CD 2.96Å; E207-R246 IonicContact OE2-NE 2.68Å; E207-R246 PolarHBondContact OE2-NE 2.98Å; E207-H251 IonicContact OE1-CD2 3.59Å; E207-H251 IonicContact OE1-NE2 3.49Å; E207-H251 PolarHBondContact OE1-NE2 3.38Å; E207-V252 VanDerWaalsContact CD-CG2 3.49Å; E207-V252 HydrophobicContact CG-CG2 3.78Å
208P87.3Confident94.2Very high73 Ų7356.4 Ų56.447%0.47429%0.287SS..THydrogen-bonded Turntrans-62.1-21.1-174.523.3-34.4000114.2H204H204-P208 WeakPolarHBondContact O-CA 3.29Å; H204-P208 VanDerWaalsContact O-N 3.1Å
209N90.2Very high94.5Very high152 Ų15258.3 Ų58.381%0.81329%0.291SS*.THydrogen-bonded Turntrans-923.8177.6-59.1-35.9000113.3E207 D211E207-N209 PolarHBondContact O-N 3.27Å; N209-D211 PolarHBondContact O-N 2.9Å
210N94.4Very high94.5Very high18 Ų1857 Ų5710%0.09628%0.284CS..  trans-87.593.1178.7-172.9-20000110.5E207 L212 V213 T214 Q240E207-N210 HydrophobicContact CB-CB 3.75Å; E207-N210 WeakPolarHBondContact O-CB 3.33Å; E207-N210 PolarHBondContact O-N 3.32Å; E207-N210 PolarHBondContact OE1-ND2 3.28Å; N210-L212 PolarHBondContact O-N 3.32Å; N210-L212 VanDerWaalsContact O-N 3.14Å; N210-L212 WeakPolarHBondContact OD1-CB 3.34Å; N210-L212 PolarHBondContact OD1-N 3.07Å; N210-L212 VanDerWaalsContact OD1-N 3.15Å; N210-V213 HydrophobicContact CB-CB 4.28Å; N210-V213 HydrophobicContact CB-CG2 3.99Å; N210-V213 WeakPolarHBondContact O-CB 3.21Å; N210-V213 PolarHBondContact O-N 2.99Å; N210-V213 PolarHBondContact OD1-N 3.22Å; N210-T214 PolarHBondContact O-N 3.37Å; N210-T214 PolarHBondContact O-OG1 2.96Å; N210-Q240 PolarHBondContact ND2-O 2.82Å
211D96.9Very high94.5Very high115 Ų11560.8 Ų60.862%0.61530%0.301SS*.Hα-helixtrans-59.5-24.5-179.2-70.6-26.7000114.1N209 R215N209-D211 PolarHBondContact O-N 2.9Å; D211-R215 WeakPolarHBondContact O-CB 3.45Å; D211-R215 WeakPolarHBondContact O-CG 3.45Å; D211-R215 PolarHBondContact O-N 3.28Å; D211-R215 PolarHBondContact O-NE 3.36Å
212L98.1Very high94.6Very high59 Ų5959.3 Ų59.331%0.30930%0.3SS..Hα-helixtrans-68.6-41.4175.6-69.4156.2000110.4N210 R215 K216 Q240 I241N210-L212 PolarHBondContact O-N 3.32Å; N210-L212 VanDerWaalsContact O-N 3.14Å; N210-L212 WeakPolarHBondContact OD1-CB 3.34Å; N210-L212 PolarHBondContact OD1-N 3.07Å; N210-L212 VanDerWaalsContact OD1-N 3.15Å; L212-R215 PolarHBondContact O-N 2.83Å; L212-K216 VanDerWaalsContact O-CB 3.29Å; L212-K216 WeakPolarHBondContact O-CB 3.29Å; L212-K216 PolarHBondContact O-N 3.24Å; L212-Q240 HydrophobicContact CD1-CB 3.98Å; L212-Q240 HydrophobicContact CD1-CG 4.34Å; L212-I241 HydrophobicContact CB-CG2 3.87Å
213V97.9Very high94.9Very high0 Ų058.4 Ų58.40%030%0.297CS..Hα-helixtrans-63-47.1174.8174.70000110.6L200 A203 H204 N210 R215 K216 L217 I241L200-V213 HydrophobicContact CD2-CG1 4.13Å; A203-V213 HydrophobicContact CB-CG1 3.71Å; A203-V213 HydrophobicContact CB-CG2 4.26Å; H204-V213 HydrophobicContact CB-CG1 3.89Å; N210-V213 HydrophobicContact CB-CB 4.28Å; N210-V213 HydrophobicContact CB-CG2 3.99Å; N210-V213 WeakPolarHBondContact O-CB 3.21Å; N210-V213 PolarHBondContact O-N 2.99Å; N210-V213 PolarHBondContact OD1-N 3.22Å; V213-R215 PolarHBondContact O-N 2.85Å; V213-K216 PolarHBondContact O-N 3.41Å; V213-L217 WeakPolarHBondContact O-CB 3.46Å; V213-L217 PolarHBondContact O-N 2.8Å; V213-I241 HydrophobicContact CG2-CB 3.97Å; V213-I241 HydrophobicContact CG2-CG2 4.3Å
214T97Very high95Very high49 Ų4962.3 Ų62.330%0.30131%0.312SS..Hα-helixtrans-59.5-44.7178.9-53.10000112.1H204 N210 L217 T218H204-T214 PolarHBondContact CE1-OG1 3Å; H204-T214 PolarHBondContact ND1-OG1 2.96Å; H204-T214 VanDerWaalsContact ND1-OG1 3.12Å; N210-T214 PolarHBondContact O-N 3.37Å; N210-T214 PolarHBondContact O-OG1 2.96Å; T214-L217 PolarHBondContact O-N 2.88Å; T214-T218 PolarHBondContact O-N 3.31Å; T214-T218 PolarHBondContact O-OG1 3.16Å; T214-T218 VanDerWaalsContact O-OG1 3.06Å
215R98.2Very high95Very high160 Ų16067 Ų6760%0.60433%0.332SS*.Hα-helixtrans-66-42.8176.3-76.3-175.4-71.3129.9-11.4112.1D211 L212 V213 L217 T218 W219D211-R215 WeakPolarHBondContact O-CB 3.45Å; D211-R215 WeakPolarHBondContact O-CG 3.45Å; D211-R215 PolarHBondContact O-N 3.28Å; D211-R215 PolarHBondContact O-NE 3.36Å; L212-R215 PolarHBondContact O-N 2.83Å; V213-R215 PolarHBondContact O-N 2.85Å; R215-L217 VanDerWaalsContact C-N 3.34Å; R215-T218 PolarHBondContact O-N 2.96Å; R215-W219 WeakPolarHBondContact O-CB 3.16Å; R215-W219 PolarHBondContact O-N 2.74Å
216K98.5Very high95.3Very high22 Ų2268.5 Ų68.510%0.09634%0.335CS..Hα-helixtrans-66-37.1178.5-166.771.4169-171.70111.6L200 L212 V213 W219 A220 E237 I241L200-K216 HydrophobicContact CD1-CB 4.19Å; L200-K216 HydrophobicContact CD1-CG 3.74Å; L200-K216 HydrophobicContact CD2-CB 3.9Å; L200-K216 HydrophobicContact CD2-CG 3.92Å; L200-K216 HydrophobicContact CG-CG 4.5Å; L212-K216 VanDerWaalsContact O-CB 3.29Å; L212-K216 WeakPolarHBondContact O-CB 3.29Å; L212-K216 PolarHBondContact O-N 3.24Å; V213-K216 PolarHBondContact O-N 3.41Å; K216-W219 HydrophobicContact CD-CD2 4.32Å; K216-W219 HydrophobicContact CD-CE3 3.65Å; K216-W219 HydrophobicContact CD-CZ3 4.03Å; K216-W219 VanDerWaalsContact CE-CZ3 3.4Å; K216-W219 HydrophobicContact CG-CE3 4.3Å; K216-W219 PolarHBondContact O-N 2.76Å; K216-A220 WeakPolarHBondContact O-CB 3.36Å; K216-A220 PolarHBondContact O-N 3.1Å; K216-E237 WeakPolarHBondContact CD-OE1 3.37Å; K216-E237 WeakPolarHBondContact CE-OE1 3.26Å; K216-E237 WeakPolarHBondContact CE-OE2 3.5Å; K216-E237 IonicContact NZ-OE1 2.9Å; K216-E237 PolarHBondContact NZ-OE1 2.62Å; K216-E237 IonicContact NZ-OE2 3.85Å; K216-E237 PolarHBondContact NZ-OE2 2.98Å; K216-I241 HydrophobicContact CB-CD1 4.48Å; K216-I241 HydrophobicContact CD-CD1 4.43Å; K216-I241 HydrophobicContact CG-CD1 3.84Å
217L98.3Very high95.6Very high21 Ų2169.5 Ų69.511%0.1135%0.347CS..Hα-helixtrans-60.1-48.817517855.8000111.2V197 L200 R201 H204 V213 T214 R215 W219 A220 Q221V197-L217 HydrophobicContact CG1-CD1 4.11Å; L200-L217 HydrophobicContact CB-CB 3.99Å; L200-L217 HydrophobicContact CB-CD1 3.77Å; L200-L217 HydrophobicContact CB-CG 4.4Å; R201-L217 HydrophobicContact CG-CD1 4.04Å; R201-L217 HydrophobicContact CG-CD2 4.32Å; H204-L217 HydrophobicContact CB-CD2 4.48Å; V213-L217 WeakPolarHBondContact O-CB 3.46Å; V213-L217 PolarHBondContact O-N 2.8Å; T214-L217 PolarHBondContact O-N 2.88Å; R215-L217 VanDerWaalsContact C-N 3.34Å; L217-W219 VanDerWaalsContact C-N 3.34Å; L217-W219 PolarHBondContact O-N 3.46Å; L217-A220 PolarHBondContact O-N 3.24Å; L217-Q221 HydrophobicContact CD1-CG 4.17Å; L217-Q221 WeakPolarHBondContact O-CG 2.91Å; L217-Q221 PolarHBondContact O-N 2.96Å
218T98Very high95.9Very high88 Ų8872.8 Ų72.854%0.5436%0.363SS..Hα-helixtrans-59.5-46.1177.3-54.40000111.1T214 R215 A220 Q221 E222T214-T218 PolarHBondContact O-N 3.31Å; T214-T218 PolarHBondContact O-OG1 3.16Å; T214-T218 VanDerWaalsContact O-OG1 3.06Å; R215-T218 PolarHBondContact O-N 2.96Å; T218-A220 PolarHBondContact O-N 3.25Å; T218-Q221 PolarHBondContact O-N 3.29Å; T218-E222 PolarHBondContact O-N 2.88Å; T218-E222 VanDerWaalsContact O-N 3.12Å
219W98.5Very high96.4Very high89 Ų8971.6 Ų71.634%0.33736%0.355SS..Hα-helixtrans-60-44.5176.1168.787.6000112.7R215 K216 L217 E222 K223 T230R215-W219 WeakPolarHBondContact O-CB 3.16Å; R215-W219 PolarHBondContact O-N 2.74Å; K216-W219 HydrophobicContact CD-CD2 4.32Å; K216-W219 HydrophobicContact CD-CE3 3.65Å; K216-W219 HydrophobicContact CD-CZ3 4.03Å; K216-W219 VanDerWaalsContact CE-CZ3 3.4Å; K216-W219 HydrophobicContact CG-CE3 4.3Å; K216-W219 PolarHBondContact O-N 2.76Å; L217-W219 VanDerWaalsContact C-N 3.34Å; L217-W219 PolarHBondContact O-N 3.46Å; W219-E222 PolarHBondContact O-N 3.42Å; W219-K223 HydrophobicContact CD2-CG 4.24Å; W219-K223 HydrophobicContact CH2-CG 4.5Å; W219-K223 HydrophobicContact CZ2-CD 4.44Å; W219-K223 HydrophobicContact CZ2-CG 3.95Å; W219-K223 WeakPolarHBondContact O-CG 3.35Å; W219-K223 PolarHBondContact O-N 3.2Å; W219-T230 WeakPolarHBondContact CH2-O 3.18Å; W219-T230 HydrophobicContact CZ3-CG2 4.24Å
220A98.2Very high96.8Very high0 Ų064.4 Ų64.40%032%0.316CS..Hα-helixtrans-65.9-43.1-179.700000111T196 V197 L200 K216 L217 T218 E222 K223 R224 T230T196-A220 HydrophobicContact CG2-CB 3.86Å; V197-A220 HydrophobicContact CG2-CB 3.86Å; L200-A220 HydrophobicContact CD1-CB 3.76Å; K216-A220 WeakPolarHBondContact O-CB 3.36Å; K216-A220 PolarHBondContact O-N 3.1Å; L217-A220 PolarHBondContact O-N 3.24Å; T218-A220 PolarHBondContact O-N 3.25Å; A220-E222 VanDerWaalsContact C-N 3.33Å; A220-E222 PolarHBondContact O-N 3.17Å; A220-K223 PolarHBondContact O-N 3.1Å; A220-R224 WeakPolarHBondContact O-CB 3.4Å; A220-R224 VanDerWaalsContact O-CG 3.24Å; A220-R224 WeakPolarHBondContact O-CG 3.46Å; A220-R224 PolarHBondContact O-N 3.12Å; A220-T230 HydrophobicContact CB-CG2 4.15Å
221Q97.5Very high96.9Very high80 Ų8064.1 Ų64.137%0.37432%0.315SS..Hα-helixtrans-58.7-43.9176.1-74.3174.6-26.200111.9V197 L217 T218 R224 K225V197-Q221 HydrophobicContact CG1-CG 3.94Å; V197-Q221 HydrophobicContact CG2-CG 4.33Å; L217-Q221 HydrophobicContact CD1-CG 4.17Å; L217-Q221 WeakPolarHBondContact O-CG 2.91Å; L217-Q221 PolarHBondContact O-N 2.96Å; T218-Q221 PolarHBondContact O-N 3.29Å; Q221-R224 PolarHBondContact O-N 3.31Å; Q221-K225 VanDerWaalsContact O-CB 3.32Å; Q221-K225 WeakPolarHBondContact O-CB 3.48Å; Q221-K225 PolarHBondContact O-N 2.92Å
222E97.4Very high97Very high93 Ų9361.1 Ų61.144%0.43530%0.302SS..Hα-helixtrans-66.3-44.7177.5-174.458.3-154.200112.1T218 W219 A220 R224 K225 N226T218-E222 PolarHBondContact O-N 2.88Å; T218-E222 VanDerWaalsContact O-N 3.12Å; W219-E222 PolarHBondContact O-N 3.42Å; A220-E222 VanDerWaalsContact C-N 3.33Å; A220-E222 PolarHBondContact O-N 3.17Å; E222-R224 VanDerWaalsContact C-N 3.33Å; E222-R224 PolarHBondContact O-N 2.9Å; E222-K225 WeakPolarHBondContact O-CB 3.26Å; E222-K225 PolarHBondContact O-N 3.14Å; E222-N226 PolarHBondContact O-N 3.32Å; E222-N226 PolarHBondContact O-ND2 2.89Å; E222-N226 PolarHBondContact OE1-ND2 3.38Å
223K97.7Very high97Very high58 Ų5858.4 Ų58.425%0.25229%0.288SS..Hα-helixtrans-55.9-47.5173.4-79.3-75.7-177.9175.50111.7W219 A220 N226 G227 E228 T230W219-K223 HydrophobicContact CD2-CG 4.24Å; W219-K223 HydrophobicContact CH2-CG 4.5Å; W219-K223 HydrophobicContact CZ2-CD 4.44Å; W219-K223 HydrophobicContact CZ2-CG 3.95Å; W219-K223 WeakPolarHBondContact O-CG 3.35Å; W219-K223 PolarHBondContact O-N 3.2Å; A220-K223 PolarHBondContact O-N 3.1Å; K223-N226 CarbonylContact O-C 3.5Å; K223-N226 PolarHBondContact O-N 3.08Å; K223-G227 PolarHBondContact O-N 2.58Å; K223-E228 HydrophobicContact CB-CB 4.38Å; K223-E228 HydrophobicContact CD-CB 3.7Å; K223-E228 HydrophobicContact CD-CG 4.45Å; K223-E228 WeakPolarHBondContact CD-OE2 3.43Å; K223-E228 IonicContact NZ-OE2 3.75Å; K223-E228 PolarHBondContact NZ-OE2 3.19Å; K223-E228 WeakPolarHBondContact O-CB 3.19Å; K223-E228 PolarHBondContact O-N 2.91Å; K223-T230 HydrophobicContact CB-CG2 4.37Å
224R95.4Very high97.1Very high82 Ų8260.6 Ų60.631%0.30930%0.302SS..Hα-helixtrans-67.1-38.2-179.9-66.9-49.1-60.5156.8-9.2112.3E194 V197 A220 Q221 E222 N226 G227 E228 T230E194-R224 VanDerWaalsContact CG-CZ 3.47Å; E194-R224 IonicContact OE2-NH1 3.75Å; V197-R224 HydrophobicContact CG2-CB 4.41Å; V197-R224 HydrophobicContact CG2-CG 3.69Å; A220-R224 WeakPolarHBondContact O-CB 3.4Å; A220-R224 VanDerWaalsContact O-CG 3.24Å; A220-R224 WeakPolarHBondContact O-CG 3.46Å; A220-R224 PolarHBondContact O-N 3.12Å; Q221-R224 PolarHBondContact O-N 3.31Å; E222-R224 VanDerWaalsContact C-N 3.33Å; E222-R224 PolarHBondContact O-N 2.9Å; R224-N226 VanDerWaalsContact C-N 3.26Å; R224-N226 PolarHBondContact O-N 2.85Å; R224-G227 PolarHBondContact O-N 2.71Å; R224-E228 PolarHBondContact NH1-O 2.83Å; R224-T230 HydrophobicContact CG-CG2 4.15Å
225K92.3Very high97.1Very high164 Ų16458.2 Ų58.271%0.71329%0.287SS*.Hα-helixtrans-58.9-38.1173.2-175.8-175.7175.4-169.30111.9Q221 E222 G227Q221-K225 VanDerWaalsContact O-CB 3.32Å; Q221-K225 WeakPolarHBondContact O-CB 3.48Å; Q221-K225 PolarHBondContact O-N 2.92Å; E222-K225 WeakPolarHBondContact O-CB 3.26Å; E222-K225 PolarHBondContact O-N 3.14Å; K225-G227 PolarHBondContact O-N 2.52Å
226N94.9Very high97.2Very high90 Ų9051 Ų5148%0.48126%0.262SS..THydrogen-bonded Turntrans-84.16.5176.6-62.4-29.2000113.5E222 K223 R224 E228E222-N226 PolarHBondContact O-N 3.32Å; E222-N226 PolarHBondContact O-ND2 2.89Å; E222-N226 PolarHBondContact OE1-ND2 3.38Å; K223-N226 CarbonylContact O-C 3.5Å; K223-N226 PolarHBondContact O-N 3.08Å; R224-N226 VanDerWaalsContact C-N 3.26Å; R224-N226 PolarHBondContact O-N 2.85Å; N226-E228 HydrophobicContact CB-CG 4.3Å; N226-E228 PolarHBondContact O-N 3.05Å
227G92.2Very high97.2Very high39 Ų3952.4 Ų52.440%0.40227%0.269SS..THydrogen-bonded Turntrans68.518.7-179.600000113.7R29 K223 R224 K225R29-G227 PolarHBondContact NH1-O 2.92Å; R29-G227 PolarHBondContact NH2-O 3Å; K223-G227 PolarHBondContact O-N 2.58Å; R224-G227 PolarHBondContact O-N 2.71Å; K225-G227 PolarHBondContact O-N 2.52Å
228E95.2Very high97.2Very high76 Ų7651.4 Ų51.436%0.35526%0.264SS..  trans-91.7150.5-179.3-66.9179.6-12400112.4R29 K223 R224 N226R29-E228 PolarHBondContact NH2-O 3Å; R29-E228 VanDerWaalsContact NH2-O 3.14Å; K223-E228 HydrophobicContact CB-CB 4.38Å; K223-E228 HydrophobicContact CD-CB 3.7Å; K223-E228 HydrophobicContact CD-CG 4.45Å; K223-E228 WeakPolarHBondContact CD-OE2 3.43Å; K223-E228 IonicContact NZ-OE2 3.75Å; K223-E228 PolarHBondContact NZ-OE2 3.19Å; K223-E228 WeakPolarHBondContact O-CB 3.19Å; K223-E228 PolarHBondContact O-N 2.91Å; R224-E228 PolarHBondContact NH1-O 2.83Å; N226-E228 HydrophobicContact CB-CG 4.3Å; N226-E228 PolarHBondContact O-N 3.05Å
229P97.1Very high97.2Very high48 Ų4850 Ų5031%0.31225%0.25SS..  trans-72.6150.917630.8-34.6000111.4Y35 V231Y35-P229 HydrophobicContact CE1-CB 3.94Å; Y35-P229 WeakPolarHBondContact OH-CA 3.34Å; Y35-P229 WeakPolarHBondContact OH-CB 3.42Å; P229-V231 HydrophobicContact CB-CG2 4.09Å
230T98.1Very high97.2Very high1 Ų150 Ų501%0.00625%0.254CS..  trans-94-8.1173650000113.4I158 E194 T196 W219 A220 K223 R224I158-T230 WeakPolarHBondContact CD1-O 3.42Å; E194-T230 WeakPolarHBondContact OE1-CB 3.48Å; E194-T230 VanDerWaalsContact OE1-CG2 3.27Å; E194-T230 WeakPolarHBondContact OE1-CG2 3.46Å; E194-T230 PolarHBondContact OE1-OG1 3.42Å; E194-T230 PolarHBondContact OE2-N 2.88Å; E194-T230 PolarHBondContact OE2-OG1 3.08Å; T196-T230 VanDerWaalsContact CB-OG1 3.23Å; T196-T230 WeakPolarHBondContact CB-OG1 2.94Å; T196-T230 HydrophobicContact CG2-CG2 4.06Å; T196-T230 PolarHBondContact OG1-OG1 2.78Å; W219-T230 WeakPolarHBondContact CH2-O 3.18Å; W219-T230 HydrophobicContact CZ3-CG2 4.24Å; A220-T230 HydrophobicContact CB-CG2 4.15Å; K223-T230 HydrophobicContact CB-CG2 4.37Å; R224-T230 HydrophobicContact CG-CG2 4.15Å
231V98.4Very high97.1Very high12 Ų1250.1 Ų50.17%0.07326%0.255CS..  trans-79.6149.2170.3-67.30000111.7P27 Y35 Y37 I158 F190 P229P27-V231 HydrophobicContact CB-CG2 4.1Å; P27-V231 HydrophobicContact CG-CG2 4.07Å; Y35-V231 HydrophobicContact CD1-CG2 4.34Å; Y35-V231 HydrophobicContact CD2-CG1 4.19Å; Y35-V231 HydrophobicContact CD2-CG2 4.27Å; Y35-V231 HydrophobicContact CE1-CG2 4.08Å; Y35-V231 HydrophobicContact CE2-CG1 4.04Å; Y35-V231 HydrophobicContact CE2-CG2 3.98Å; Y35-V231 HydrophobicContact CG-CG2 4.45Å; Y37-V231 HydrophobicContact CE1-CG2 4.25Å; I158-V231 HydrophobicContact CD1-CG1 3.89Å; F190-V231 HydrophobicContact CD1-CB 4.3Å; P229-V231 HydrophobicContact CB-CG2 4.09Å
232P98.5Very high97.2Very high52 Ų5246.3 Ų46.334%0.33824%0.237SC..  cis-83.5163.8-5.533.2-33.5000114E188 V189 F190E188-P232 HydrophobicContact CB-CB 3.95Å; E188-P232 HydrophobicContact CB-CG 4.35Å; E188-P232 HydrophobicContact CG-CB 4.47Å; E188-P232 HydrophobicContact CG-CG 4.37Å; V189-P232 VanDerWaalsContact O-CA 3.31Å; V189-P232 WeakPolarHBondContact O-CA 3.43Å; V189-P232 WeakPolarHBondContact O-CB 3.42Å; F190-P232 HydrophobicContact CD1-CB 4.12Å; F190-P232 HydrophobicContact CD2-CB 4.44Å; F190-P232 HydrophobicContact CE1-CB 3.69Å; F190-P232 HydrophobicContact CE1-CG 4.02Å; F190-P232 HydrophobicContact CE2-CB 4.01Å; F190-P232 HydrophobicContact CZ-CB 3.63Å; F190-P232 HydrophobicContact CZ-CG 3.83Å
233S98.1Very high97.1Very high3 Ų342.2 Ų42.22%0.02122%0.218CC..EExtended strand (participates in β ladder)trans-102.2-169.2156.8-179.90000109.4E188 V189 E237 E238E188-S233 CarbonylContact C-O 3.57Å; E188-S233 VanDerWaalsContact CA-O 3.25Å; E188-S233 WeakPolarHBondContact CA-O 3.39Å; V189-S233 PolarHBondContact N-O 3.48Å; V189-S233 PolarHBondContact O-N 3.3Å; S233-E237 PolarHBondContact OG-OE2 2.79Å; S233-E238 VanDerWaalsContact CB-OE1 3.23Å; S233-E238 WeakPolarHBondContact CB-OE1 3.39Å; S233-E238 PolarHBondContact OG-OE1 3.08Å
234T98.8Very high97Very high45 Ų4542.4 Ų42.428%0.27622%0.219SC..EExtended strand (participates in β ladder)trans-131157.7167.270.60000112.1E185 T187 G236 E237 E238E185-T234 WeakPolarHBondContact O-CB 3.42Å; E185-T234 PolarHBondContact O-OG1 2.07Å; T187-T234 CarbonylContact O-C 3.39Å; T187-T234 WeakPolarHBondContact O-CA 3.44Å; T234-G236 PolarHBondContact O-N 3.19Å; T234-E237 PolarHBondContact O-N 3.1Å; T234-E237 PolarHBondContact OG1-N 3.36Å; T234-E237 VanDerWaalsContact OG1-N 3.11Å; T234-E238 WeakPolarHBondContact O-CG 3.17Å; T234-E238 PolarHBondContact O-N 3.47Å
235I98.8Very high97.1Very high0 Ų039.2 Ų39.20%021%0.208CC..Hα-helixtrans-56-38.5175.1-65.6-65.3000111.7V150 L156 L183 T187 V189 E238 K239V150-I235 HydrophobicContact CG1-CD1 4.42Å; L156-I235 HydrophobicContact CD2-CD1 4.14Å; L183-I235 HydrophobicContact CB-CG1 4.12Å; L183-I235 HydrophobicContact CD1-CD1 4.45Å; T187-I235 HydrophobicContact CG2-CG1 4.25Å; T187-I235 PolarHBondContact O-N 2.97Å; V189-I235 HydrophobicContact CG2-CD1 3.71Å; V189-I235 HydrophobicContact CG2-CG1 4.07Å; I235-E238 PolarHBondContact O-N 3.25Å; I235-K239 WeakPolarHBondContact O-CG 3.25Å; I235-K239 PolarHBondContact O-N 3.49Å
236G98.6Very high97.2Very high7 Ų732.5 Ų32.57%0.07218%0.178CC..Hα-helixtrans-66.4-35.8175.200000113.4E185 T234 Q240E185-G236 PolarHBondContact O-N 3.26Å; T234-G236 PolarHBondContact O-N 3.19Å; G236-Q240 WeakPolarHBondContact O-CG 3.44Å; G236-Q240 PolarHBondContact O-NE2 3Å
237E98.5Very high97.1Very high52 Ų5230.6 Ų30.624%0.24317%0.17CC..Hα-helixtrans-69.2-46.1173.2-173171-129.600110.7K216 S233 T234 K239 Q240 I241K216-E237 WeakPolarHBondContact CD-OE1 3.37Å; K216-E237 WeakPolarHBondContact CE-OE1 3.26Å; K216-E237 WeakPolarHBondContact CE-OE2 3.5Å; K216-E237 IonicContact NZ-OE1 2.9Å; K216-E237 PolarHBondContact NZ-OE1 2.62Å; K216-E237 IonicContact NZ-OE2 3.85Å; K216-E237 PolarHBondContact NZ-OE2 2.98Å; S233-E237 PolarHBondContact OG-OE2 2.79Å; T234-E237 PolarHBondContact O-N 3.1Å; T234-E237 PolarHBondContact OG1-N 3.36Å; T234-E237 VanDerWaalsContact OG1-N 3.11Å; E237-K239 VanDerWaalsContact C-N 3.34Å; E237-K239 PolarHBondContact O-N 3.05Å; E237-Q240 WeakPolarHBondContact O-CA 3.31Å; E237-Q240 WeakPolarHBondContact O-CB 3.28Å; E237-Q240 PolarHBondContact O-N 3.21Å; E237-I241 HydrophobicContact CG-CD1 3.86Å; E237-I241 HydrophobicContact CG-CG1 4.35Å; E237-I241 WeakPolarHBondContact O-CG1 3.49Å; E237-I241 PolarHBondContact O-N 2.91Å
238E98.7Very high97Very high0 Ų034.6 Ų34.60%018%0.178CC..Hα-helixtrans-60.1-39.3179.2-66-54.912600112.7L156 I158 A159 V189 S233 T234 I235 Q240 I241 N242 M245L156-E238 HydrophobicContact CD2-CG 4.47Å; I158-E238 WeakPolarHBondContact CA-OE1 3.45Å; I158-E238 WeakPolarHBondContact CG2-OE1 3.43Å; A159-E238 PolarHBondContact N-OE2 2.91Å; V189-E238 HydrophobicContact CG2-CG 4.44Å; S233-E238 VanDerWaalsContact CB-OE1 3.23Å; S233-E238 WeakPolarHBondContact CB-OE1 3.39Å; S233-E238 PolarHBondContact OG-OE1 3.08Å; T234-E238 WeakPolarHBondContact O-CG 3.17Å; T234-E238 PolarHBondContact O-N 3.47Å; I235-E238 PolarHBondContact O-N 3.25Å; E238-Q240 PolarHBondContact O-N 3.34Å; E238-Q240 VanDerWaalsContact O-N 3.11Å; E238-I241 PolarHBondContact O-N 2.67Å; E238-N242 HydrophobicContact CB-CB 4.24Å; E238-N242 WeakPolarHBondContact O-CA 3.31Å; E238-N242 WeakPolarHBondContact O-CB 3.48Å; E238-N242 PolarHBondContact O-N 2.77Å; E238-N242 WeakPolarHBondContact OE2-CB 3.26Å; E238-N242 PolarHBondContact OE2-ND2 3.26Å; E238-M245 HydrophobicContact CB-SD 3.53Å; E238-M245 VanDerWaalsContact CB-SD 3.53Å
239K98.2Very high96.7Very high58 Ų5836.7 Ų36.725%0.25218%0.183SC..Hα-helixtrans-58-24.6171.7-74.6175178.3178.80113.7A181 E185 I235 E237 M245 R246A181-K239 WeakPolarHBondContact O-CE 3.5Å; A181-K239 PolarHBondContact O-NZ 3.23Å; E185-K239 IonicContact OE1-NZ 3.89Å; I235-K239 WeakPolarHBondContact O-CG 3.25Å; I235-K239 PolarHBondContact O-N 3.49Å; E237-K239 VanDerWaalsContact C-N 3.34Å; E237-K239 PolarHBondContact O-N 3.05Å; K239-M245 HydrophobicContact CG-CE 4.15Å; K239-R246 WeakPolarHBondContact O-CD 3.5Å; K239-R246 VanDerWaalsContact O-CG 3.26Å; K239-R246 WeakPolarHBondContact O-CG 3.28Å; K239-R246 PolarHBondContact O-NH1 3.49Å
240Q97.8Very high96.1Very high90 Ų9040.3 Ų40.342%0.42120%0.2SC..Hα-helixtrans-93.6-30-178.8-69.4175.284.600113.8N210 L212 G236 E237 E238 R246N210-Q240 PolarHBondContact ND2-O 2.82Å; L212-Q240 HydrophobicContact CD1-CB 3.98Å; L212-Q240 HydrophobicContact CD1-CG 4.34Å; G236-Q240 WeakPolarHBondContact O-CG 3.44Å; G236-Q240 PolarHBondContact O-NE2 3Å; E237-Q240 WeakPolarHBondContact O-CA 3.31Å; E237-Q240 WeakPolarHBondContact O-CB 3.28Å; E237-Q240 PolarHBondContact O-N 3.21Å; E238-Q240 PolarHBondContact O-N 3.34Å; E238-Q240 VanDerWaalsContact O-N 3.11Å; Q240-R246 PolarHBondContact O-NE 3.42Å
241I97.9Very high95.3Very high3 Ų345 Ų452%0.01522%0.222CC..Hα-helixtrans-118.5-20-171.470.1174.8000114.9I158 A159 L200 L212 V213 K216 E237 E238 P243I158-I241 HydrophobicContact CG2-CD1 4.41Å; A159-I241 HydrophobicContact CB-CD1 4.29Å; A159-I241 HydrophobicContact CB-CG1 4.32Å; L200-I241 HydrophobicContact CD2-CD1 4.33Å; L212-I241 HydrophobicContact CB-CG2 3.87Å; V213-I241 HydrophobicContact CG2-CB 3.97Å; V213-I241 HydrophobicContact CG2-CG2 4.3Å; K216-I241 HydrophobicContact CB-CD1 4.48Å; K216-I241 HydrophobicContact CD-CD1 4.43Å; K216-I241 HydrophobicContact CG-CD1 3.84Å; E237-I241 HydrophobicContact CG-CD1 3.86Å; E237-I241 HydrophobicContact CG-CG1 4.35Å; E237-I241 WeakPolarHBondContact O-CG1 3.49Å; E237-I241 PolarHBondContact O-N 2.91Å; E238-I241 PolarHBondContact O-N 2.67Å; I241-P243 WeakPolarHBondContact O-CD 3.35Å
242N98.3Very high94.5Very high0 Ų045.2 Ų45.20%022%0.223CC..  trans-87.9111.2-173.8-168.4-40.7000110L156 F157 G160 E238 F244 M245 R246L156-N242 VanDerWaalsContact CD1-ND2 3.29Å; L156-N242 WeakPolarHBondContact CD1-ND2 3.32Å; F157-N242 PolarHBondContact O-ND2 3.38Å; G160-N242 PolarHBondContact N-ND2 2.95Å; G160-N242 PolarHBondContact O-ND2 2.89Å; E238-N242 HydrophobicContact CB-CB 4.24Å; E238-N242 WeakPolarHBondContact O-CA 3.31Å; E238-N242 WeakPolarHBondContact O-CB 3.48Å; E238-N242 PolarHBondContact O-N 2.77Å; E238-N242 WeakPolarHBondContact OE2-CB 3.26Å; E238-N242 PolarHBondContact OE2-ND2 3.26Å; N242-F244 PolarHBondContact O-N 3.21Å; N242-F244 VanDerWaalsContact O-N 3.09Å; N242-F244 WeakPolarHBondContact OD1-CB 3.48Å; N242-F244 WeakPolarHBondContact OD1-CD2 3.49Å; N242-F244 PolarHBondContact OD1-N 3.02Å; N242-F244 VanDerWaalsContact OD1-N 3.07Å; N242-M245 HydrophobicContact CB-CB 4.15Å; N242-M245 HydrophobicContact CB-CG 4.14Å; N242-M245 PolarHBondContact O-N 3.44Å; N242-R246 WeakPolarHBondContact O-CD 3.43Å; N242-R246 WeakPolarHBondContact O-CG 3.44Å; N242-R246 PolarHBondContact O-N 3.45Å
243P95Very high93.8Very high7 Ų747 Ų475%0.04523%0.227CC..G310 helixtrans-61.1-26-175.425.2-34.4000112.2A159 Y202 A203 A206 I241 R246 V247A159-P243 WeakPolarHBondContact O-CD 3.48Å; Y202-P243 HydrophobicContact CD1-CG 3.99Å; Y202-P243 HydrophobicContact CE1-CG 3.89Å; A203-P243 HydrophobicContact CB-CG 3.96Å; A206-P243 HydrophobicContact CB-CB 4.46Å; I241-P243 WeakPolarHBondContact O-CD 3.35Å; P243-R246 PolarHBondContact O-N 3.08Å; P243-V247 PolarHBondContact O-N 3.12Å
244F96Very high92.7Very high61 Ų6150.4 Ų50.427%0.26825%0.247SC..G310 helixtrans-79-21.1177.8-55.6-78.9000113.4C161 L176 Y202 N242 R246C161-F244 HydrophobicContact CB-CB 4.31Å; C161-F244 HydrophobicContact CB-CD2 4.2Å; C161-F244 HydrophobicContact CB-CG 4.2Å; C161-F244 VanDerWaalsContact SG-CG 3.54Å; L176-F244 HydrophobicContact CD1-CB 3.8Å; Y202-F244 HydrophobicContact CD1-CE2 4.3Å; Y202-F244 HydrophobicContact CD1-CZ 4.35Å; Y202-F244 HydrophobicContact CE1-CE1 4.48Å; Y202-F244 AromaticContact CE1-CE2 3.95Å; Y202-F244 HydrophobicContact CE1-CE2 3.95Å; Y202-F244 AromaticContact CE1-CZ 3.66Å; Y202-F244 HydrophobicContact CE1-CZ 3.66Å; N242-F244 PolarHBondContact O-N 3.21Å; N242-F244 VanDerWaalsContact O-N 3.09Å; N242-F244 WeakPolarHBondContact OD1-CB 3.48Å; N242-F244 WeakPolarHBondContact OD1-CD2 3.49Å; N242-F244 PolarHBondContact OD1-N 3.02Å; N242-F244 VanDerWaalsContact OD1-N 3.07Å; F244-R246 VanDerWaalsContact C-N 3.28Å
245M97.1Very high91.5Very high15 Ų1549.7 Ų49.77%0.07425%0.246CC..G310 helixtrans-88-0169.4-64-167.875.100112.9L156 L176 I177 A181 E238 K239 N242L156-M245 HydrophobicContact CD1-CG 4.5Å; L156-M245 HydrophobicContact CD1-SD 3.98Å; L156-M245 HydrophobicContact CD2-SD 4.39Å; L176-M245 HydrophobicContact CB-CG 4.4Å; I177-M245 HydrophobicContact CD1-CB 4.35Å; A181-M245 HydrophobicContact CB-CE 3.4Å; A181-M245 VanDerWaalsContact CB-CE 3.4Å; E238-M245 HydrophobicContact CB-SD 3.53Å; E238-M245 VanDerWaalsContact CB-SD 3.53Å; K239-M245 HydrophobicContact CG-CE 4.15Å; N242-M245 HydrophobicContact CB-CB 4.15Å; N242-M245 HydrophobicContact CB-CG 4.14Å; N242-M245 PolarHBondContact O-N 3.44Å
246R95.7Very high90.1Very high24 Ų2455.2 Ų55.29%0.09127%0.267CS..  trans-122.414.6-172.5-64171.563.168.93.4112.4E207 K239 Q240 N242 P243 F244 E248 Y249 H251 V252E207-R246 IonicContact OE1-CZ 3.89Å; E207-R246 IonicContact OE1-NE 3.47Å; E207-R246 PolarHBondContact OE1-NE 3.26Å; E207-R246 IonicContact OE1-NH2 2.79Å; E207-R246 PolarHBondContact OE1-NH2 2.99Å; E207-R246 WeakPolarHBondContact OE2-CD 2.96Å; E207-R246 IonicContact OE2-NE 2.68Å; E207-R246 PolarHBondContact OE2-NE 2.98Å; K239-R246 WeakPolarHBondContact O-CD 3.5Å; K239-R246 VanDerWaalsContact O-CG 3.26Å; K239-R246 WeakPolarHBondContact O-CG 3.28Å; K239-R246 PolarHBondContact O-NH1 3.49Å; Q240-R246 PolarHBondContact O-NE 3.42Å; N242-R246 WeakPolarHBondContact O-CD 3.43Å; N242-R246 WeakPolarHBondContact O-CG 3.44Å; N242-R246 PolarHBondContact O-N 3.45Å; P243-R246 PolarHBondContact O-N 3.08Å; F244-R246 VanDerWaalsContact C-N 3.28Å; R246-E248 PolarHBondContact O-N 2.76Å; R246-E248 VanDerWaalsContact O-N 3.14Å; R246-Y249 HydrophobicContact CB-CD2 3.78Å; R246-Y249 HydrophobicContact CB-CE2 4.2Å; R246-Y249 HydrophobicContact CG-CD2 4.25Å; R246-Y249 HydrophobicContact CG-CE2 4.18Å; R246-Y249 WeakPolarHBondContact O-CD2 3.24Å; R246-Y249 PolarHBondContact O-N 3.3Å; R246-H251 PolarHBondContact NH2-NE2 2.9Å; R246-V252 HydrophobicContact CB-CG2 4.2Å; R246-V252 WeakPolarHBondContact O-CG2 3.22Å
247V92.7Very high88.9Confident50 Ų5059.7 Ų59.730%0.30329%0.289SS..THydrogen-bonded Turntrans-63-20.3-178-650000113.7Y173 I177 P243 Y249 Q253Y173-V247 HydrophobicContact CD2-CG2 3.87Å; Y173-V247 HydrophobicContact CE2-CG2 3.72Å; I177-V247 HydrophobicContact CD1-CG2 4.46Å; P243-V247 PolarHBondContact O-N 3.12Å; V247-Y249 VanDerWaalsContact C-N 3.3Å; V247-Y249 PolarHBondContact O-N 3.31Å; V247-Q253 VanDerWaalsContact O-CG 3.3Å; V247-Q253 WeakPolarHBondContact O-CG 3.47Å; V247-Q253 PolarHBondContact O-NE2 2.84Å
248E90Very high87.4Confident123 Ų12363.1 Ų63.158%0.57531%0.305SS*.THydrogen-bonded Turntrans-76.8-12.7176.4-64.7-176.4153.500113.4Y173 R246Y173-E248 HydrophobicContact CE2-CG 4.49Å; Y173-E248 PolarHBondContact OH-OE1 3.12Å; R246-E248 PolarHBondContact O-N 2.76Å; R246-E248 VanDerWaalsContact O-N 3.14Å
249Y89.2Confident85.6Confident119 Ų11967.5 Ų67.547%0.46732%0.322SS..SBendtrans-82.8127.7179.3-69.5-83.9000112R246 V247 H251 V252 Q253R246-Y249 HydrophobicContact CB-CD2 3.78Å; R246-Y249 HydrophobicContact CB-CE2 4.2Å; R246-Y249 HydrophobicContact CG-CD2 4.25Å; R246-Y249 HydrophobicContact CG-CE2 4.18Å; R246-Y249 WeakPolarHBondContact O-CD2 3.24Å; R246-Y249 PolarHBondContact O-N 3.3Å; V247-Y249 VanDerWaalsContact C-N 3.3Å; V247-Y249 PolarHBondContact O-N 3.31Å; Y249-H251 VanDerWaalsContact C-N 3.27Å; Y249-H251 VanDerWaalsContact CB-CE1 3.47Å; Y249-H251 WeakPolarHBondContact CB-CE1 3.41Å; Y249-H251 AromaticContact CD1-CE1 3.72Å; Y249-H251 AromaticContact CG-CE1 3.75Å; Y249-H251 PolarHBondContact O-N 2.82Å; Y249-H251 VanDerWaalsContact O-N 3.15Å; Y249-V252 WeakPolarHBondContact O-CB 3.32Å; Y249-V252 PolarHBondContact O-N 3.02Å; Y249-Q253 PolarHBondContact O-N 3.05Å
250D83.9Confident83.5Confident124 Ų12470.6 Ų70.666%0.66334%0.335SS*.Hα-helixtrans-51.7-41.7-179.5-67.2-17.3000113.5V252 Q253 V254D250-V252 VanDerWaalsContact C-N 3.29Å; D250-V252 PolarHBondContact O-N 3.25Å; D250-Q253 PolarHBondContact O-N 3.2Å; D250-V254 WeakPolarHBondContact O-CB 3.37Å; D250-V254 VanDerWaalsContact O-CG2 3.25Å; D250-V254 WeakPolarHBondContact O-CG2 3.4Å; D250-V254 PolarHBondContact O-N 3.04Å
251H80.4Confident81.1Confident101 Ų10168.6 Ų68.647%0.46834%0.339SS..Hα-helixtrans-67-30-178.158.5-88.5000112.9E207 R246 Y249 A255E207-H251 IonicContact OE1-CD2 3.59Å; E207-H251 IonicContact OE1-NE2 3.49Å; E207-H251 PolarHBondContact OE1-NE2 3.38Å; R246-H251 PolarHBondContact NH2-NE2 2.9Å; Y249-H251 VanDerWaalsContact C-N 3.27Å; Y249-H251 VanDerWaalsContact CB-CE1 3.47Å; Y249-H251 WeakPolarHBondContact CB-CE1 3.41Å; Y249-H251 AromaticContact CD1-CE1 3.72Å; Y249-H251 AromaticContact CG-CE1 3.75Å; Y249-H251 PolarHBondContact O-N 2.82Å; Y249-H251 VanDerWaalsContact O-N 3.15Å; H251-A255 VanDerWaalsContact O-CB 3.31Å; H251-A255 WeakPolarHBondContact O-CB 3.46Å; H251-A255 PolarHBondContact O-N 3.44Å; H251-A255 VanDerWaalsContact O-N 3.11Å
252V82.5Confident78.4Confident15 Ų1576.8 Ų76.89%0.09138%0.375CS..Hα-helixtrans-71.3-44.7174.1-177.80000109.9E207 R246 Y249 D250 W256E207-V252 VanDerWaalsContact CD-CG2 3.49Å; E207-V252 HydrophobicContact CG-CG2 3.78Å; R246-V252 HydrophobicContact CB-CG2 4.2Å; R246-V252 WeakPolarHBondContact O-CG2 3.22Å; Y249-V252 WeakPolarHBondContact O-CB 3.32Å; Y249-V252 PolarHBondContact O-N 3.02Å; D250-V252 VanDerWaalsContact C-N 3.29Å; D250-V252 PolarHBondContact O-N 3.25Å; V252-W256 PolarHBondContact O-N 2.98Å; V252-W256 VanDerWaalsContact O-N 3.11Å
253Q83.2Confident75.7Confident90 Ų9081.7 Ų81.742%0.42140%0.401SS..Hα-helixtrans-64.9-42.9178-62.1-179.721.500112.3V247 Y249 D250 W256 N257V247-Q253 VanDerWaalsContact O-CG 3.3Å; V247-Q253 WeakPolarHBondContact O-CG 3.47Å; V247-Q253 PolarHBondContact O-NE2 2.84Å; Y249-Q253 PolarHBondContact O-N 3.05Å; D250-Q253 PolarHBondContact O-N 3.2Å; Q253-W256 PolarHBondContact O-N 3.46Å; Q253-N257 WeakPolarHBondContact O-CB 3.43Å; Q253-N257 VanDerWaalsContact O-CG 3.25Å; Q253-N257 PolarHBondContact O-N 3.23Å; Q253-N257 PolarHBondContact O-ND2 3.01Å
254V75.6Confident72.7Confident74 Ų7484.7 Ų84.745%0.44842%0.422SS..Hα-helixtrans-64.4-46178170.20000111D250 W256 N257 Q258D250-V254 WeakPolarHBondContact O-CB 3.37Å; D250-V254 VanDerWaalsContact O-CG2 3.25Å; D250-V254 WeakPolarHBondContact O-CG2 3.4Å; D250-V254 PolarHBondContact O-N 3.04Å; V254-W256 VanDerWaalsContact C-N 3.28Å; V254-W256 PolarHBondContact O-N 3.41Å; V254-N257 PolarHBondContact O-N 3.13Å; V254-Q258 HydrophobicContact CG1-CG 4.28Å; V254-Q258 WeakPolarHBondContact O-CB 3.27Å; V254-Q258 VanDerWaalsContact O-CG 3.3Å; V254-Q258 WeakPolarHBondContact O-CG 3.44Å; V254-Q258 PolarHBondContact O-N 3.36Å
255A73.8Confident69.8Low30 Ų3088.2 Ų88.225%0.24845%0.448CS..Hα-helixtrans-58.4-42.4177.300000111.6A206 H251 Q258 R259A206-A255 WeakPolarHBondContact O-CB 3.32Å; H251-A255 VanDerWaalsContact O-CB 3.31Å; H251-A255 WeakPolarHBondContact O-CB 3.46Å; H251-A255 PolarHBondContact O-N 3.44Å; H251-A255 VanDerWaalsContact O-N 3.11Å; A255-Q258 PolarHBondContact O-N 3.24Å; A255-R259 PolarHBondContact O-N 3.25Å; A255-R259 VanDerWaalsContact O-N 3.11Å
256W69.5Low66.5Low117 Ų11791.2 Ų91.244%0.44348%0.475SS..Hα-helixtrans-64.2-46.2175.2-176.6-103.8000113Y202 V252 Q253 V254 Q258 R259 K260Y202-W256 HydrophobicContact CE2-CZ3 4.47Å; Y202-W256 WeakPolarHBondContact OH-CZ3 3.24Å; V252-W256 PolarHBondContact O-N 2.98Å; V252-W256 VanDerWaalsContact O-N 3.11Å; Q253-W256 PolarHBondContact O-N 3.46Å; V254-W256 VanDerWaalsContact C-N 3.28Å; V254-W256 PolarHBondContact O-N 3.41Å; W256-Q258 VanDerWaalsContact C-N 3.33Å; W256-Q258 PolarHBondContact O-N 2.87Å; W256-R259 WeakPolarHBondContact O-CB 3.49Å; W256-R259 PolarHBondContact O-N 2.93Å; W256-R259 VanDerWaalsContact O-N 3.13Å; W256-K260 PolarHBondContact O-N 3.48Å
257N73.3Confident63.2Low101 Ų10198.4 Ų98.454%0.5451%0.51SS..Hα-helixtrans-64.2-37178.7-72.8-27.1000112.2Q253 V254 R259 K260 G261Q253-N257 WeakPolarHBondContact O-CB 3.43Å; Q253-N257 VanDerWaalsContact O-CG 3.25Å; Q253-N257 PolarHBondContact O-N 3.23Å; Q253-N257 PolarHBondContact O-ND2 3.01Å; V254-N257 PolarHBondContact O-N 3.13Å; N257-R259 VanDerWaalsContact C-N 3.32Å; N257-R259 PolarHBondContact O-N 3.09Å; N257-K260 PolarHBondContact O-N 2.78Å; N257-G261 PolarHBondContact O-N 2.98Å
258Q66.1Low60.3Low124 Ų124101.9 Ų101.958%0.57953%0.534SS*.Hα-helixtrans-64.9-35.5173.4-72.6176.82.900112.1V254 A255 W256 G261 K262V254-Q258 HydrophobicContact CG1-CG 4.28Å; V254-Q258 WeakPolarHBondContact O-CB 3.27Å; V254-Q258 VanDerWaalsContact O-CG 3.3Å; V254-Q258 WeakPolarHBondContact O-CG 3.44Å; V254-Q258 PolarHBondContact O-N 3.36Å; A255-Q258 PolarHBondContact O-N 3.24Å; W256-Q258 VanDerWaalsContact C-N 3.33Å; W256-Q258 PolarHBondContact O-N 2.87Å; Q258-G261 PolarHBondContact O-N 3.06Å; Q258-K262 PolarHBondContact O-N 3.02Å
259R61.9Low57.5Low92 Ų92102.9 Ų102.935%0.34754%0.543SS..Hα-helixtrans-69.1-43.5174.8-168.8173.3173.5140.20.5111.5A255 W256 N257 G261 K262 N263 E421A255-R259 PolarHBondContact O-N 3.25Å; A255-R259 VanDerWaalsContact O-N 3.11Å; W256-R259 WeakPolarHBondContact O-CB 3.49Å; W256-R259 PolarHBondContact O-N 2.93Å; W256-R259 VanDerWaalsContact O-N 3.13Å; N257-R259 VanDerWaalsContact C-N 3.32Å; N257-R259 PolarHBondContact O-N 3.09Å; R259-G261 VanDerWaalsContact C-N 3.31Å; R259-G261 PolarHBondContact O-N 2.83Å; R259-K262 PolarHBondContact O-N 3.43Å; R259-K262 VanDerWaalsContact O-N 3.12Å; R259-N263 PolarHBondContact O-N 3.27Å; R259-E421 IonicContact NH2-OE1 3.34Å; R259-E421 PolarHBondContact NH2-OE1 3.3Å
260K54.1Low54.5Low122 Ų122104.8 Ų104.853%0.5356%0.561SS.*Hα-helixtrans-58.1-43.1172.1-81.9-163.2171.2-173.90112.1W256 N257 K262 N263 S264W256-K260 PolarHBondContact O-N 3.48Å; N257-K260 PolarHBondContact O-N 2.78Å; K260-K262 PolarHBondContact O-N 3.19Å; K260-N263 CarbonylContact O-C 3.18Å; K260-N263 PolarHBondContact O-N 3.45Å; K260-N263 VanDerWaalsContact O-N 3.1Å; K260-S264 WeakPolarHBondContact O-CB 3.21Å; K260-S264 PolarHBondContact O-N 3.49Å; K260-S264 PolarHBondContact O-OG 2.88Å; K260-S264 VanDerWaalsContact O-OG 3.08Å
261G46.1Very low51.7Low49 Ų49105.6 Ų105.651%0.50556%0.564SS.*Hα-helixtrans-61-26.1176.500000114.7N257 Q258 R259 S264N257-G261 PolarHBondContact O-N 2.98Å; Q258-G261 PolarHBondContact O-N 3.06Å; R259-G261 VanDerWaalsContact C-N 3.31Å; R259-G261 PolarHBondContact O-N 2.83Å; G261-S264 WeakPolarHBondContact CA-OG 3.32Å; G261-S264 PolarHBondContact O-OG 3.24Å
262K42.9Very low49.1Very low175 Ų175106.9 Ų106.976%0.76158%0.579SS**Hα-helixtrans-82.2-28.6174.4-71.3177.1-179.5179.20113.1Q258 R259 K260Q258-K262 PolarHBondContact O-N 3.02Å; R259-K262 PolarHBondContact O-N 3.43Å; R259-K262 VanDerWaalsContact O-N 3.12Å; K260-K262 PolarHBondContact O-N 3.19Å
263N39.8Very low46.4Very low102 Ų102111.9 Ų111.955%0.54561%0.609SS.*Hα-helixtrans-91.4-20.1176.5-75.47.5000113.1R259 K260 V265R259-N263 PolarHBondContact O-N 3.27Å; K260-N263 CarbonylContact O-C 3.18Å; K260-N263 PolarHBondContact O-N 3.45Å; K260-N263 VanDerWaalsContact O-N 3.1Å; N263-V265 PolarHBondContact O-N 2.97Å
264S32.4Very low43.6Very low71 Ų71112.5 Ų112.550%0.49762%0.623SS.*  trans-83.490.916864.70000108.7K260 G261 A266K260-S264 WeakPolarHBondContact O-CB 3.21Å; K260-S264 PolarHBondContact O-N 3.49Å; K260-S264 PolarHBondContact O-OG 2.88Å; K260-S264 VanDerWaalsContact O-OG 3.08Å; G261-S264 WeakPolarHBondContact CA-OG 3.32Å; G261-S264 PolarHBondContact O-OG 3.24Å; S264-A266 PolarHBondContact O-N 3.2Å; S264-A266 VanDerWaalsContact O-N 3.15Å
265V35.7Very low41Very low135 Ų135114.4 Ų114.482%0.81864%0.64SS**PPolyproline II helixtrans-59.1119.4151.4-177.30000104.9N263 E267N263-V265 PolarHBondContact O-N 2.97Å; V265-E267 PolarHBondContact O-N 3.45Å
266A27.8Very low38.8Very low78 Ų78119 Ų11965%0.64567%0.667SS**PPolyproline II helixtrans-47126.4-178.600000109.4S264S264-A266 PolarHBondContact O-N 3.2Å; S264-A266 VanDerWaalsContact O-N 3.15Å
267E27.3Very low36.7Very low175 Ų175117.8 Ų117.882%0.81868%0.682SS**PPolyproline II helixtrans-51.2135.5165.8-72.6-162156.400107.6V265 N269V265-E267 PolarHBondContact O-N 3.45Å; E267-N269 PolarHBondContact O-N 3.44Å
268P31.2Very low34.2Very low123 Ų123121.4 Ų121.480%0.79970%0.698SS**  trans-57.5112.7-176-17.828.7000108.1D270P268-D270 PolarHBondContact O-N 3.06Å
269N30.2Very low32.3Very low143 Ų143119.4 Ų119.477%0.76571%0.711SS**  trans-48.1130.4168.1-84.6-42.3000107.7E267 I271E267-N269 PolarHBondContact O-N 3.44Å; N269-I271 PolarHBondContact O-N 3.49Å
270D26.1Very low30.4Very low160 Ų160123.1 Ų123.186%0.85673%0.732SS**  trans-51.181.5169.7-79.6-46.8000110.3P268 V272P268-D270 PolarHBondContact O-N 3.06Å; D270-V272 VanDerWaalsContact C-N 3.31Å; D270-V272 PolarHBondContact O-N 2.78Å
271I26.9Very low28.9Very low140 Ų140125 Ų12572%0.71875%0.748SS**  trans-85.392.5162.3-54.7-179.4000104.5N269 V273N269-I271 PolarHBondContact O-N 3.49Å; I271-V273 HydrophobicContact CB-CG2 4.49Å; I271-V273 HydrophobicContact CG2-CG2 3.49Å; I271-V273 VanDerWaalsContact CG2-CG2 3.49Å; I271-V273 PolarHBondContact O-N 3.15Å
272V24.4Very low28.1Very low129 Ų129127.7 Ų127.778%0.78277%0.765SS**  trans-60.182.1166.7-162.80000107.7D270D270-V272 VanDerWaalsContact C-N 3.31Å; D270-V272 PolarHBondContact O-N 2.78Å
273V25.7Very low27.2Very low119 Ų119129.3 Ų129.372%0.72177%0.772SS**  trans-95.4103.5164.5-170.20000107.1I271 S275I271-V273 HydrophobicContact CB-CG2 4.49Å; I271-V273 HydrophobicContact CG2-CG2 3.49Å; I271-V273 VanDerWaalsContact CG2-CG2 3.49Å; I271-V273 PolarHBondContact O-N 3.15Å; V273-S275 PolarHBondContact O-N 2.91Å
274S25.1Very low26.4Very low103 Ų103136.3 Ų136.372%0.7279%0.791SS**  trans-39121.2172.4-50.40000112.4
275S21.9Very low26.1Very low114 Ų114135.9 Ų135.980%0.79780%0.797SS**PPolyproline II helixtrans-59.1133.8169.2-50.20000111.3V273V273-S275 PolarHBondContact O-N 2.91Å
276P25.9Very low25.6Very low127 Ų127137.2 Ų137.283%0.82580%0.8SS**PPolyproline II helixtrans-84.1134.7151.615.40.9000109.3
277A25.1Very low25.6Very low91 Ų91140 Ų14075%0.75280%0.803SS**PPolyproline II helixtrans-63.6137.5-176.300000113.6
278M21.8Very low25.7Very low178 Ų178135.4 Ų135.488%0.87779%0.79SS**  trans42.6105.6131.3-60.9-75.6-179.700117.7
279G25.4Very low25.9Very low82 Ų82133.7 Ų133.785%0.84578%0.781SS**  trans-119.7114.6147.200000108.3
280E22.3Very low25.9Very low170 Ų170132.8 Ų132.879%0.79478%0.776SS**  trans-70.9164.3-178.9-67.2171.7130.700112.3
281D24.2Very low26.2Very low162 Ų162127.1 Ų127.187%0.86675%0.752SS**  trans82.391.2163.7-59.7-34.8000119.6
282A28.8Very low26.6Very low104 Ų104124.1 Ų124.186%0.8674%0.74SS**  trans-152.8125.3133.600000111.2
283K23.5Very low27.1Very low210 Ų210121.1 Ų121.191%0.91372%0.721SS**  trans-59.6130.7-170.5-70.5169.4176171.80113.1G285K283-G285 PolarHBondContact O-N 3.06Å
284R23Very low27.6Very low249 Ų249119.3 Ų119.394%0.9471%0.708SS**  trans-68.2105.7171.1-168.2174.7-70.1-152.6-2.4109.5
285G26.7Very low28.3Very low61 Ų61120.7 Ų120.763%0.62970%0.703SS**  trans-77.312616800000110.1K283 L287K283-G285 PolarHBondContact O-N 3.06Å; G285-L287 PolarHBondContact O-N 3.09Å
286D23.8Very low28.9Very low163 Ų163119.6 Ų119.687%0.87269%0.685SS**  trans-66101.6176.8-167.720.3000109.8
287L28.5Very low29.4Very low138 Ų138114.6 Ų114.672%0.72365%0.652SS**  trans-95113.1172.8-73.2170.9000108.4G285G285-L287 PolarHBondContact O-N 3.09Å
288S29.6Very low30.1Very low77 Ų77115.9 Ų115.954%0.53864%0.641SS.*  trans-56.4148.6179.7620000112.5D290 A291S288-D290 PolarHBondContact O-N 2.92Å; S288-A291 PolarHBondContact O-N 3.27Å
289S35.6Very low31.4Very low88 Ų88109.6 Ų109.662%0.61561%0.611SS**Hα-helixtrans-44.7-30.2-177.8540000115.8V293S289-V293 WeakPolarHBondContact O-CG2 3.35Å
290D29.7Very low32.3Very low124 Ų124107.7 Ų107.766%0.66358%0.579SS**Hα-helixtrans-75.1-25.4-174.8-62.6-12.8000112.9S288 D294S288-D290 PolarHBondContact O-N 2.92Å; D290-D294 PolarHBondContact O-N 3.36Å
291A32.8Very low33.1Very low41 Ų41102.3 Ų102.334%0.33956%0.56SS.*Hα-helixtrans-77.5-33.3179.100000112.5S288 V293 D294 Q295S288-A291 PolarHBondContact O-N 3.27Å; A291-V293 VanDerWaalsContact C-N 3.3Å; A291-V293 PolarHBondContact O-N 3.18Å; A291-D294 PolarHBondContact O-N 2.73Å; A291-Q295 PolarHBondContact O-N 3.27Å; A291-Q295 VanDerWaalsContact O-N 3.14Å
292V35.2Very low34Very low77 Ų77104.7 Ų104.747%0.46756%0.557SS.*Hα-helixtrans-66.8-35.7177.3-173.90000110.5Q296V292-Q296 WeakPolarHBondContact O-CG 3.48Å; V292-Q296 PolarHBondContact O-N 3.06Å
293V35Very low34.8Very low65 Ų65102.4 Ų102.439%0.39453%0.53SS..Hα-helixtrans-73.9-38.2176.9-179.70000111.8S289 A291 Q295 T297S289-V293 WeakPolarHBondContact O-CG2 3.35Å; A291-V293 VanDerWaalsContact C-N 3.3Å; A291-V293 PolarHBondContact O-N 3.18Å; V293-Q295 VanDerWaalsContact C-N 3.32Å; V293-Q295 PolarHBondContact O-N 3.45Å; V293-T297 HydrophobicContact CG1-CG2 4.24Å; V293-T297 WeakPolarHBondContact O-CB 3.23Å; V293-T297 VanDerWaalsContact O-CG2 3.23Å; V293-T297 WeakPolarHBondContact O-CG2 3.31Å; V293-T297 PolarHBondContact O-N 3.39Å; V293-T297 PolarHBondContact O-OG1 2.87Å
294D35.7Very low35.4Very low82 Ų8299 Ų9944%0.43951%0.512SS..Hα-helixtrans-67.2-32.1177-173.555.6000112.5D290 A291 T297 K298D290-D294 PolarHBondContact O-N 3.36Å; A291-D294 PolarHBondContact O-N 2.73Å; D294-T297 WeakPolarHBondContact CA-OG1 3.43Å; D294-T297 PolarHBondContact O-OG1 3.4Å; D294-K298 WeakPolarHBondContact O-CD 3.33Å; D294-K298 VanDerWaalsContact O-CG 3.29Å; D294-K298 WeakPolarHBondContact O-CG 3.23Å; D294-K298 PolarHBondContact O-N 3.31Å; D294-K298 IonicContact OD1-NZ 3.84Å; D294-K298 WeakPolarHBondContact OD2-CE 3.4Å; D294-K298 IonicContact OD2-NZ 2.7Å; D294-K298 PolarHBondContact OD2-NZ 2.9Å
295Q39.6Very low36.2Very low131 Ų13192.7 Ų92.761%0.61250%0.5SS*.Hα-helixtrans-73.4-49178.3-147.5156.20.600111.1A291 V293 T297 K298 D299A291-Q295 PolarHBondContact O-N 3.27Å; A291-Q295 VanDerWaalsContact O-N 3.14Å; V293-Q295 VanDerWaalsContact C-N 3.32Å; V293-Q295 PolarHBondContact O-N 3.45Å; Q295-T297 PolarHBondContact O-N 3.47Å; Q295-K298 WeakPolarHBondContact O-CB 3.25Å; Q295-K298 PolarHBondContact O-N 3.01Å; Q295-D299 PolarHBondContact O-N 3.2Å
296Q35.4Very low36.4Very low92 Ų9294.4 Ų94.443%0.4350%0.495SS..Hα-helixtrans-65.7-32.3178-71.4-178.8-21.600113.7V292 D299 F300 V487V292-Q296 WeakPolarHBondContact O-CG 3.48Å; V292-Q296 PolarHBondContact O-N 3.06Å; Q296-D299 WeakPolarHBondContact CA-OD2 3.37Å; Q296-D299 PolarHBondContact O-N 3.45Å; Q296-F300 WeakPolarHBondContact O-CD2 3.23Å; Q296-V487 HydrophobicContact CB-CG1 4.13Å
297T36.4Very low36.6Very low21 Ų2189.3 Ų89.313%0.12948%0.476CS..Hα-helixtrans-74-30.1176.251.70000112.9V293 D294 Q295 D299 E490V293-T297 HydrophobicContact CG1-CG2 4.24Å; V293-T297 WeakPolarHBondContact O-CB 3.23Å; V293-T297 VanDerWaalsContact O-CG2 3.23Å; V293-T297 WeakPolarHBondContact O-CG2 3.31Å; V293-T297 PolarHBondContact O-N 3.39Å; V293-T297 PolarHBondContact O-OG1 2.87Å; D294-T297 WeakPolarHBondContact CA-OG1 3.43Å; D294-T297 PolarHBondContact O-OG1 3.4Å; Q295-T297 PolarHBondContact O-N 3.47Å; T297-D299 VanDerWaalsContact C-N 3.32Å; T297-E490 HydrophobicContact CG2-CB 4.38Å; T297-E490 HydrophobicContact CG2-CG 4.04Å
298K39.7Very low36.4Very low119 Ų11987.9 Ų87.952%0.51748%0.475SS..Hα-helixtrans-68.9-30.7170.8-78.1170.2-179.6162.20112.1D294 Q295 F300 S301D294-K298 WeakPolarHBondContact O-CD 3.33Å; D294-K298 VanDerWaalsContact O-CG 3.29Å; D294-K298 WeakPolarHBondContact O-CG 3.23Å; D294-K298 PolarHBondContact O-N 3.31Å; D294-K298 IonicContact OD1-NZ 3.84Å; D294-K298 WeakPolarHBondContact OD2-CE 3.4Å; D294-K298 IonicContact OD2-NZ 2.7Å; D294-K298 PolarHBondContact OD2-NZ 2.9Å; Q295-K298 WeakPolarHBondContact O-CB 3.25Å; Q295-K298 PolarHBondContact O-N 3.01Å; K298-F300 PolarHBondContact O-N 3.14Å; K298-S301 PolarHBondContact O-N 2.95Å
299D47.8Very low36.3Very low46 Ų4692.2 Ų92.225%0.24649%0.486CS..Hα-helixtrans-65.4-36.8-178.2-65.2-30.8000112.5Q295 Q296 T297 K396Q295-D299 PolarHBondContact O-N 3.2Å; Q296-D299 WeakPolarHBondContact CA-OD2 3.37Å; Q296-D299 PolarHBondContact O-N 3.45Å; T297-D299 VanDerWaalsContact C-N 3.32Å; D299-K396 WeakPolarHBondContact OD1-CE 3.32Å; D299-K396 IonicContact OD1-NZ 2.74Å; D299-K396 PolarHBondContact OD1-NZ 2.88Å
300F44.3Very low35.9Very low42 Ų4296.3 Ų96.318%0.18449%0.494CS..Hα-helixtrans-81-18.3177.9-73.2-72.9000115.1Q296 K298 R302 L303 F477 V487 L488 S491Q296-F300 WeakPolarHBondContact O-CD2 3.23Å; K298-F300 PolarHBondContact O-N 3.14Å; F300-R302 VanDerWaalsContact C-N 3.26Å; F300-R302 PolarHBondContact O-N 2.82Å; F300-L303 HydrophobicContact CD1-CD1 3.84Å; F300-F477 HydrophobicContact CD1-CE2 4.38Å; F300-F477 AromaticContact CD1-CZ 3.62Å; F300-F477 HydrophobicContact CD1-CZ 3.62Å; F300-F477 HydrophobicContact CE1-CE1 4.45Å; F300-F477 AromaticContact CE1-CE2 3.82Å; F300-F477 HydrophobicContact CE1-CE2 3.82Å; F300-F477 AromaticContact CE1-CZ 3.42Å; F300-F477 HydrophobicContact CE1-CZ 3.42Å; F300-F477 VanDerWaalsContact CE1-CZ 3.42Å; F300-V487 HydrophobicContact CD2-CG1 3.6Å; F300-V487 HydrophobicContact CE2-CB 4.36Å; F300-V487 HydrophobicContact CE2-CG1 3.58Å; F300-L488 HydrophobicContact CD1-CD1 4.15Å; F300-S491 VanDerWaalsContact CB-OG 3.3Å; F300-S491 WeakPolarHBondContact CB-OG 3.39Å
301S40.8Very low35.8Very low56 Ų5694.3 Ų94.339%0.39249%0.486SS..THydrogen-bonded Turntrans-74.3-13.1-171.8-166.10000114K298 S495K298-S301 PolarHBondContact O-N 2.95Å; S301-S495 PolarHBondContact OG-OG 3.36Å
302R41.7Very low35.5Very low212 Ų21295.8 Ų95.880%0.849%0.492SS*.THydrogen-bonded Turntrans-92-6.4-178.4-75.6-173160.5127.7-6.2114.9F300 R304F300-R302 VanDerWaalsContact C-N 3.26Å; F300-R302 PolarHBondContact O-N 2.82Å; R302-R304 PolarHBondContact O-N 3.37Å
303L46Very low35.1Very low56 Ų5697.6 Ų97.629%0.29351%0.508SS..  trans-74.458.7-179.5-82.2136.7000113.8F300 V400 P476 F477F300-L303 HydrophobicContact CD1-CD1 3.84Å; L303-V400 HydrophobicContact CD1-CG2 4.12Å; L303-V400 HydrophobicContact CD2-CB 4.46Å; L303-V400 HydrophobicContact CD2-CG1 3.57Å; L303-V400 HydrophobicContact CD2-CG2 3.99Å; L303-V400 HydrophobicContact CG-CG2 4.32Å; L303-P476 HydrophobicContact CD2-CG 4.38Å; L303-F477 HydrophobicContact CD1-CE1 3.85Å; L303-F477 HydrophobicContact CD1-CZ 4.25Å; L303-F477 HydrophobicContact CD2-CD1 4.42Å; L303-F477 HydrophobicContact CD2-CE1 3.85Å; L303-F477 HydrophobicContact CG-CE1 4.43Å
304R37.3Very low34.9Very low140 Ų14099 Ų9953%0.52853%0.526SS..  trans-114.498.3177.9-163.1-179.6173.2-178.9-0.4109.9R302 D306 A307R302-R304 PolarHBondContact O-N 3.37Å; R304-D306 PolarHBondContact NE-O 3.4Å; R304-D306 PolarHBondContact NH2-O 3.28Å; R304-A307 HydrophobicContact CB-CB 4.39Å; R304-A307 HydrophobicContact CG-CB 4.1Å
305V39.5Very low34.6Very low115 Ų115101.7 Ų101.770%0.69754%0.54SS*.THydrogen-bonded Turntrans-77.3-9.3170.2-168.40000112.3
306D30.1Very low34.2Very low98 Ų98106.4 Ų106.452%0.52455%0.552SS.*THydrogen-bonded Turntrans-116.750.2169.1-58.6-47.4000112.4R304 P308 R429R304-D306 PolarHBondContact NE-O 3.4Å; R304-D306 PolarHBondContact NH2-O 3.28Å; D306-P308 WeakPolarHBondContact O-CD 3.47Å; D306-R429 IonicContact OD2-CZ 2.98Å; D306-R429 IonicContact OD2-NH2 3.48Å; D306-R429 PolarHBondContact OD2-NH2 2.88Å
307A27.4Very low33.9Very low56 Ų56109.8 Ų109.846%0.46357%0.573SS.*  trans-83.2109.6160.400000106R304 E309R304-A307 HydrophobicContact CB-CB 4.39Å; R304-A307 HydrophobicContact CG-CB 4.1Å; A307-E309 PolarHBondContact O-N 3.38Å; A307-E309 VanDerWaalsContact O-N 3.12Å
308P25.6Very low33.6Very low107 Ų107118.4 Ų118.470%0.69561%0.609SS**  trans-52.1128.3168.620.1-29.3000107.5D306 F310D306-P308 WeakPolarHBondContact O-CD 3.47Å; P308-F310 PolarHBondContact O-N 3.01Å
309E27.2Very low33.1Very low169 Ų169118.3 Ų118.379%0.7962%0.62SS**  trans-37.1121.5-178.2-169.3177.6178.500110A307 V311A307-E309 PolarHBondContact O-N 3.38Å; A307-E309 VanDerWaalsContact O-N 3.12Å; E309-V311 HydrophobicContact CG-CG2 4.44Å; E309-V311 PolarHBondContact O-N 3.24Å
310F26.7Very low32.1Very low174 Ų174121.8 Ų121.876%0.76365%0.647SS**  trans-66.389.9169176.3-98.5000106.7P308 P312P308-F310 PolarHBondContact O-N 3.01Å; F310-P312 HydrophobicContact CD1-CG 4.19Å; F310-P312 HydrophobicContact CE1-CB 4.15Å; F310-P312 HydrophobicContact CE1-CG 4.01Å; F310-P312 WeakPolarHBondContact O-CD 3.38Å
311V28.5Very low31.5Very low82 Ų82125.1 Ų125.150%0.49768%0.675SS.*  trans-75.1111.5166.1-1770000105.6E309 S313E309-V311 HydrophobicContact CG-CG2 4.44Å; E309-V311 PolarHBondContact O-N 3.24Å; V311-S313 PolarHBondContact O-N 3.05Å
312P24.9Very low31.2Very low72 Ų72127 Ų12747%0.46869%0.689SS.*  trans-55.4136.6179.5-22.634.1000109.3F310 A314 L315F310-P312 HydrophobicContact CD1-CG 4.19Å; F310-P312 HydrophobicContact CE1-CB 4.15Å; F310-P312 HydrophobicContact CE1-CG 4.01Å; F310-P312 WeakPolarHBondContact O-CD 3.38Å; P312-A314 PolarHBondContact O-N 2.63Å; P312-L315 PolarHBondContact O-N 3.25Å
313S27.8Very low30.8Very low115 Ų115128.2 Ų128.280%0.80469%0.693SS**G310 helixtrans-61.45.1-177.8-46.20000114.6V311 L315V311-S313 PolarHBondContact O-N 3.05Å; S313-L315 VanDerWaalsContact C-N 3.3Å
314A30.4Very low30.3Very low94 Ų94128.8 Ų128.878%0.77770%0.702SS**G310 helixtrans-74.3-12.3172.700000114.1P312P312-A314 PolarHBondContact O-N 2.63Å
315L30.2Very low30.3Very low139 Ų139131.6 Ų131.673%0.72871%0.714SS**G310 helixtrans-104.912.2-179.4-69.8175.5000115P312 S313P312-L315 PolarHBondContact O-N 3.25Å; S313-L315 VanDerWaalsContact C-N 3.3Å
316R31.2Very low30.4Very low230 Ų230129 Ų12987%0.86870%0.704SS**SBendtrans-94.2113.1164.5-94.6-174.6170.3-154.6-2.7109.8K318R316-K318 PolarHBondContact O-N 3.41Å
317D28.4Very low31.1Very low163 Ų163130.4 Ų130.487%0.87271%0.712SS**  trans-38.2103.9164.2-70.6-48.6000112.1
318K29.3Very low32.1Very low201 Ų201131.8 Ų131.887%0.87472%0.723SS**  trans-172.5144.9132.3-105.6170.1-179.2177.20112R316R316-K318 PolarHBondContact O-N 3.41Å
319P30.8Very low33.2Very low118 Ų118131.5 Ų131.577%0.76672%0.719SS**  trans-84.7142.9-161.333.1-33.4000113.8
320C26.5Very low33.7Very low119 Ų119128 Ų12880%0.80471%0.714SS**  trans53.891.5137.7-141.40000118S322C320-S322 PolarHBondContact O-N 2.89Å
321S31.1Very low34.1Very low112 Ų112128.9 Ų128.978%0.78372%0.72SS**  trans-77.894.6146.4164.10000108.9R323S321-R323 PolarHBondContact O-N 2.91Å
322S34.7Very low34.2Very low96 Ų96129 Ų12967%0.67174%0.738SS**  trans34.68113561.20000117.5C320C320-S322 PolarHBondContact O-N 2.89Å
323R32.8Very low34.6Very low237 Ų237132.5 Ų132.589%0.89475%0.752SS**  trans-104.3118.4132.2-84.6-175.7169.5177.2-2.8107S321S321-R323 PolarHBondContact O-N 2.91Å
324S35.7Very low34.7Very low67 Ų67131.8 Ų131.847%0.46975%0.754SS.*  trans-71.5137.8-172.8173.10000109.7A326 D327S324-A326 PolarHBondContact O-N 2.6Å; S324-A326 PolarHBondContact OG-N 2.67Å; S324-D327 PolarHBondContact O-N 3.24Å
325Y38.1Very low34.6Very low200 Ų200135.6 Ų135.678%0.78475%0.753SS**G310 helixtrans-52.5-21.9172.1-175.2-101.7000112.9A328 V329Y325-A328 PolarHBondContact O-N 2.91Å; Y325-V329 HydrophobicContact CE1-CG2 4.47Å
326A40.6Very low34.6Very low60 Ų60138.7 Ų138.750%0.49676%0.764SS.*G310 helixtrans-68.7-30.7175.300000113.7S324 A328S324-A326 PolarHBondContact O-N 2.6Å; S324-A326 PolarHBondContact OG-N 2.67Å; A326-A328 PolarHBondContact O-N 3.22Å
327D46.2Very low34.6Very low128 Ų128136.2 Ų136.268%0.68476%0.762SS**G310 helixtrans-73.3-17.4179.3-62.8-32.5000111.9S324S324-D327 PolarHBondContact O-N 3.24Å
328A48Very low34.9Very low84 Ų84134.2 Ų134.269%0.69476%0.756SS**G310 helixtrans-88.2-10.4-178.300000114.4Y325 A326Y325-A328 PolarHBondContact O-N 2.91Å; A326-A328 PolarHBondContact O-N 3.22Å
329V47.4Very low35.4Very low102 Ų102129.6 Ų129.662%0.61875%0.749SS**THydrogen-bonded Turntrans-111.5-5.2-175.3-157.10000113.3Y325Y325-V329 HydrophobicContact CE1-CG2 4.47Å
330S37.8Very low36.5Very low96 Ų96131.7 Ų131.767%0.67175%0.748SS**SBendtrans-109.272.2178-60.40000111.1
331E35.5Very low37.7Very low192 Ų192131.7 Ų131.790%0.89774%0.736SS**  trans179.882.9141.6-98.9171.5-157.200109N333E331-N333 PolarHBondContact O-N 2.81Å
332G31.2Very low39.3Very low85 Ų85130.9 Ų130.988%0.87673%0.727SS**  trans-67.5104.8155.800000108.6
333N32.6Very low41.4Very low144 Ų144132.5 Ų132.577%0.7772%0.724SS**  trans-142.5106.1148.8-148.4-3.3000108.6E331 K335E331-N333 PolarHBondContact O-N 2.81Å; N333-K335 PolarHBondContact O-N 3.26Å
334A30.2Very low43.8Very low100 Ų100123.6 Ų123.683%0.82669%0.693SS**  trans-57.610417600000109.7
335K29Very low46.1Very low174 Ų174120.4 Ų120.476%0.75767%0.671SS**  trans-124.8122.8150.3-73.3-173.2177.3-179.80105.7N333 Q337N333-K335 PolarHBondContact O-N 3.26Å; K335-Q337 PolarHBondContact O-N 3.44Å
336E28.5Very low48.2Very low205 Ų205113.5 Ų113.596%0.95866%0.66SS**  trans-52.490.6170.6-69.2167.9149.100108.2T338E336-T338 PolarHBondContact O-N 3.05Å
337Q31.5Very low50.2Low177 Ų177117 Ų11783%0.82766%0.662SS**  trans-82.7100.5170-77.5-179.5-23.900105.7K335 S339K335-Q337 PolarHBondContact O-N 3.44Å; Q337-S339 VanDerWaalsContact C-N 3.33Å; Q337-S339 PolarHBondContact O-N 2.94Å
338T35.8Very low52Low122 Ų122114.1 Ų114.175%0.74864%0.643SS**  trans-53.1106.7151.346.70000106E336 E340E336-T338 PolarHBondContact O-N 3.05Å; T338-E340 PolarHBondContact O-N 2.89Å
339S40Very low53.6Low104 Ų104112.5 Ų112.573%0.72763%0.625SS**  trans-61.299-179.455.40000108.7Q337 Q341Q337-S339 VanDerWaalsContact C-N 3.33Å; Q337-S339 PolarHBondContact O-N 2.94Å; S339-Q341 VanDerWaalsContact C-N 3.32Å; S339-Q341 PolarHBondContact O-N 2.83Å
340E52.2Low55.1Low161 Ų161111.7 Ų111.775%0.75263%0.628SS**  trans-63.592.8174.1-72174167.400108.4T338 T342T338-E340 PolarHBondContact O-N 2.89Å; E340-T342 HydrophobicContact CB-CG2 4.28Å; E340-T342 PolarHBondContact O-N 3.49Å; E340-T342 PolarHBondContact O-OG1 3.11Å; E340-T342 VanDerWaalsContact O-OG1 3.12Å
341Q53.2Low57Low119 Ų119109.9 Ų109.956%0.55663%0.625SS**  trans-57.6106.9167.3-75.7176-53.200107.4S339 P360 I362S339-Q341 VanDerWaalsContact C-N 3.32Å; S339-Q341 PolarHBondContact O-N 2.83Å; Q341-P360 PolarHBondContact NE2-O 3.26Å; Q341-I362 HydrophobicContact CB-CD1 3.99Å; Q341-I362 HydrophobicContact CB-CG1 4.02Å; Q341-I362 WeakPolarHBondContact O-CD1 3.45Å
342T65.1Low59.2Low95 Ų95107.3 Ų107.358%0.58362%0.617SS**  trans-120.7-11.5-173.9320000113.5E340E340-T342 HydrophobicContact CB-CG2 4.28Å; E340-T342 PolarHBondContact O-N 3.49Å; E340-T342 PolarHBondContact O-OG1 3.11Å; E340-T342 VanDerWaalsContact O-OG1 3.12Å
343E78.7Confident61.8Low131 Ų131104.4 Ų104.461%0.61258%0.583SS**  trans-106.7135.4-175.3-65-175.8168.500112.3F361 I362E343-F361 HydrophobicContact CB-CD1 4.03Å; E343-F361 HydrophobicContact CB-CE1 4.35Å; E343-I362 PolarHBondContact O-N 2.76Å
344I83.4Confident64.3Low49 Ų49102.1 Ų102.125%0.25158%0.576SS.*BIsolated β-bridgetrans-74.2140.3175.2-58.3-177.4000109.8G346 V349 I362 V374 L376I344-G346 PolarHBondContact O-N 3.04Å; I344-G346 VanDerWaalsContact O-N 3.13Å; I344-V349 HydrophobicContact CG2-CG2 3.62Å; I344-I362 CarbonylContact C-O 3.58Å; I344-I362 WeakPolarHBondContact CA-O 3.37Å; I344-V374 VanDerWaalsContact CD1-C 3.47Å; I344-V374 HydrophobicContact CD1-CB 4.48Å; I344-V374 WeakPolarHBondContact CD1-O 3.16Å; I344-L376 HydrophobicContact CD1-CD2 3.94Å; I344-L376 HydrophobicContact CD1-CG 4.04Å; I344-L376 HydrophobicContact CG1-CD2 3.42Å; I344-L376 VanDerWaalsContact CG1-CD2 3.42Å; I344-L376 HydrophobicContact CG1-CG 4.07Å
345C83.6Confident66.8Low1 Ų1103.3 Ų103.31%0.00756%0.56CS.*  trans-66.5107.9175-176.20000111.5Y347 F348 V349 F361 I362C345-Y347 PolarHBondContact O-N 3.11Å; C345-F348 HydrophobicContact CB-CB 3.71Å; C345-F348 WeakPolarHBondContact O-CB 3.16Å; C345-F348 PolarHBondContact O-N 3.2Å; C345-F348 PolarHBondContact SG-N 2.99Å; C345-F348 VanDerWaalsContact SG-N 3.37Å; C345-V349 PolarHBondContact O-N 2.88Å; C345-F361 HydrophobicContact CB-CB 3.61Å; C345-I362 PolarHBondContact N-O 2.97Å
346G81.8Confident69.4Low54 Ų5496.6 Ų96.656%0.55754%0.54SS*.Hα-helixtrans-59-32175.200000113.9I344 V349 A350I344-G346 PolarHBondContact O-N 3.04Å; I344-G346 VanDerWaalsContact O-N 3.13Å; G346-V349 PolarHBondContact O-N 3.01Å; G346-A350 WeakPolarHBondContact O-CB 3.47Å; G346-A350 PolarHBondContact O-N 2.94Å
347Y82.4Confident72Confident135 Ų13595.1 Ų95.153%0.52954%0.539SS..Hα-helixtrans-69.4-33.5175.4-64.2-84.4000112.5C345 A350 G351 N352 C353 W355C345-Y347 PolarHBondContact O-N 3.11Å; Y347-A350 PolarHBondContact O-N 2.73Å; Y347-G351 PolarHBondContact O-N 2.77Å; Y347-N352 CarbonylContact O-C 3.59Å; Y347-N352 PolarHBondContact O-N 2.66Å; Y347-C353 PolarHBondContact O-N 3.1Å; Y347-W355 HydrophobicContact CD2-CH2 4.3Å; Y347-W355 AromaticContact CD2-CZ3 3.59Å; Y347-W355 HydrophobicContact CD2-CZ3 3.59Å; Y347-W355 HydrophobicContact CE2-CH2 4.03Å; Y347-W355 AromaticContact CE2-CZ3 3.78Å; Y347-W355 HydrophobicContact CE2-CZ3 3.78Å; Y347-W355 HydrophobicContact CG-CZ3 4.11Å
348F84.6Confident74.5Confident67 Ų6790.8 Ų90.829%0.29453%0.533SS..Hα-helixtrans-71.7-40.3174.6-169.1-108.9000111.3C345 A350 G351 C353 H363 P373C345-F348 HydrophobicContact CB-CB 3.71Å; C345-F348 WeakPolarHBondContact O-CB 3.16Å; C345-F348 PolarHBondContact O-N 3.2Å; C345-F348 PolarHBondContact SG-N 2.99Å; C345-F348 VanDerWaalsContact SG-N 3.37Å; F348-A350 PolarHBondContact O-N 2.97Å; F348-G351 WeakPolarHBondContact O-CA 3.31Å; F348-G351 PolarHBondContact O-N 2.88Å; F348-C353 HydrophobicContact CB-CB 4.03Å; F348-C353 HydrophobicContact CD2-CB 4.05Å; F348-H363 VanDerWaalsContact CB-CD2 3.48Å; F348-H363 WeakPolarHBondContact CB-CD2 3.43Å; F348-H363 HydrophobicContact CD1-CB 3.66Å; F348-H363 AromaticContact CD1-CG 3.84Å; F348-H363 HydrophobicContact CD2-CB 4.21Å; F348-H363 AromaticContact CD2-CD2 3.77Å; F348-H363 AromaticContact CD2-CE1 3.63Å; F348-H363 AromaticContact CD2-CG 3.59Å; F348-H363 AromaticContact CD2-ND1 3.51Å; F348-H363 AromaticContact CD2-NE2 3.79Å; F348-H363 HydrophobicContact CE1-CB 3.66Å; F348-H363 HydrophobicContact CE2-CB 4.22Å; F348-H363 AromaticContact CE2-CG 3.92Å; F348-H363 AromaticContact CE2-ND1 3.66Å; F348-H363 HydrophobicContact CG-CB 3.94Å; F348-H363 AromaticContact CG-CD2 3.5Å; F348-H363 AromaticContact CG-CG 3.55Å; F348-H363 AromaticContact CG-ND1 3.99Å; F348-H363 AromaticContact CG-NE2 3.9Å; F348-H363 HydrophobicContact CZ-CB 3.96Å; F348-P373 HydrophobicContact CD1-CB 3.6Å; F348-P373 HydrophobicContact CD1-CG 3.56Å; F348-P373 HydrophobicContact CE1-CB 3.38Å; F348-P373 HydrophobicContact CE1-CG 3.73Å
349V80.5Confident76.9Confident50 Ų5085.6 Ų85.630%0.30350%0.502SS..Hα-helixtrans-61-34.5172.7177.30000111.9I344 C345 G346 G351 P373 V374I344-V349 HydrophobicContact CG2-CG2 3.62Å; C345-V349 PolarHBondContact O-N 2.88Å; G346-V349 PolarHBondContact O-N 3.01Å; V349-G351 PolarHBondContact O-N 3.28Å; V349-P373 HydrophobicContact CG2-CG 4.3Å; V349-V374 HydrophobicContact CG1-CG1 4.15Å; V349-V374 HydrophobicContact CG2-CG1 4.12Å
350A78.9Confident79.2Confident84 Ų8484.6 Ų84.669%0.69449%0.492SS*.THydrogen-bonded Turntrans-75.5-3.2173.500000114.3G346 Y347 F348G346-A350 WeakPolarHBondContact O-CB 3.47Å; G346-A350 PolarHBondContact O-N 2.94Å; Y347-A350 PolarHBondContact O-N 2.73Å; F348-A350 PolarHBondContact O-N 2.97Å
351G78.5Confident80.8Confident58 Ų5881.1 Ų81.160%0.59848%0.475SS*.THydrogen-bonded Turntrans96.5-10.2175.400000115.8Y347 F348 V349Y347-G351 PolarHBondContact O-N 2.77Å; F348-G351 WeakPolarHBondContact O-CA 3.31Å; F348-G351 PolarHBondContact O-N 2.88Å; V349-G351 PolarHBondContact O-N 3.28Å
352N81.9Confident82.4Confident138 Ų13876.9 Ų76.974%0.73846%0.456SS*.  trans-139.986.1-176.2-74.289.3000111.3Y347 P354Y347-N352 CarbonylContact O-C 3.59Å; Y347-N352 PolarHBondContact O-N 2.66Å; N352-P354 WeakPolarHBondContact O-CD 3.49Å
353C85.1Confident83.5Confident24 Ų2474.6 Ų74.616%0.16244%0.438CS..  trans-84.1118.9167.4-176.90000110.5Y347 F348 W355 C359 H363Y347-C353 PolarHBondContact O-N 3.1Å; F348-C353 HydrophobicContact CB-CB 4.03Å; F348-C353 HydrophobicContact CD2-CB 4.05Å; C353-W355 PolarHBondContact O-N 3.06Å; C353-W355 PolarHBondContact SG-N 3.06Å; C353-C359 VanDerWaalsContact SG-SG 3.68Å; C353-H363 WeakPolarHBondContact CB-NE2 3.29Å; C353-H363 PolarHBondContact SG-NE2 2.78Å
354P85.4Confident83.8Confident96 Ų9668.6 Ų68.662%0.62341%0.412SS*.THydrogen-bonded Turntrans-72.3-15179.429.4-33.9000113.2N352N352-P354 WeakPolarHBondContact O-CD 3.49Å
355W83.7Confident84.1Confident125 Ų12570.6 Ų70.647%0.47342%0.423SS..THydrogen-bonded Turntrans-93.9-9-176.2-61.8-75.8000114.2Y347 C353 D357 A358 C359Y347-W355 HydrophobicContact CD2-CH2 4.3Å; Y347-W355 AromaticContact CD2-CZ3 3.59Å; Y347-W355 HydrophobicContact CD2-CZ3 3.59Å; Y347-W355 HydrophobicContact CE2-CH2 4.03Å; Y347-W355 AromaticContact CE2-CZ3 3.78Å; Y347-W355 HydrophobicContact CE2-CZ3 3.78Å; Y347-W355 HydrophobicContact CG-CZ3 4.11Å; C353-W355 PolarHBondContact O-N 3.06Å; C353-W355 PolarHBondContact SG-N 3.06Å; W355-D357 PolarHBondContact O-N 3.07Å; W355-A358 CarbonylContact O-C 3.6Å; W355-A358 WeakPolarHBondContact O-CA 3.39Å; W355-A358 WeakPolarHBondContact O-CB 3.35Å; W355-A358 PolarHBondContact O-N 3.19Å; W355-C359 HydrophobicContact CB-CB 3.9Å; W355-C359 PolarHBondContact O-N 3.41Å
356G82.3Confident84.4Confident33 Ų3374.7 Ų74.734%0.3445%0.448SS..G310 helixtrans48.6-133.3-179.100000111.9A358 C359 H363G356-A358 PolarHBondContact O-N 2.91Å; G356-C359 VanDerWaalsContact O-CB 3.27Å; G356-C359 WeakPolarHBondContact O-CB 3.47Å; G356-C359 PolarHBondContact O-N 3.4Å; G356-C359 VanDerWaalsContact O-N 3.15Å; G356-H363 PolarHBondContact O-CE1 3.04Å
357D83Confident84.7Confident175 Ų17572.2 Ų72.294%0.93642%0.422SS*.G310 helixtrans-68.2-14.6178.9-57.7-27.9000114W355 C359W355-D357 PolarHBondContact O-N 3.07Å; D357-C359 VanDerWaalsContact C-N 3.27Å
358A84.9Confident85Confident85 Ų8574.8 Ų74.870%0.70244%0.439SS*.G310 helixtrans-88.37.8175.700000112.7W355 G356W355-A358 CarbonylContact O-C 3.6Å; W355-A358 WeakPolarHBondContact O-CA 3.39Å; W355-A358 WeakPolarHBondContact O-CB 3.35Å; W355-A358 PolarHBondContact O-N 3.19Å; G356-A358 PolarHBondContact O-N 2.91Å
359C86.8Confident84.8Confident14 Ų1474.6 Ų74.610%0.09544%0.44CS..  trans-62.7130.6178-170.20000110.7C353 W355 G356 D357 F361 H363C353-C359 VanDerWaalsContact SG-SG 3.68Å; W355-C359 HydrophobicContact CB-CB 3.9Å; W355-C359 PolarHBondContact O-N 3.41Å; G356-C359 VanDerWaalsContact O-CB 3.27Å; G356-C359 WeakPolarHBondContact O-CB 3.47Å; G356-C359 PolarHBondContact O-N 3.4Å; G356-C359 VanDerWaalsContact O-N 3.15Å; D357-C359 VanDerWaalsContact C-N 3.27Å; C359-F361 PolarHBondContact O-N 3.2Å; C359-F361 PolarHBondContact SG-N 3.39Å; C359-F361 PolarHBondContact SG-O 2.68Å; C359-H363 VanDerWaalsContact CB-NE2 3.35Å; C359-H363 WeakPolarHBondContact CB-NE2 3.48Å
360P86.6Confident85Confident82 Ų8274 Ų7453%0.53244%0.438SS..SBendtrans-69.8-18.1175.826.9-32.9000113Q341Q341-P360 PolarHBondContact NE2-O 3.26Å
361F87.5Confident85.4Confident88 Ų8877.6 Ų77.639%0.38644%0.441SS..SBendtrans-99.6154.2179.2-62.2-81.9000111.5E343 C345 C359 H363E343-F361 HydrophobicContact CB-CD1 4.03Å; E343-F361 HydrophobicContact CB-CE1 4.35Å; C345-F361 HydrophobicContact CB-CB 3.61Å; C359-F361 PolarHBondContact O-N 3.2Å; C359-F361 PolarHBondContact SG-N 3.39Å; C359-F361 PolarHBondContact SG-O 2.68Å; F361-H363 PolarHBondContact O-N 2.85Å
362I84.8Confident85.8Confident31 Ų3182.3 Ų82.316%0.15944%0.44CS..BIsolated β-bridgetrans-71.7128.1-177.8-64.7173.2000109.9Q341 E343 I344 C345 G364 L376 P377Q341-I362 HydrophobicContact CB-CD1 3.99Å; Q341-I362 HydrophobicContact CB-CG1 4.02Å; Q341-I362 WeakPolarHBondContact O-CD1 3.45Å; E343-I362 PolarHBondContact O-N 2.76Å; I344-I362 CarbonylContact C-O 3.58Å; I344-I362 WeakPolarHBondContact CA-O 3.37Å; C345-I362 PolarHBondContact N-O 2.97Å; I362-G364 PolarHBondContact O-N 3.37Å; I362-L376 HydrophobicContact CD1-CD2 4.23Å; I362-L376 HydrophobicContact CG2-CD2 4.42Å; I362-P377 HydrophobicContact CG2-CG 4.36Å
363H88.5Confident86.1Confident46 Ų4676.5 Ų76.521%0.21341%0.41CS..  trans-81.2104.2162.7-69.9179.7000107.5F348 C353 G356 C359 F361F348-H363 VanDerWaalsContact CB-CD2 3.48Å; F348-H363 WeakPolarHBondContact CB-CD2 3.43Å; F348-H363 HydrophobicContact CD1-CB 3.66Å; F348-H363 AromaticContact CD1-CG 3.84Å; F348-H363 HydrophobicContact CD2-CB 4.21Å; F348-H363 AromaticContact CD2-CD2 3.77Å; F348-H363 AromaticContact CD2-CE1 3.63Å; F348-H363 AromaticContact CD2-CG 3.59Å; F348-H363 AromaticContact CD2-ND1 3.51Å; F348-H363 AromaticContact CD2-NE2 3.79Å; F348-H363 HydrophobicContact CE1-CB 3.66Å; F348-H363 HydrophobicContact CE2-CB 4.22Å; F348-H363 AromaticContact CE2-CG 3.92Å; F348-H363 AromaticContact CE2-ND1 3.66Å; F348-H363 HydrophobicContact CG-CB 3.94Å; F348-H363 AromaticContact CG-CD2 3.5Å; F348-H363 AromaticContact CG-CG 3.55Å; F348-H363 AromaticContact CG-ND1 3.99Å; F348-H363 AromaticContact CG-NE2 3.9Å; F348-H363 HydrophobicContact CZ-CB 3.96Å; C353-H363 WeakPolarHBondContact CB-NE2 3.29Å; C353-H363 PolarHBondContact SG-NE2 2.78Å; G356-H363 PolarHBondContact O-CE1 3.04Å; C359-H363 VanDerWaalsContact CB-NE2 3.35Å; C359-H363 WeakPolarHBondContact CB-NE2 3.48Å; F361-H363 PolarHBondContact O-N 2.85Å
364G85.9Confident86.3Confident5 Ų576.9 Ų76.95%0.05241%0.412CS..PPolyproline II helixtrans-70.6162.2-177.100000113I362 P373 L375I362-G364 PolarHBondContact O-N 3.37Å; G364-P373 WeakPolarHBondContact O-CB 3.21Å; G364-L375 CarbonylContact C-O 3.37Å; G364-L375 WeakPolarHBondContact CA-O 3.49Å
365D89.9Confident86.5Confident91 Ų9173.2 Ų73.249%0.48739%0.386SS..EExtended strand (participates in β ladder)trans-75.4151.3170.8-61.2-46.8000110.6C367 P373 V374 L375D365-C367 PolarHBondContact O-N 3.26Å; D365-P373 CarbonylContact O-C 3.37Å; D365-P373 VanDerWaalsContact O-CA 3.32Å; D365-P373 WeakPolarHBondContact O-CA 3.35Å; D365-V374 PolarHBondContact O-N 3.08Å; D365-V374 VanDerWaalsContact O-N 3.14Å; D365-L375 HydrophobicContact CB-CB 4.05Å; D365-L375 PolarHBondContact N-O 3.22Å; D365-L375 WeakPolarHBondContact O-CB 3.35Å; D365-L375 PolarHBondContact O-N 2.87Å
366V89.5Confident86.7Confident87 Ų8767.9 Ų67.953%0.52737%0.367SS..EExtended strand (participates in β ladder)trans-72.6126.8-179.4-1790000110.2R372 P373V366-R372 WeakPolarHBondContact CA-O 3.31Å; V366-P373 HydrophobicContact CG2-CB 4.26Å
367C88.5Confident86.7Confident2 Ų269.5 Ų69.51%0.01437%0.372CS..PPolyproline II helixtrans-75127.7168.1177.90000109.9D365 L369 E371 R372 V374 L375 H386D365-C367 PolarHBondContact O-N 3.26Å; C367-L369 PolarHBondContact O-N 3.32Å; C367-L369 VanDerWaalsContact O-N 3.15Å; C367-E371 WeakPolarHBondContact O-CA 3.41Å; C367-E371 PolarHBondContact O-N 3.26Å; C367-R372 PolarHBondContact N-O 3.17Å; C367-V374 HydrophobicContact CB-CG2 4.14Å; C367-L375 HydrophobicContact CB-CD1 4.28Å; C367-L375 HydrophobicContact CB-CD2 4.29Å; C367-L375 HydrophobicContact CB-CG 4.1Å; C367-H386 PolarHBondContact SG-NE2 2.98Å; C367-H386 VanDerWaalsContact SG-NE2 3.39Å
368E87.3Confident86.8Confident190 Ų19068.6 Ų68.689%0.88837%0.367SS*.THydrogen-bonded Turntrans-63.6-18.3-179.6-61.4179.1173.300114.3
369L81.5Confident86.9Confident62 Ų6267 Ų6733%0.32535%0.346SS..THydrogen-bonded Turntrans-93-39-177.2-65.7167.6000113.5C367 C390 L391C367-L369 PolarHBondContact O-N 3.32Å; C367-L369 VanDerWaalsContact O-N 3.15Å; L369-C390 HydrophobicContact CB-CB 4.37Å; L369-C390 WeakPolarHBondContact CB-SG 3.3Å; L369-C390 HydrophobicContact CD1-CB 4.2Å; L369-L391 HydrophobicContact CD1-CB 4.4Å; L369-L391 HydrophobicContact CD1-CD2 3.42Å; L369-L391 VanDerWaalsContact CD1-CD2 3.42Å; L369-L391 HydrophobicContact CD1-CG 3.47Å; L369-L391 VanDerWaalsContact CD1-CG 3.47Å; L369-L391 HydrophobicContact CD2-CD2 3.96Å; L369-L391 HydrophobicContact CG-CD2 4.35Å
370C85.3Confident87Confident37 Ų3770.9 Ų70.925%0.2537%0.372CS..THydrogen-bonded Turntrans-106.5-3.9178.565.70000114R372 C390C370-R372 WeakPolarHBondContact O-CG 3.3Å; C370-R372 PolarHBondContact O-N 3.31Å; C370-C390 VanDerWaalsContact CB-SG 3.56Å
371E86.7Confident87.2Confident161 Ų16174.7 Ų74.775%0.75238%0.382SS*.  trans55.520.8-178.4-58.5-177.6178.100114.4C367C367-E371 WeakPolarHBondContact O-CA 3.41Å; C367-E371 PolarHBondContact O-N 3.26Å
372R85.7Confident87.2Confident157 Ų15775.8 Ų75.859%0.59239%0.39SS*.SBendtrans-104.4144178.3-65.6169.5-172.7175.84.1111.1V366 C367 C370 V374V366-R372 WeakPolarHBondContact CA-O 3.31Å; C367-R372 PolarHBondContact N-O 3.17Å; C370-R372 WeakPolarHBondContact O-CG 3.3Å; C370-R372 PolarHBondContact O-N 3.31Å; R372-V374 HydrophobicContact CB-CG1 3.82Å; R372-V374 HydrophobicContact CB-CG2 4.42Å; R372-V374 PolarHBondContact O-N 2.86Å
373P89.5Confident87.5Confident16 Ų1675 Ų7510%0.10439%0.386CS..EExtended strand (participates in β ladder)trans-77.967.1179.232.6-35.3000112.1F348 V349 G364 D365 V366F348-P373 HydrophobicContact CD1-CB 3.6Å; F348-P373 HydrophobicContact CD1-CG 3.56Å; F348-P373 HydrophobicContact CE1-CB 3.38Å; F348-P373 HydrophobicContact CE1-CG 3.73Å; V349-P373 HydrophobicContact CG2-CG 4.3Å; G364-P373 WeakPolarHBondContact O-CB 3.21Å; D365-P373 CarbonylContact O-C 3.37Å; D365-P373 VanDerWaalsContact O-CA 3.32Å; D365-P373 WeakPolarHBondContact O-CA 3.35Å; V366-P373 HydrophobicContact CG2-CB 4.26Å
374V88.1Confident87.6Confident32 Ų3275.2 Ų75.219%0.19440%0.396CS..EExtended strand (participates in β ladder)trans-114.31.9-171.1-62.50000113.8I344 V349 D365 C367 R372 H386I344-V374 VanDerWaalsContact CD1-C 3.47Å; I344-V374 HydrophobicContact CD1-CB 4.48Å; I344-V374 WeakPolarHBondContact CD1-O 3.16Å; V349-V374 HydrophobicContact CG1-CG1 4.15Å; V349-V374 HydrophobicContact CG2-CG1 4.12Å; D365-V374 PolarHBondContact O-N 3.08Å; D365-V374 VanDerWaalsContact O-N 3.14Å; C367-V374 HydrophobicContact CB-CG2 4.14Å; R372-V374 HydrophobicContact CB-CG1 3.82Å; R372-V374 HydrophobicContact CB-CG2 4.42Å; R372-V374 PolarHBondContact O-N 2.86Å; V374-H386 WeakPolarHBondContact CG2-CE1 3.37Å; V374-H386 VanDerWaalsContact CG2-NE2 3.3Å; V374-H386 WeakPolarHBondContact CG2-NE2 3.41Å
375L90Very high87.9Confident18 Ų1879 Ų799%0.09441%0.412CS..EExtended strand (participates in β ladder)trans-88130.1175.7-57.9179.6000110.1G364 D365 C367 N383G364-L375 CarbonylContact C-O 3.37Å; G364-L375 WeakPolarHBondContact CA-O 3.49Å; D365-L375 HydrophobicContact CB-CB 4.05Å; D365-L375 PolarHBondContact N-O 3.22Å; D365-L375 WeakPolarHBondContact O-CB 3.35Å; D365-L375 PolarHBondContact O-N 2.87Å; C367-L375 HydrophobicContact CB-CD1 4.28Å; C367-L375 HydrophobicContact CB-CD2 4.29Å; C367-L375 HydrophobicContact CB-CG 4.1Å; L375-N383 WeakPolarHBondContact CA-OD1 3.39Å; L375-N383 HydrophobicContact CD2-CB 4.07Å
376L87.5Confident88Confident13 Ų1377 Ų777%0.06840%0.4CS..  trans-83.4121.1176-72.8170.5000110I344 I362 D378 N379 M382 N383I344-L376 HydrophobicContact CD1-CD2 3.94Å; I344-L376 HydrophobicContact CD1-CG 4.04Å; I344-L376 HydrophobicContact CG1-CD2 3.42Å; I344-L376 VanDerWaalsContact CG1-CD2 3.42Å; I344-L376 HydrophobicContact CG1-CG 4.07Å; I362-L376 HydrophobicContact CD1-CD2 4.23Å; I362-L376 HydrophobicContact CG2-CD2 4.42Å; L376-D378 PolarHBondContact O-N 3.4Å; L376-D378 VanDerWaalsContact O-N 3.14Å; L376-N379 HydrophobicContact CB-CB 3.76Å; L376-N379 HydrophobicContact CD1-CB 3.88Å; L376-N379 HydrophobicContact CG-CB 4.49Å; L376-N379 PolarHBondContact O-N 3.49Å; L376-M382 HydrophobicContact CD1-CB 4.36Å; L376-M382 HydrophobicContact CD1-CE 4Å; L376-M382 HydrophobicContact CD1-SD 3.78Å; L376-N383 PolarHBondContact N-OD1 3.39Å; L376-N383 PolarHBondContact O-ND2 2.93Å
377P83.3Confident88Confident67 Ų6777.7 Ų77.744%0.43539%0.393SS..THydrogen-bonded Turntrans-53.3-38.8-177.3-29.736.6000114.2I362I362-P377 HydrophobicContact CG2-CG 4.36Å
378D84.2Confident88.3Confident157 Ų15784.2 Ų84.284%0.8442%0.417SS*.THydrogen-bonded Turntrans-103.19.9-174.1-62.8-39.9000114.4L376L376-D378 PolarHBondContact O-N 3.4Å; L376-D378 VanDerWaalsContact O-N 3.14Å
379N88.5Confident88.5Confident50 Ų5079.2 Ų79.227%0.26740%0.396SS..  trans-127.284.7-178-163.8-30.7000113L376 E381 M382 N383L376-N379 HydrophobicContact CB-CB 3.76Å; L376-N379 HydrophobicContact CD1-CB 3.88Å; L376-N379 HydrophobicContact CG-CB 4.49Å; L376-N379 PolarHBondContact O-N 3.49Å; N379-E381 VanDerWaalsContact C-N 3.31Å; N379-E381 PolarHBondContact O-N 2.76Å; N379-E381 PolarHBondContact OD1-N 3.36Å; N379-M382 HydrophobicContact CB-CB 4.4Å; N379-M382 WeakPolarHBondContact ND2-CG 3.47Å; N379-M382 PolarHBondContact ND2-SD 2.67Å; N379-M382 PolarHBondContact OD1-N 3.43Å; N379-N383 WeakPolarHBondContact O-CB 3.23Å; N379-N383 PolarHBondContact O-N 3.41Å; N379-N383 VanDerWaalsContact O-N 3.16Å; N379-N383 PolarHBondContact O-ND2 3.02Å; N379-N383 PolarHBondContact O-OD1 3.45Å
380P88.1Confident88.8Confident97 Ų9776.7 Ų76.763%0.6338%0.383SS*.Hα-helixtrans-67.3-28.9-177.126.9-34.6000113.5A384P380-A384 WeakPolarHBondContact O-CB 3.45Å; P380-A384 PolarHBondContact O-N 3.25Å
381E90.5Very high89Confident161 Ų16179.2 Ų79.275%0.75239%0.393SS*.Hα-helixtrans-69.9-50.4-179.3-173.7175.5-174.200111.1N379 N383 A384 E385N379-E381 VanDerWaalsContact C-N 3.31Å; N379-E381 PolarHBondContact O-N 2.76Å; N379-E381 PolarHBondContact OD1-N 3.36Å; E381-N383 VanDerWaalsContact C-N 3.28Å; E381-N383 PolarHBondContact O-N 3.22Å; E381-A384 PolarHBondContact O-N 2.71Å; E381-E385 PolarHBondContact O-N 2.91Å
382M87.3Confident89Confident112 Ų11273.3 Ų73.355%0.55237%0.372SS*.Hα-helixtrans-62.7-36.1174.6-73-174.466.600112L376 N379 E385 H386L376-M382 HydrophobicContact CD1-CB 4.36Å; L376-M382 HydrophobicContact CD1-CE 4Å; L376-M382 HydrophobicContact CD1-SD 3.78Å; N379-M382 HydrophobicContact CB-CB 4.4Å; N379-M382 WeakPolarHBondContact ND2-CG 3.47Å; N379-M382 PolarHBondContact ND2-SD 2.67Å; N379-M382 PolarHBondContact OD1-N 3.43Å; M382-E385 PolarHBondContact O-N 3.23Å; M382-H386 WeakPolarHBondContact O-CB 3.3Å; M382-H386 PolarHBondContact O-N 3.19Å
383N91.1Very high88.9Confident15 Ų1571 Ų718%0.0837%0.368CS..Hα-helixtrans-65.9-40175.5-69.5-9.1000112.4L375 L376 N379 E381 R387L375-N383 WeakPolarHBondContact CA-OD1 3.39Å; L375-N383 HydrophobicContact CD2-CB 4.07Å; L376-N383 PolarHBondContact N-OD1 3.39Å; L376-N383 PolarHBondContact O-ND2 2.93Å; N379-N383 WeakPolarHBondContact O-CB 3.23Å; N379-N383 PolarHBondContact O-N 3.41Å; N379-N383 VanDerWaalsContact O-N 3.16Å; N379-N383 PolarHBondContact O-ND2 3.02Å; N379-N383 PolarHBondContact O-OD1 3.45Å; E381-N383 VanDerWaalsContact C-N 3.28Å; E381-N383 PolarHBondContact O-N 3.22Å; N383-R387 WeakPolarHBondContact O-CB 3.38Å; N383-R387 WeakPolarHBondContact O-CG 3.25Å; N383-R387 PolarHBondContact O-N 3.27Å
384A90.6Very high88.6Confident49 Ų4973.8 Ų73.841%0.40538%0.38SS..Hα-helixtrans-65.2-41.8175.400000111.2P380 E381 R387 R388P380-A384 WeakPolarHBondContact O-CB 3.45Å; P380-A384 PolarHBondContact O-N 3.25Å; E381-A384 PolarHBondContact O-N 2.71Å; A384-R387 PolarHBondContact O-N 3.34Å; A384-R388 WeakPolarHBondContact O-CB 3.32Å; A384-R388 PolarHBondContact O-N 2.98Å
385E92Very high88.3Confident86 Ų8679 Ų7940%0.40240%0.402SS..Hα-helixtrans-65.2-44175.9179.460.3-174.600112E381 M382 R387 R388 I389E381-E385 PolarHBondContact O-N 2.91Å; M382-E385 PolarHBondContact O-N 3.23Å; E385-R387 PolarHBondContact O-N 3.48Å; E385-R388 WeakPolarHBondContact O-CB 3.23Å; E385-R388 PolarHBondContact O-N 3.39Å; E385-R388 IonicContact OE1-CZ 3.78Å; E385-R388 IonicContact OE1-NE 3.68Å; E385-R388 IonicContact OE1-NH2 3.88Å; E385-R388 PolarHBondContact OE1-NH2 3.42Å; E385-R388 IonicContact OE2-CZ 3.56Å; E385-R388 IonicContact OE2-NE 2.78Å; E385-R388 PolarHBondContact OE2-NE 3.03Å; E385-R388 IonicContact OE2-NH2 3.25Å; E385-R388 PolarHBondContact OE2-NH2 3.39Å; E385-I389 HydrophobicContact CG-CD1 4.1Å; E385-I389 WeakPolarHBondContact O-CG1 3.35Å; E385-I389 PolarHBondContact O-N 3.41Å
386H92.8Very high87.8Confident48 Ų4882.1 Ų82.122%0.22242%0.415CS..Hα-helixtrans-57.7-50.3172.8172.673000110.9C367 V374 M382 R388 I389 C390C367-H386 PolarHBondContact SG-NE2 2.98Å; C367-H386 VanDerWaalsContact SG-NE2 3.39Å; V374-H386 WeakPolarHBondContact CG2-CE1 3.37Å; V374-H386 VanDerWaalsContact CG2-NE2 3.3Å; V374-H386 WeakPolarHBondContact CG2-NE2 3.41Å; M382-H386 WeakPolarHBondContact O-CB 3.3Å; M382-H386 PolarHBondContact O-N 3.19Å; H386-R388 VanDerWaalsContact C-N 3.27Å; H386-R388 PolarHBondContact O-N 3Å; H386-I389 PolarHBondContact O-N 3.03Å; H386-C390 VanDerWaalsContact O-CB 3.22Å; H386-C390 WeakPolarHBondContact O-CB 3.46Å; H386-C390 PolarHBondContact O-N 2.83Å
387R90.4Very high87.4Confident101 Ų10187 Ų8738%0.38144%0.437SS..Hα-helixtrans-57.9-39.8177.8-77.7-175-69.6-95.9-0.8112N383 A384 E385 C390 L391N383-R387 WeakPolarHBondContact O-CB 3.38Å; N383-R387 WeakPolarHBondContact O-CG 3.25Å; N383-R387 PolarHBondContact O-N 3.27Å; A384-R387 PolarHBondContact O-N 3.34Å; E385-R387 PolarHBondContact O-N 3.48Å; R387-C390 PolarHBondContact O-N 3.48Å; R387-L391 WeakPolarHBondContact O-CB 3.05Å; R387-L391 VanDerWaalsContact O-CG 3.26Å; R387-L391 WeakPolarHBondContact O-CG 3.19Å; R387-L391 PolarHBondContact O-N 3.25Å
388R93.8Very high87Confident140 Ų14087.9 Ų87.953%0.52844%0.437SS..Hα-helixtrans-63-45.8176.4-170.6-167.767.572.90.3112A384 E385 H386 A392A384-R388 WeakPolarHBondContact O-CB 3.32Å; A384-R388 PolarHBondContact O-N 2.98Å; E385-R388 WeakPolarHBondContact O-CB 3.23Å; E385-R388 PolarHBondContact O-N 3.39Å; E385-R388 IonicContact OE1-CZ 3.78Å; E385-R388 IonicContact OE1-NE 3.68Å; E385-R388 IonicContact OE1-NH2 3.88Å; E385-R388 PolarHBondContact OE1-NH2 3.42Å; E385-R388 IonicContact OE2-CZ 3.56Å; E385-R388 IonicContact OE2-NE 2.78Å; E385-R388 PolarHBondContact OE2-NE 3.03Å; E385-R388 IonicContact OE2-NH2 3.25Å; E385-R388 PolarHBondContact OE2-NH2 3.39Å; H386-R388 VanDerWaalsContact C-N 3.27Å; H386-R388 PolarHBondContact O-N 3Å; R388-A392 PolarHBondContact O-N 3.12Å
389I92.1Very high86.7Confident85 Ų8586 Ų8644%0.43642%0.423SS..Hα-helixtrans-66.3-43.5177.3-65.7167.2000110.4E385 H386 A392 E393E385-I389 HydrophobicContact CG-CD1 4.1Å; E385-I389 WeakPolarHBondContact O-CG1 3.35Å; E385-I389 PolarHBondContact O-N 3.41Å; H386-I389 PolarHBondContact O-N 3.03Å; I389-A392 PolarHBondContact O-N 2.92Å; I389-E393 PolarHBondContact O-N 2.65Å
390C87.6Confident86Confident8 Ų885.3 Ų85.35%0.05442%0.42CS..Hα-helixtrans-64.6-41.9-178.7-160.90000111.9L369 C370 H386 R387 E393 H394L369-C390 HydrophobicContact CB-CB 4.37Å; L369-C390 WeakPolarHBondContact CB-SG 3.3Å; L369-C390 HydrophobicContact CD1-CB 4.2Å; C370-C390 VanDerWaalsContact CB-SG 3.56Å; H386-C390 VanDerWaalsContact O-CB 3.22Å; H386-C390 WeakPolarHBondContact O-CB 3.46Å; H386-C390 PolarHBondContact O-N 2.83Å; R387-C390 PolarHBondContact O-N 3.48Å; C390-E393 PolarHBondContact O-N 2.76Å; C390-H394 WeakPolarHBondContact O-CB 3.45Å; C390-H394 PolarHBondContact O-N 3.46Å
391L88.3Confident85.3Confident90 Ų9083.2 Ų83.247%0.47141%0.411SS..Hα-helixtrans-59.4-45.4172.7-77.9169.5000111.6L369 R387 E393 H394 E395L369-L391 HydrophobicContact CD1-CB 4.4Å; L369-L391 HydrophobicContact CD1-CD2 3.42Å; L369-L391 VanDerWaalsContact CD1-CD2 3.42Å; L369-L391 HydrophobicContact CD1-CG 3.47Å; L369-L391 VanDerWaalsContact CD1-CG 3.47Å; L369-L391 HydrophobicContact CD2-CD2 3.96Å; L369-L391 HydrophobicContact CG-CD2 4.35Å; R387-L391 WeakPolarHBondContact O-CB 3.05Å; R387-L391 VanDerWaalsContact O-CG 3.26Å; R387-L391 WeakPolarHBondContact O-CG 3.19Å; R387-L391 PolarHBondContact O-N 3.25Å; L391-E393 VanDerWaalsContact C-N 3.34Å; L391-E393 PolarHBondContact O-N 3.15Å; L391-H394 PolarHBondContact O-N 3.17Å; L391-E395 PolarHBondContact O-N 3.02Å
392A87.8Confident84.7Confident38 Ų3882.4 Ų82.431%0.31441%0.405SS..Hα-helixtrans-68.5-30.6-179.900000113.2R388 I389 K396R388-A392 PolarHBondContact O-N 3.12Å; I389-A392 PolarHBondContact O-N 2.92Å; A392-K396 WeakPolarHBondContact O-CG 3.47Å
393E84.5Confident84.2Confident108 Ų10878.1 Ų78.151%0.50539%0.386SS..Hα-helixtrans-70.9-44.2171.6-175.1164.1-148.800110.8I389 C390 L391 E395 K396 E397I389-E393 PolarHBondContact O-N 2.65Å; C390-E393 PolarHBondContact O-N 2.76Å; L391-E393 VanDerWaalsContact C-N 3.34Å; L391-E393 PolarHBondContact O-N 3.15Å; E393-E395 PolarHBondContact O-N 2.87Å; E393-K396 WeakPolarHBondContact O-CB 3.44Å; E393-K396 PolarHBondContact O-N 2.98Å; E393-K396 VanDerWaalsContact O-N 3.13Å; E393-E397 PolarHBondContact O-N 3.33Å
394H81.5Confident83.7Confident74 Ų7480.7 Ų80.734%0.34340%0.399SS..Hα-helixtrans-61.6-42.9177.1-165.770000112.6C390 L391 K396 E397 M398C390-H394 WeakPolarHBondContact O-CB 3.45Å; C390-H394 PolarHBondContact O-N 3.46Å; L391-H394 PolarHBondContact O-N 3.17Å; H394-K396 PolarHBondContact O-N 2.91Å; H394-E397 PolarHBondContact O-N 2.91Å; H394-M398 WeakPolarHBondContact O-CG 3.39Å; H394-M398 PolarHBondContact O-N 3.47Å
395E82.6Confident83Confident141 Ų14181.4 Ų81.466%0.65941%0.405SS*.Hα-helixtrans-56.5-38.8173.9-83.7-177.4155.500112.3L391 E393 M398 E399L391-E395 PolarHBondContact O-N 3.02Å; E393-E395 PolarHBondContact O-N 2.87Å; E395-M398 PolarHBondContact O-N 2.7Å; E395-E399 PolarHBondContact O-N 2.58Å
396K79.6Confident82.6Confident84 Ų8482.5 Ų82.537%0.36541%0.405SS..Hα-helixtrans-71.3-40.7177.9-68.1176.4-172-154.20112.3D299 A392 E393 H394 M398 E399 V400D299-K396 WeakPolarHBondContact OD1-CE 3.32Å; D299-K396 IonicContact OD1-NZ 2.74Å; D299-K396 PolarHBondContact OD1-NZ 2.88Å; A392-K396 WeakPolarHBondContact O-CG 3.47Å; E393-K396 WeakPolarHBondContact O-CB 3.44Å; E393-K396 PolarHBondContact O-N 2.98Å; E393-K396 VanDerWaalsContact O-N 3.13Å; H394-K396 PolarHBondContact O-N 2.91Å; K396-M398 VanDerWaalsContact C-N 3.28Å; K396-M398 PolarHBondContact O-N 3.11Å; K396-E399 PolarHBondContact O-N 3.45Å; K396-V400 WeakPolarHBondContact O-CG2 3.47Å; K396-V400 PolarHBondContact O-N 3.17Å
397E77.9Confident82.4Confident116 Ų11680.2 Ų80.254%0.54240%0.395SS..Hα-helixtrans-62-39.9173.8-70.8-178163.200111E393 H394 V400 A401E393-E397 PolarHBondContact O-N 3.33Å; H394-E397 PolarHBondContact O-N 2.91Å; E397-V400 PolarHBondContact O-N 3.39Å; E397-A401 VanDerWaalsContact O-CB 3.32Å; E397-A401 WeakPolarHBondContact O-CB 3.33Å; E397-A401 PolarHBondContact O-N 3.39Å
398M75.7Confident82Confident86 Ų8677.2 Ų77.242%0.42439%0.392SS..Hα-helixtrans-61.1-47.6173.1-70.5-177.275.900111.5H394 E395 K396 V400 A401 F402H394-M398 WeakPolarHBondContact O-CG 3.39Å; H394-M398 PolarHBondContact O-N 3.47Å; E395-M398 PolarHBondContact O-N 2.7Å; K396-M398 VanDerWaalsContact C-N 3.28Å; K396-M398 PolarHBondContact O-N 3.11Å; M398-V400 VanDerWaalsContact C-N 3.34Å; M398-V400 PolarHBondContact O-N 2.84Å; M398-A401 WeakPolarHBondContact O-CB 3.33Å; M398-A401 PolarHBondContact O-N 3.01Å; M398-A401 VanDerWaalsContact O-N 3.15Å; M398-F402 HydrophobicContact CB-CE2 4.42Å; M398-F402 HydrophobicContact CE-CE2 4.27Å; M398-F402 WeakPolarHBondContact O-CD2 3.48Å; M398-F402 PolarHBondContact O-N 3.22Å
399E78Confident81.7Confident116 Ų11677.9 Ų77.954%0.54240%0.4SS..Hα-helixtrans-59.2-43.1177.7-174.6180-176.600112.5E395 K396 F402 T403E395-E399 PolarHBondContact O-N 2.58Å; K396-E399 PolarHBondContact O-N 3.45Å; E399-F402 PolarHBondContact O-N 3.23Å; E399-T403 PolarHBondContact O-N 3.19Å; E399-T403 PolarHBondContact O-OG1 2.86Å
400V74.6Confident81.7Confident36 Ų3675.6 Ų75.622%0.21839%0.389CS..Hα-helixtrans-62.3-45.5174166.50000110.8L303 K396 E397 M398 F402 T403 I404L303-V400 HydrophobicContact CD1-CG2 4.12Å; L303-V400 HydrophobicContact CD2-CB 4.46Å; L303-V400 HydrophobicContact CD2-CG1 3.57Å; L303-V400 HydrophobicContact CD2-CG2 3.99Å; L303-V400 HydrophobicContact CG-CG2 4.32Å; K396-V400 WeakPolarHBondContact O-CG2 3.47Å; K396-V400 PolarHBondContact O-N 3.17Å; E397-V400 PolarHBondContact O-N 3.39Å; M398-V400 VanDerWaalsContact C-N 3.34Å; M398-V400 PolarHBondContact O-N 2.84Å; V400-F402 VanDerWaalsContact C-N 3.34Å; V400-F402 PolarHBondContact O-N 3.42Å; V400-T403 WeakPolarHBondContact O-CB 3.27Å; V400-T403 PolarHBondContact O-N 3.29Å; V400-T403 VanDerWaalsContact O-N 3.12Å; V400-I404 HydrophobicContact CG1-CD1 3.68Å; V400-I404 HydrophobicContact CG1-CG1 4.29Å; V400-I404 WeakPolarHBondContact O-CG1 3.33Å; V400-I404 PolarHBondContact O-N 2.81Å
401A72.4Confident81.9Confident53 Ų5378.5 Ų78.544%0.43840%0.401SS..Hα-helixtrans-61.4-42.2178.600000111.6E397 M398 T403 I404 A405E397-A401 VanDerWaalsContact O-CB 3.32Å; E397-A401 WeakPolarHBondContact O-CB 3.33Å; E397-A401 PolarHBondContact O-N 3.39Å; M398-A401 WeakPolarHBondContact O-CB 3.33Å; M398-A401 PolarHBondContact O-N 3.01Å; M398-A401 VanDerWaalsContact O-N 3.15Å; A401-T403 VanDerWaalsContact C-N 3.32Å; A401-T403 PolarHBondContact O-N 3.17Å; A401-I404 PolarHBondContact O-N 3.02Å; A401-A405 VanDerWaalsContact O-CB 3.3Å; A401-A405 WeakPolarHBondContact O-CB 3.36Å; A401-A405 PolarHBondContact O-N 2.83Å
402F77.1Confident82.2Confident144 Ų14474.2 Ų74.263%0.63238%0.379SS*.Hα-helixtrans-61-41.1172.9-80-67.1000112M398 E399 V400 A405 R406M398-F402 HydrophobicContact CB-CE2 4.42Å; M398-F402 HydrophobicContact CE-CE2 4.27Å; M398-F402 WeakPolarHBondContact O-CD2 3.48Å; M398-F402 PolarHBondContact O-N 3.22Å; E399-F402 PolarHBondContact O-N 3.23Å; V400-F402 VanDerWaalsContact C-N 3.34Å; V400-F402 PolarHBondContact O-N 3.42Å; F402-A405 PolarHBondContact O-N 3.35Å; F402-R406 PolarHBondContact O-N 2.81Å
403T78.5Confident82.4Confident23 Ų2373.6 Ų73.614%0.14138%0.376CS..Hα-helixtrans-66.8-41.8178-53.90000111.7E399 V400 A401 R406 S407 F477E399-T403 PolarHBondContact O-N 3.19Å; E399-T403 PolarHBondContact O-OG1 2.86Å; V400-T403 WeakPolarHBondContact O-CB 3.27Å; V400-T403 PolarHBondContact O-N 3.29Å; V400-T403 VanDerWaalsContact O-N 3.12Å; A401-T403 VanDerWaalsContact C-N 3.32Å; A401-T403 PolarHBondContact O-N 3.17Å; T403-R406 PolarHBondContact O-N 2.91Å; T403-S407 PolarHBondContact O-N 3.45Å; T403-S407 VanDerWaalsContact O-N 3.15Å; T403-S407 PolarHBondContact O-OG 2.96Å; T403-F477 HydrophobicContact CG2-CB 4.05Å; T403-F477 HydrophobicContact CG2-CD1 4.49Å; T403-F477 HydrophobicContact CG2-CD2 3.35Å; T403-F477 HydrophobicContact CG2-CE2 3.97Å; T403-F477 HydrophobicContact CG2-CG 3.69Å
404I80.8Confident82.7Confident68 Ų6870.6 Ų70.635%0.34936%0.363SS..Hα-helixtrans-63.9-44.5174.5-68.6169.2000110.3V400 A401 R406 S407 A408 L420 F477V400-I404 HydrophobicContact CG1-CD1 3.68Å; V400-I404 HydrophobicContact CG1-CG1 4.29Å; V400-I404 WeakPolarHBondContact O-CG1 3.33Å; V400-I404 PolarHBondContact O-N 2.81Å; A401-I404 PolarHBondContact O-N 3.02Å; I404-R406 VanDerWaalsContact C-N 3.34Å; I404-R406 PolarHBondContact O-N 3.25Å; I404-S407 CarbonylContact O-C 3.4Å; I404-S407 WeakPolarHBondContact O-CA 3.19Å; I404-S407 VanDerWaalsContact O-CB 3.3Å; I404-S407 WeakPolarHBondContact O-CB 3.5Å; I404-S407 PolarHBondContact O-N 3.05Å; I404-A408 PolarHBondContact O-N 3.01Å; I404-A408 VanDerWaalsContact O-N 3.15Å; I404-L420 HydrophobicContact CG2-CD1 4.23Å; I404-F477 HydrophobicContact CG1-CB 4.05Å; I404-F477 HydrophobicContact CG1-CD1 4.32Å
405A76Confident83.1Confident65 Ų6568.7 Ų68.754%0.53736%0.358SS..Hα-helixtrans-59.9-43.2177.800000111.8A401 F402 S407 A408A401-A405 VanDerWaalsContact O-CB 3.3Å; A401-A405 WeakPolarHBondContact O-CB 3.36Å; A401-A405 PolarHBondContact O-N 2.83Å; F402-A405 PolarHBondContact O-N 3.35Å; A405-S407 PolarHBondContact O-N 3Å; A405-A408 VanDerWaalsContact O-CB 3.24Å; A405-A408 WeakPolarHBondContact O-CB 3.34Å; A405-A408 PolarHBondContact O-N 2.81Å
406R82.5Confident83.5Confident109 Ų10964.7 Ų64.741%0.41134%0.34SS..Hα-helixtrans-62.4-25.2173-17018064.7177.7-1.1112.6F402 T403 I404 E484F402-R406 PolarHBondContact O-N 2.81Å; T403-R406 PolarHBondContact O-N 2.91Å; I404-R406 VanDerWaalsContact C-N 3.34Å; I404-R406 PolarHBondContact O-N 3.25Å; R406-E484 IonicContact CZ-OE2 2.99Å; R406-E484 IonicContact NH1-OE1 2.9Å; R406-E484 IonicContact NH1-OE2 3.03Å; R406-E484 IonicContact NH2-OE1 3.39Å; R406-E484 IonicContact NH2-OE2 2.68Å; R406-E484 PolarHBondContact NH2-OE2 3.12Å
407S87.7Confident84Confident0 Ų062.5 Ų62.50%033%0.332CS..THydrogen-bonded Turntrans-88.1-7.2-179.7-52.30000113.8T403 I404 A405 E409 M410 F477 W478T403-S407 PolarHBondContact O-N 3.45Å; T403-S407 VanDerWaalsContact O-N 3.15Å; T403-S407 PolarHBondContact O-OG 2.96Å; I404-S407 CarbonylContact O-C 3.4Å; I404-S407 WeakPolarHBondContact O-CA 3.19Å; I404-S407 VanDerWaalsContact O-CB 3.3Å; I404-S407 WeakPolarHBondContact O-CB 3.5Å; I404-S407 PolarHBondContact O-N 3.05Å; A405-S407 PolarHBondContact O-N 3Å; S407-E409 VanDerWaalsContact C-N 3.26Å; S407-E409 PolarHBondContact O-N 3.23Å; S407-M410 WeakPolarHBondContact O-CB 3.33Å; S407-M410 WeakPolarHBondContact O-CG 3.45Å; S407-M410 PolarHBondContact O-N 3.07Å; S407-M410 VanDerWaalsContact O-N 3.12Å; S407-F477 WeakPolarHBondContact OG-CB 3.48Å; S407-W478 PolarHBondContact OG-N 3.37Å; S407-W478 PolarHBondContact OG-O 2.75Å
408A83.2Confident84.7Confident38 Ų3858.7 Ų58.731%0.31432%0.316SS..THydrogen-bonded Turntrans-59.1-34.1-170.300000113.5I404 A405 V418I404-A408 PolarHBondContact O-N 3.01Å; I404-A408 VanDerWaalsContact O-N 3.15Å; A405-A408 VanDerWaalsContact O-CB 3.24Å; A405-A408 WeakPolarHBondContact O-CB 3.34Å; A405-A408 PolarHBondContact O-N 2.81Å; A408-V418 WeakPolarHBondContact O-CG1 3.46Å
409E87Confident85.4Confident153 Ų15354.6 Ų54.672%0.71530%0.296SS*.THydrogen-bonded Turntrans-96.54.6-176.3-58.6-174.3155.100112.9S407 Q411S407-E409 VanDerWaalsContact C-N 3.26Å; S407-E409 PolarHBondContact O-N 3.23Å; E409-Q411 PolarHBondContact O-N 3.26Å
410M91.7Very high86Confident38 Ų3851.3 Ų51.319%0.18728%0.282CS..PPolyproline II helixtrans-73.6119.1-174.6-66.6-60.3-53.300111.6S407 I419 F430 C439 W478S407-M410 WeakPolarHBondContact O-CB 3.33Å; S407-M410 WeakPolarHBondContact O-CG 3.45Å; S407-M410 PolarHBondContact O-N 3.07Å; S407-M410 VanDerWaalsContact O-N 3.12Å; M410-I419 PolarHBondContact O-N 3.47Å; M410-F430 HydrophobicContact CB-CE1 3.54Å; M410-F430 HydrophobicContact CB-CZ 3.91Å; M410-F430 HydrophobicContact CG-CE1 4.4Å; M410-C439 HydrophobicContact CE-CB 3.82Å; M410-W478 HydrophobicContact CB-CB 4.43Å; M410-W478 VanDerWaalsContact CE-CD1 3.42Å; M410-W478 HydrophobicContact CE-CD2 4Å; M410-W478 HydrophobicContact CE-CG 3.84Å; M410-W478 HydrophobicContact CE-CZ2 4.47Å; M410-W478 VanDerWaalsContact CE-NE1 3.34Å; M410-W478 HydrophobicContact CG-CB 3.82Å; M410-W478 HydrophobicContact CG-CG 3.88Å; M410-W478 HydrophobicContact SD-CG 4.23Å
411Q93Very high86.7Confident69 Ų6955.3 Ų55.332%0.32230%0.299SS..BIsolated β-bridgetrans-101.4140.9-176.3-159.11748.400111.4R163 E409 M416 D417R163-Q411 VanDerWaalsContact CZ-CD 3.44Å; R163-Q411 VanDerWaalsContact NE-OE1 3.15Å; E409-Q411 PolarHBondContact O-N 3.26Å; Q411-M416 WeakPolarHBondContact CG-O 3.41Å; Q411-M416 PolarHBondContact NE2-O 3.22Å; Q411-D417 CarbonylContact C-O 3.59Å; Q411-D417 WeakPolarHBondContact CA-O 3.39Å; Q411-D417 WeakPolarHBondContact CG-O 3.36Å
412C94.8Very high87.4Confident0 Ų054 Ų540%028%0.283CS..PPolyproline II helixtrans-69.9133.2174179.30000111I414 M416 D417 I419 C439 C441 C444C412-I414 PolarHBondContact O-N 3.35Å; C412-I414 PolarHBondContact SG-N 2.8Å; C412-M416 WeakPolarHBondContact O-CA 3.43Å; C412-M416 PolarHBondContact O-N 2.75Å; C412-D417 PolarHBondContact N-O 3.12Å; C412-I419 HydrophobicContact CB-CD1 4.02Å; C412-I419 HydrophobicContact CB-CG1 3.95Å; C412-C439 CarbonylContact C-O 3.6Å; C412-C439 WeakPolarHBondContact CA-O 3.21Å; C412-C441 HydrophobicContact CB-CB 3.96Å; C412-C441 PolarHBondContact SG-N 3.12Å; C412-C444 PolarHBondContact SG-SG 3.48Å
413G91Very high87.7Confident25 Ų2553 Ų5326%0.25829%0.291SS..THydrogen-bonded Turntrans-76.71174.400000116.1C439 E464G413-C439 PolarHBondContact N-O 3.28Å; G413-E464 WeakPolarHBondContact CA-OE1 3.34Å
414I90.6Very high87.8Confident45 Ų4556.8 Ų56.823%0.23131%0.31CS..THydrogen-bonded Turntrans-106.3-61.9174.9-61.8159.2000109.6C412 F440 C444 I445 P463C412-I414 PolarHBondContact O-N 3.35Å; C412-I414 PolarHBondContact SG-N 2.8Å; I414-F440 HydrophobicContact CD1-CB 4.45Å; I414-F440 HydrophobicContact CD1-CD1 3.58Å; I414-F440 HydrophobicContact CD1-CE1 4.14Å; I414-F440 HydrophobicContact CD1-CG 4.17Å; I414-F440 HydrophobicContact CG1-CD1 3.6Å; I414-F440 HydrophobicContact CG1-CE1 3.86Å; I414-C444 HydrophobicContact CB-CB 3.9Å; I414-C444 HydrophobicContact CD1-CB 3.63Å; I414-C444 HydrophobicContact CG1-CB 4.38Å; I414-C444 HydrophobicContact CG2-CB 4.11Å; I414-I445 HydrophobicContact CD1-CD1 4.46Å; I414-P463 HydrophobicContact CD1-CG 4.01Å; I414-P463 HydrophobicContact CG1-CB 4.46Å; I414-P463 HydrophobicContact CG1-CG 4.21Å
415C90.9Very high87.8Confident33 Ų3360.7 Ų60.722%0.22333%0.327CS..THydrogen-bonded Turntrans-90.3-5.8-175.972.50000114.3D417 K422 C444C415-D417 PolarHBondContact O-N 3.12Å; C415-D417 VanDerWaalsContact SG-CG 3.57Å; C415-D417 PolarHBondContact SG-OD2 3.38Å; C415-K422 PolarHBondContact SG-NZ 2.86Å; C415-C444 PolarHBondContact SG-SG 2.81Å
416M90.6Very high87.9Confident58 Ų5861.8 Ų61.829%0.28633%0.331SS..  trans55.225-177.7-50.3-155.3-17200114.5Y195 Q411 C412Y195-M416 HydrophobicContact CE1-CE 4.45Å; Y195-M416 HydrophobicContact CE1-CG 4.33Å; Y195-M416 HydrophobicContact CE1-SD 3.89Å; Y195-M416 HydrophobicContact CE2-SD 3.93Å; Y195-M416 WeakPolarHBondContact OH-CE 3.45Å; Y195-M416 PolarHBondContact OH-SD 2.79Å; Q411-M416 WeakPolarHBondContact CG-O 3.41Å; Q411-M416 PolarHBondContact NE2-O 3.22Å; C412-M416 WeakPolarHBondContact O-CA 3.43Å; C412-M416 PolarHBondContact O-N 2.75Å
417D89.8Confident88.1Confident38 Ų3857.3 Ų57.320%0.20332%0.317CS..  trans-89.5145.8169.2-59.1-39.2000110N198 Q411 C412 C415 I419 K422N198-D417 PolarHBondContact ND2-OD1 2.77Å; Q411-D417 CarbonylContact C-O 3.59Å; Q411-D417 WeakPolarHBondContact CA-O 3.39Å; Q411-D417 WeakPolarHBondContact CG-O 3.36Å; C412-D417 PolarHBondContact N-O 3.12Å; C415-D417 PolarHBondContact O-N 3.12Å; C415-D417 VanDerWaalsContact SG-CG 3.57Å; C415-D417 PolarHBondContact SG-OD2 3.38Å; D417-I419 PolarHBondContact O-N 2.81Å; D417-K422 HydrophobicContact CB-CG 4.34Å; D417-K422 IonicContact OD2-NZ 3.51Å; D417-K422 PolarHBondContact OD2-NZ 3.34Å
418V92.3Very high88.2Confident35 Ų3558.3 Ų58.321%0.21232%0.324CS..BIsolated β-bridgetrans-64.4119.5160.7177.70000107.1A408 L420 E421A408-V418 WeakPolarHBondContact O-CG1 3.46Å; V418-L420 VanDerWaalsContact C-N 3.32Å; V418-L420 PolarHBondContact O-N 3.23Å; V418-E421 HydrophobicContact CB-CB 4.08Å; V418-E421 HydrophobicContact CB-CG 4.16Å; V418-E421 HydrophobicContact CG1-CB 4.08Å; V418-E421 HydrophobicContact CG1-CG 3.74Å; V418-E421 PolarHBondContact O-N 3.18Å
419I91.3Very high88.6Confident0 Ų060.4 Ų60.40%032%0.323CS..G310 helixtrans-65.6-38.7-166.5-68.6168.3000111M410 C412 D417 K422 C428 F430 C439 F440 C441M410-I419 PolarHBondContact O-N 3.47Å; C412-I419 HydrophobicContact CB-CD1 4.02Å; C412-I419 HydrophobicContact CB-CG1 3.95Å; D417-I419 PolarHBondContact O-N 2.81Å; I419-K422 WeakPolarHBondContact O-CG 3.49Å; I419-C428 WeakPolarHBondContact O-CA 3.47Å; I419-F430 HydrophobicContact CB-CD1 4.24Å; I419-F430 HydrophobicContact CB-CE1 3.77Å; I419-F430 HydrophobicContact CB-CZ 4.03Å; I419-F430 HydrophobicContact CD1-CD1 3.38Å; I419-F430 HydrophobicContact CD1-CE1 3.49Å; I419-F430 VanDerWaalsContact CD1-CE1 3.49Å; I419-F430 HydrophobicContact CD1-CG 4.38Å; I419-F430 HydrophobicContact CG1-CD1 4.39Å; I419-F430 HydrophobicContact CG1-CE1 4.17Å; I419-F430 HydrophobicContact CG2-CD1 4.1Å; I419-F430 HydrophobicContact CG2-CD2 4.4Å; I419-F430 HydrophobicContact CG2-CE1 4Å; I419-F430 HydrophobicContact CG2-CE2 4.31Å; I419-F430 HydrophobicContact CG2-CG 4.3Å; I419-F430 HydrophobicContact CG2-CZ 4.11Å; I419-C439 VanDerWaalsContact CD1-SG 3.59Å; I419-F440 VanDerWaalsContact CD1-C 3.43Å; I419-F440 WeakPolarHBondContact CD1-O 3.48Å; I419-C441 HydrophobicContact CD1-CB 4.21Å; I419-C441 HydrophobicContact CG1-CB 3.93Å
420L90.2Very high89Confident47 Ų4753.1 Ų53.125%0.24629%0.289CS..G310 helixtrans-81.8-9.4-178.8-64.5-175.1000114.5I404 V418 C428 F430I404-L420 HydrophobicContact CG2-CD1 4.23Å; V418-L420 VanDerWaalsContact C-N 3.32Å; V418-L420 PolarHBondContact O-N 3.23Å; L420-C428 HydrophobicContact CD2-CB 4.2Å; L420-F430 HydrophobicContact CD1-CE2 4.21Å; L420-F430 HydrophobicContact CD1-CZ 4.31Å; L420-F430 HydrophobicContact CD2-CE2 3.82Å; L420-F430 HydrophobicContact CD2-CZ 4.32Å; L420-F430 HydrophobicContact CG-CE2 3.92Å; L420-F430 HydrophobicContact CG-CZ 3.95Å
421E88.9Confident89.1Confident121 Ų12151.3 Ų51.357%0.56528%0.28SS*.G310 helixtrans-98.811.3174.1-63.3-175.2162.100112.1R259 V418R259-E421 IonicContact NH2-OE1 3.34Å; R259-E421 PolarHBondContact NH2-OE1 3.3Å; V418-E421 HydrophobicContact CB-CB 4.08Å; V418-E421 HydrophobicContact CB-CG 4.16Å; V418-E421 HydrophobicContact CG1-CB 4.08Å; V418-E421 HydrophobicContact CG1-CG 3.74Å; V418-E421 PolarHBondContact O-N 3.18Å
422K87.4Confident89.1Confident25 Ų2548 Ų4811%0.10927%0.265CS..  trans-64.7146.1175.2-76.4-176.1174.2-104.90110.5C415 D417 I419 D424 A427 C428C415-K422 PolarHBondContact SG-NZ 2.86Å; D417-K422 HydrophobicContact CB-CG 4.34Å; D417-K422 IonicContact OD2-NZ 3.51Å; D417-K422 PolarHBondContact OD2-NZ 3.34Å; I419-K422 WeakPolarHBondContact O-CG 3.49Å; K422-D424 VanDerWaalsContact C-N 3.29Å; K422-D424 PolarHBondContact O-N 2.71Å; K422-A427 HydrophobicContact CB-CB 4.22Å; K422-A427 HydrophobicContact CD-CB 3.91Å; K422-A427 WeakPolarHBondContact CD-O 3.48Å; K422-C428 PolarHBondContact O-SG 3.27Å
423P82.7Confident89Confident123 Ų12348 Ų4880%0.79927%0.265SS*.SBendtrans-65.7-33.7-17526-34.7000112.6
424D81Confident88.9Confident102 Ų10248.5 Ų48.555%0.54526%0.264SS..SBendtrans-94.5122.4178.8-59.5-56.6000110.5K422 S426 A427 C428K422-D424 VanDerWaalsContact C-N 3.29Å; K422-D424 PolarHBondContact O-N 2.71Å; D424-S426 PolarHBondContact O-N 3.15Å; D424-S426 VanDerWaalsContact O-N 3.15Å; D424-A427 HydrophobicContact CB-CB 3.96Å; D424-A427 WeakPolarHBondContact O-CA 3.31Å; D424-A427 WeakPolarHBondContact O-CB 3.48Å; D424-A427 PolarHBondContact O-N 3.23Å; D424-C428 PolarHBondContact O-N 2.99Å; D424-C428 PolarHBondContact O-SG 3.45Å
425E80.5Confident88.8Confident151 Ų15150.9 Ų50.971%0.70628%0.278SS*.THydrogen-bonded Turntrans-57.6-32.4177.4-169.6-179.8178.200112.3A427 C428E425-A427 VanDerWaalsContact C-N 3.27Å; E425-A427 PolarHBondContact O-N 3.35Å; E425-C428 WeakPolarHBondContact O-CB 3.37Å; E425-C428 PolarHBondContact O-N 3.14Å
426S79.7Confident88.7Confident88 Ų8849.7 Ų49.762%0.61527%0.27SS*.THydrogen-bonded Turntrans-67.9-25.8174.8730000113.5D424D424-S426 PolarHBondContact O-N 3.15Å; D424-S426 VanDerWaalsContact O-N 3.15Å
427A85.6Confident88.7Confident14 Ų1454 Ų5412%0.11629%0.287CS..THydrogen-bonded Turntrans-86.1-15.9176.100000112.5K422 D424 E425 R429K422-A427 HydrophobicContact CB-CB 4.22Å; K422-A427 HydrophobicContact CD-CB 3.91Å; K422-A427 WeakPolarHBondContact CD-O 3.48Å; D424-A427 HydrophobicContact CB-CB 3.96Å; D424-A427 WeakPolarHBondContact O-CA 3.31Å; D424-A427 WeakPolarHBondContact O-CB 3.48Å; D424-A427 PolarHBondContact O-N 3.23Å; E425-A427 VanDerWaalsContact C-N 3.27Å; E425-A427 PolarHBondContact O-N 3.35Å; A427-R429 PolarHBondContact O-N 2.88Å
428C89.6Confident88.9Confident22 Ų2255 Ų5515%0.14929%0.29CS..  trans-72.249.9173.6-62.20000113I419 L420 K422 D424 E425I419-C428 WeakPolarHBondContact O-CA 3.47Å; L420-C428 HydrophobicContact CD2-CB 4.2Å; K422-C428 PolarHBondContact O-SG 3.27Å; D424-C428 PolarHBondContact O-N 2.99Å; D424-C428 PolarHBondContact O-SG 3.45Å; E425-C428 WeakPolarHBondContact O-CB 3.37Å; E425-C428 PolarHBondContact O-N 3.14Å
429R92.6Very high89Confident81 Ų8153.8 Ų53.831%0.30628%0.283SS..  trans-133.1136-178.8-62.7-173.9-178.1-162.34.8111.3D306 A427 L442 S475D306-R429 IonicContact OD2-CZ 2.98Å; D306-R429 IonicContact OD2-NH2 3.48Å; D306-R429 PolarHBondContact OD2-NH2 2.88Å; A427-R429 PolarHBondContact O-N 2.88Å; R429-L442 HydrophobicContact CB-CB 4.03Å; R429-L442 HydrophobicContact CB-CD2 4.06Å; R429-L442 WeakPolarHBondContact O-CB 3.38Å; R429-L442 PolarHBondContact O-N 3.37Å; R429-S475 CarbonylContact C-O 3.57Å; R429-S475 WeakPolarHBondContact CA-O 3.4Å
430F94.6Very high89.2Confident0 Ų053.8 Ų53.80%028%0.283CS..EExtended strand (participates in β ladder)trans-78.9139.8174-61.1-86.7000110.8M410 I419 L420 I432 P474 S475 W478M410-F430 HydrophobicContact CB-CE1 3.54Å; M410-F430 HydrophobicContact CB-CZ 3.91Å; M410-F430 HydrophobicContact CG-CE1 4.4Å; I419-F430 HydrophobicContact CB-CD1 4.24Å; I419-F430 HydrophobicContact CB-CE1 3.77Å; I419-F430 HydrophobicContact CB-CZ 4.03Å; I419-F430 HydrophobicContact CD1-CD1 3.38Å; I419-F430 HydrophobicContact CD1-CE1 3.49Å; I419-F430 VanDerWaalsContact CD1-CE1 3.49Å; I419-F430 HydrophobicContact CD1-CG 4.38Å; I419-F430 HydrophobicContact CG1-CD1 4.39Å; I419-F430 HydrophobicContact CG1-CE1 4.17Å; I419-F430 HydrophobicContact CG2-CD1 4.1Å; I419-F430 HydrophobicContact CG2-CD2 4.4Å; I419-F430 HydrophobicContact CG2-CE1 4Å; I419-F430 HydrophobicContact CG2-CE2 4.31Å; I419-F430 HydrophobicContact CG2-CG 4.3Å; I419-F430 HydrophobicContact CG2-CZ 4.11Å; L420-F430 HydrophobicContact CD1-CE2 4.21Å; L420-F430 HydrophobicContact CD1-CZ 4.31Å; L420-F430 HydrophobicContact CD2-CE2 3.82Å; L420-F430 HydrophobicContact CD2-CZ 4.32Å; L420-F430 HydrophobicContact CG-CE2 3.92Å; L420-F430 HydrophobicContact CG-CZ 3.95Å; F430-I432 HydrophobicContact CB-CD1 4.48Å; F430-I432 HydrophobicContact CB-CG1 4.03Å; F430-P474 CarbonylContact O-C 3.54Å; F430-P474 VanDerWaalsContact O-CA 3.31Å; F430-P474 WeakPolarHBondContact O-CA 3.36Å; F430-S475 PolarHBondContact N-O 3.05Å; F430-S475 PolarHBondContact O-N 3.49Å; F430-W478 HydrophobicContact CB-CE3 4.5Å; F430-W478 HydrophobicContact CD1-CB 4.17Å; F430-W478 AromaticContact CD1-CE3 3.96Å; F430-W478 HydrophobicContact CD1-CE3 3.96Å; F430-W478 HydrophobicContact CE1-CB 3.96Å; F430-W478 HydrophobicContact CE2-CB 4.39Å; F430-W478 HydrophobicContact CG-CB 4.48Å; F430-W478 HydrophobicContact CG-CE3 4.41Å; F430-W478 HydrophobicContact CZ-CB 4.07Å
431G94Very high89.4Confident0 Ų051.6 Ų51.60%027%0.272CS..EExtended strand (participates in β ladder)trans-104.583.8170.200000110.6F440G431-F440 PolarHBondContact N-O 3.23Å
432I93.3Very high89.7Confident1 Ų146.5 Ų46.51%0.00525%0.248CC..EExtended strand (participates in β ladder)trans-81.1130.2-173-55.5176.5000110.1F430 I473 W478 V479 K485 L488F430-I432 HydrophobicContact CB-CD1 4.48Å; F430-I432 HydrophobicContact CB-CG1 4.03Å; I432-I473 HydrophobicContact CB-CB 4.27Å; I432-I473 PolarHBondContact N-O 3.47Å; I432-I473 VanDerWaalsContact O-CD1 3.28Å; I432-I473 WeakPolarHBondContact O-CD1 3.25Å; I432-I473 PolarHBondContact O-N 3.06Å; I432-W478 HydrophobicContact CD1-CE3 4.31Å; I432-W478 HydrophobicContact CG1-CE3 4.01Å; I432-W478 HydrophobicContact CG1-CZ3 3.84Å; I432-W478 HydrophobicContact CG2-CZ3 4.5Å; I432-V479 HydrophobicContact CD1-CG2 4.09Å; I432-K485 HydrophobicContact CG2-CG 4.46Å; I432-L488 HydrophobicContact CD1-CD2 3.55Å
433L92.7Very high89.9Confident0 Ų049.9 Ų49.90%026%0.264CS..EExtended strand (participates in β ladder)trans-94.3135.4174.9-61.4-174.1000110.4N435 C436 F440 I445 R449 C462 V472 K485L433-N435 VanDerWaalsContact C-N 3.33Å; L433-N435 PolarHBondContact O-N 3.17Å; L433-C436 HydrophobicContact CB-CB 4.1Å; L433-F440 HydrophobicContact CD1-CD2 4.21Å; L433-F440 HydrophobicContact CD1-CE2 3.85Å; L433-F440 HydrophobicContact CG-CD2 4.36Å; L433-F440 HydrophobicContact CG-CE2 4.43Å; L433-I445 HydrophobicContact CD1-CD1 4.25Å; L433-I445 HydrophobicContact CD2-CD1 4.23Å; L433-I445 HydrophobicContact CD2-CG1 3.95Å; L433-R449 VanDerWaalsContact CD2-NH2 3.32Å; L433-C462 HydrophobicContact CD1-CB 3.71Å; L433-V472 HydrophobicContact CD2-CG2 3.97Å; L433-K485 WeakPolarHBondContact O-CE 3.43Å; L433-K485 PolarHBondContact O-NZ 3.38Å
434S88.2Confident90.4Very high34 Ų3444.6 Ų44.624%0.23823%0.23CC..THydrogen-bonded Turntrans-60.6-40.6-172.963.90000113.4S469 K485S434-S469 PolarHBondContact N-OG 3.46Å; S434-S469 PolarHBondContact OG-OG 3.35Å; S434-K485 WeakPolarHBondContact O-CE 3.36Å; S434-K485 PolarHBondContact O-NZ 3.42Å
435N88.2Confident91Very high96 Ų9639.7 Ų39.751%0.51320%0.204SC..THydrogen-bonded Turntrans-102.114.6-167.2-57.9-12.4000113.7L433 V467 V468L433-N435 VanDerWaalsContact C-N 3.33Å; L433-N435 PolarHBondContact O-N 3.17Å; N435-V467 HydrophobicContact CB-CG1 3.71Å; N435-V467 WeakPolarHBondContact O-CG1 3.29Å; N435-V468 PolarHBondContact ND2-O 2.96Å
436C89.7Confident91.5Very high7 Ų738.7 Ų38.75%0.04719%0.194CC..  trans-149.1146.5-166.31630000111.9L433 H438 C462 K485L433-C436 HydrophobicContact CB-CB 4.1Å; C436-H438 VanDerWaalsContact SG-CB 3.57Å; C436-H438 PolarHBondContact SG-N 3.01Å; C436-H438 PolarHBondContact SG-ND1 2.91Å; C436-C462 HydrophobicContact CB-CB 4.28Å; C436-C462 PolarHBondContact SG-SG 3.42Å; C436-K485 PolarHBondContact O-NZ 3.14Å
437K90.8Very high92Very high149 Ų14943 Ų4365%0.64820%0.196SC*.  trans-96.34.8-179.5-61.9-171.2178.7-170.20114.9W478K437-W478 VanDerWaalsContact O-CZ2 3.31Å; K437-W478 WeakPolarHBondContact O-CZ2 3.33Å
438H93.8Very high92.1Very high58 Ų5845.4 Ų45.427%0.26920%0.203SC..  trans-79.7141.1-179.6-58.2100.8000112C436 F440 E464 C465 W478C436-H438 VanDerWaalsContact SG-CB 3.57Å; C436-H438 PolarHBondContact SG-N 3.01Å; C436-H438 PolarHBondContact SG-ND1 2.91Å; H438-F440 HydrophobicContact CB-CE2 3.71Å; H438-F440 HydrophobicContact CB-CZ 3.6Å; H438-E464 HydrophobicContact CB-CB 4.2Å; H438-E464 HydrophobicContact CB-CG 4.39Å; H438-E464 WeakPolarHBondContact CB-OE1 3.05Å; H438-E464 IonicContact CD2-OE2 3.58Å; H438-E464 PolarHBondContact CD2-OE2 3.41Å; H438-E464 IonicContact CG-OE2 3.63Å; H438-E464 IonicContact NE2-OE2 3.96Å; H438-C465 WeakPolarHBondContact CE1-CB 3.32Å; H438-C465 VanDerWaalsContact CE1-SG 3.51Å; H438-C465 PolarHBondContact ND1-SG 3.24Å; H438-W478 WeakPolarHBondContact O-CH2 3.07Å
439C94.1Very high91.9Very high11 Ų1147.2 Ų47.27%0.07421%0.206CC..  trans-99.3125.8-170.2-177.80000110.9M410 C412 G413 I419 W478M410-C439 HydrophobicContact CE-CB 3.82Å; C412-C439 CarbonylContact C-O 3.6Å; C412-C439 WeakPolarHBondContact CA-O 3.21Å; G413-C439 PolarHBondContact N-O 3.28Å; I419-C439 VanDerWaalsContact CD1-SG 3.59Å; C439-W478 HydrophobicContact CB-CD2 4.49Å; C439-W478 HydrophobicContact CB-CE3 4.28Å; C439-W478 HydrophobicContact CB-CH2 3.91Å; C439-W478 HydrophobicContact CB-CZ2 4.12Å; C439-W478 HydrophobicContact CB-CZ3 3.98Å
440F95.3Very high91.5Very high0 Ų049.5 Ų49.50%022%0.215CC..  trans-133.7147.1179.5-55.2-67.2000111.7I414 I419 G431 L433 H438 I445 C462 P463 E464I414-F440 HydrophobicContact CD1-CB 4.45Å; I414-F440 HydrophobicContact CD1-CD1 3.58Å; I414-F440 HydrophobicContact CD1-CE1 4.14Å; I414-F440 HydrophobicContact CD1-CG 4.17Å; I414-F440 HydrophobicContact CG1-CD1 3.6Å; I414-F440 HydrophobicContact CG1-CE1 3.86Å; I419-F440 VanDerWaalsContact CD1-C 3.43Å; I419-F440 WeakPolarHBondContact CD1-O 3.48Å; G431-F440 PolarHBondContact N-O 3.23Å; L433-F440 HydrophobicContact CD1-CD2 4.21Å; L433-F440 HydrophobicContact CD1-CE2 3.85Å; L433-F440 HydrophobicContact CG-CD2 4.36Å; L433-F440 HydrophobicContact CG-CE2 4.43Å; H438-F440 HydrophobicContact CB-CE2 3.71Å; H438-F440 HydrophobicContact CB-CZ 3.6Å; F440-I445 HydrophobicContact CB-CB 3.99Å; F440-I445 HydrophobicContact CD2-CD1 3.91Å; F440-I445 HydrophobicContact CD2-CG1 4.44Å; F440-I445 HydrophobicContact CE2-CD1 4.36Å; F440-I445 HydrophobicContact CG-CD1 4.18Å; F440-C462 VanDerWaalsContact CZ-SG 3.58Å; F440-P463 HydrophobicContact CE1-CB 4.35Å; F440-P463 HydrophobicContact CE1-CG 4.12Å; F440-P463 HydrophobicContact CZ-CB 4.37Å; F440-P463 HydrophobicContact CZ-CG 4.07Å; F440-E464 HydrophobicContact CE1-CG 4.04Å; F440-E464 WeakPolarHBondContact CE1-OE1 3.43Å; F440-E464 HydrophobicContact CZ-CB 4.42Å; F440-E464 HydrophobicContact CZ-CG 3.93Å; F440-E464 VanDerWaalsContact CZ-OE1 3.26Å; F440-E464 WeakPolarHBondContact CZ-OE1 3.32Å
441C95.1Very high90.8Very high0 Ų051 Ų510%023%0.226CC..BIsolated β-bridgetrans-69143.8165.7100.30000109.2C412 I419 E443 C444 I445C412-C441 HydrophobicContact CB-CB 3.96Å; C412-C441 PolarHBondContact SG-N 3.12Å; I419-C441 HydrophobicContact CD1-CB 4.21Å; I419-C441 HydrophobicContact CG1-CB 3.93Å; C441-E443 VanDerWaalsContact C-N 3.26Å; C441-E443 PolarHBondContact O-N 2.82Å; C441-C444 HydrophobicContact CB-CB 4.19Å; C441-C444 WeakPolarHBondContact CB-SG 3.34Å; C441-C444 WeakPolarHBondContact O-CB 3.5Å; C441-C444 PolarHBondContact O-N 2.93Å; C441-C444 WeakPolarHBondContact SG-CB 3.45Å; C441-C444 PolarHBondContact SG-N 3.21Å; C441-C444 CovalentContact SG-SG 2.07Å; C441-C444 PolarHBondContact SG-SG 3.32Å; C441-I445 PolarHBondContact O-N 2.97Å; C441-I445 VanDerWaalsContact O-N 3.08Å
442L93.9Very high89.1Confident14 Ų1457.1 Ų57.17%0.07327%0.267CS..Hα-helixtrans-59.1-39.5-176.2178.861.7000112.1R429 I445 R446 V472 P474R429-L442 HydrophobicContact CB-CB 4.03Å; R429-L442 HydrophobicContact CB-CD2 4.06Å; R429-L442 WeakPolarHBondContact O-CB 3.38Å; R429-L442 PolarHBondContact O-N 3.37Å; L442-I445 WeakPolarHBondContact O-CG2 2.92Å; L442-R446 HydrophobicContact CD1-CG 4.38Å; L442-R446 WeakPolarHBondContact O-CB 3.3Å; L442-R446 WeakPolarHBondContact O-CG 3.48Å; L442-R446 PolarHBondContact O-N 2.83Å; L442-R446 VanDerWaalsContact O-N 3.14Å; L442-V472 HydrophobicContact CD1-CG1 4.2Å; L442-P474 HydrophobicContact CD1-CB 4.11Å; L442-P474 HydrophobicContact CD1-CG 3.93Å; L442-P474 HydrophobicContact CD2-CB 3.96Å; L442-P474 HydrophobicContact CD2-CG 4.33Å
443E92.6Very high88Confident96 Ų9665 Ų6545%0.44930%0.304SS..Hα-helixtrans-63-47.6177.1-172-171.5174.500111.5C441 I445 R446 R447C441-E443 VanDerWaalsContact C-N 3.26Å; C441-E443 PolarHBondContact O-N 2.82Å; E443-I445 PolarHBondContact O-N 3.38Å; E443-R446 WeakPolarHBondContact O-CB 3.36Å; E443-R446 PolarHBondContact O-N 2.84Å; E443-R447 PolarHBondContact O-N 3.11Å
444C94.1Very high87.1Confident12 Ų1269.7 Ų69.78%0.08132%0.324CS..Hα-helixtrans-60-50.2-177.6-510000111.3C412 I414 C415 C441 R446 R447 W448C412-C444 PolarHBondContact SG-SG 3.48Å; I414-C444 HydrophobicContact CB-CB 3.9Å; I414-C444 HydrophobicContact CD1-CB 3.63Å; I414-C444 HydrophobicContact CG1-CB 4.38Å; I414-C444 HydrophobicContact CG2-CB 4.11Å; C415-C444 PolarHBondContact SG-SG 2.81Å; C441-C444 HydrophobicContact CB-CB 4.19Å; C441-C444 WeakPolarHBondContact CB-SG 3.34Å; C441-C444 WeakPolarHBondContact O-CB 3.5Å; C441-C444 PolarHBondContact O-N 2.93Å; C441-C444 WeakPolarHBondContact SG-CB 3.45Å; C441-C444 PolarHBondContact SG-N 3.21Å; C441-C444 CovalentContact SG-SG 2.07Å; C441-C444 PolarHBondContact SG-SG 3.32Å; C444-R446 VanDerWaalsContact C-N 3.28Å; C444-R446 PolarHBondContact O-N 3.3Å; C444-R447 PolarHBondContact O-N 2.87Å; C444-W448 PolarHBondContact O-N 2.99Å
445I91.9Very high86.5Confident0 Ų075 Ų750%035%0.345CS..Hα-helixtrans-70.9-26.7-179.3-161.862.1000112.2I414 L433 F440 C441 L442 E443 W448 R449 P463 V472I414-I445 HydrophobicContact CD1-CD1 4.46Å; L433-I445 HydrophobicContact CD1-CD1 4.25Å; L433-I445 HydrophobicContact CD2-CD1 4.23Å; L433-I445 HydrophobicContact CD2-CG1 3.95Å; F440-I445 HydrophobicContact CB-CB 3.99Å; F440-I445 HydrophobicContact CD2-CD1 3.91Å; F440-I445 HydrophobicContact CD2-CG1 4.44Å; F440-I445 HydrophobicContact CE2-CD1 4.36Å; F440-I445 HydrophobicContact CG-CD1 4.18Å; C441-I445 PolarHBondContact O-N 2.97Å; C441-I445 VanDerWaalsContact O-N 3.08Å; L442-I445 WeakPolarHBondContact O-CG2 2.92Å; E443-I445 PolarHBondContact O-N 3.38Å; I445-W448 HydrophobicContact CD1-CB 4.46Å; I445-R449 WeakPolarHBondContact O-CG 3.4Å; I445-R449 PolarHBondContact O-N 2.91Å; I445-R449 VanDerWaalsContact O-N 3.08Å; I445-P463 HydrophobicContact CD1-CG 4.12Å; I445-V472 HydrophobicContact CG1-CG2 4.27Å; I445-V472 HydrophobicContact CG2-CG1 3.65Å; I445-V472 HydrophobicContact CG2-CG2 4.39Å
446R91.5Very high85.9Confident129 Ų12972.6 Ų72.649%0.48734%0.336SS..Hα-helixtrans-69.4-44.7171.4-80.6176.3171.8-174.8-1111.2L442 E443 C444 W448 R449 R450L442-R446 HydrophobicContact CD1-CG 4.38Å; L442-R446 WeakPolarHBondContact O-CB 3.3Å; L442-R446 WeakPolarHBondContact O-CG 3.48Å; L442-R446 PolarHBondContact O-N 2.83Å; L442-R446 VanDerWaalsContact O-N 3.14Å; E443-R446 WeakPolarHBondContact O-CB 3.36Å; E443-R446 PolarHBondContact O-N 2.84Å; C444-R446 VanDerWaalsContact C-N 3.28Å; C444-R446 PolarHBondContact O-N 3.3Å; R446-W448 VanDerWaalsContact C-N 3.34Å; R446-R449 PolarHBondContact O-N 3.04Å; R446-R450 VanDerWaalsContact O-CG 3.32Å; R446-R450 WeakPolarHBondContact O-CG 3.42Å; R446-R450 PolarHBondContact O-N 2.71Å; R446-R450 VanDerWaalsContact O-N 3.11Å
447R89.9Confident85.4Confident178 Ų17881 Ų8167%0.67237%0.367SS*.Hα-helixtrans-59.7-45.4175.3-176174.8-87.3145-0110.5E443 C444 R449 R450 S451E443-R447 PolarHBondContact O-N 3.11Å; C444-R447 PolarHBondContact O-N 2.87Å; R447-R449 PolarHBondContact O-N 3.34Å; R447-R450 PolarHBondContact O-N 3.09Å; R447-R450 VanDerWaalsContact O-N 3.09Å; R447-S451 PolarHBondContact O-N 2.95Å; R447-S451 VanDerWaalsContact O-N 3.12Å
448W88.5Confident85Confident66 Ų6677.5 Ų77.525%0.2536%0.355CS..Hα-helixtrans-55.8-46.2173.3175.6-105.1000113.2C444 I445 R446 R450 S451 F454 N458 T459 A461 P463C444-W448 PolarHBondContact O-N 2.99Å; I445-W448 HydrophobicContact CD1-CB 4.46Å; R446-W448 VanDerWaalsContact C-N 3.34Å; W448-R450 PolarHBondContact O-N 3.32Å; W448-S451 PolarHBondContact O-N 2.99Å; W448-S451 PolarHBondContact O-OG 3.15Å; W448-F454 HydrophobicContact CH2-CD2 4.3Å; W448-F454 HydrophobicContact CH2-CE2 4.26Å; W448-F454 HydrophobicContact CZ3-CD2 4.36Å; W448-F454 HydrophobicContact CZ3-CE2 4.04Å; W448-N458 WeakPolarHBondContact CZ2-O 3.31Å; W448-T459 VanDerWaalsContact CD1-O 3.29Å; W448-T459 PolarHBondContact NE1-O 2.86Å; W448-A461 PolarHBondContact NE1-O 3.46Å; W448-P463 HydrophobicContact CD2-CB 4.48Å; W448-P463 HydrophobicContact CD2-CG 3.87Å; W448-P463 HydrophobicContact CE3-CG 4.49Å; W448-P463 HydrophobicContact CG-CG 3.88Å; W448-P463 HydrophobicContact CZ2-CG 4.5Å
449R86Confident84.5Confident59 Ų5975.2 Ų75.222%0.22335%0.345CS..Hα-helixtrans-70-16.7179.1-76-175.2-178.4-104.2-2.9114.4L433 I445 R446 R447 T459 S469 V472L433-R449 VanDerWaalsContact CD2-NH2 3.32Å; I445-R449 WeakPolarHBondContact O-CG 3.4Å; I445-R449 PolarHBondContact O-N 2.91Å; I445-R449 VanDerWaalsContact O-N 3.08Å; R446-R449 PolarHBondContact O-N 3.04Å; R447-R449 PolarHBondContact O-N 3.34Å; R449-T459 WeakPolarHBondContact CG-O 3.49Å; R449-S469 VanDerWaalsContact CZ-O 3.28Å; R449-S469 PolarHBondContact NH1-O 2.74Å; R449-S469 PolarHBondContact NH2-O 2.68Å; R449-V472 VanDerWaalsContact CD-CG2 3.49Å
450R83.7Confident84.2Confident130 Ų13079.4 Ų79.449%0.49136%0.359SS..Hα-helixtrans-96.1-10.2177.7-70.6177.9-171.4-143.8-6.6113R446 R447 W448 C452 E567R446-R450 VanDerWaalsContact O-CG 3.32Å; R446-R450 WeakPolarHBondContact O-CG 3.42Å; R446-R450 PolarHBondContact O-N 2.71Å; R446-R450 VanDerWaalsContact O-N 3.11Å; R447-R450 PolarHBondContact O-N 3.09Å; R447-R450 VanDerWaalsContact O-N 3.09Å; W448-R450 PolarHBondContact O-N 3.32Å; R450-C452 PolarHBondContact O-N 3.28Å; R450-E567 IonicContact CZ-OE1 3.62Å; R450-E567 IonicContact CZ-OE2 2.89Å; R450-E567 VanDerWaalsContact NH1-CD 3.31Å; R450-E567 IonicContact NH1-OE1 3.68Å; R450-E567 PolarHBondContact NH1-OE1 3.47Å; R450-E567 IonicContact NH1-OE2 2.63Å; R450-E567 PolarHBondContact NH1-OE2 3.37Å; R450-E567 VanDerWaalsContact NH2-CD 3.28Å; R450-E567 IonicContact NH2-OE1 2.71Å; R450-E567 PolarHBondContact NH2-OE1 2.77Å; R450-E567 IonicContact NH2-OE2 2.67Å; R450-E567 PolarHBondContact NH2-OE2 2.73Å; R450-E567 VanDerWaalsContact NH2-OE2 3.11Å
451S79.6Confident83.8Confident32 Ų3279.7 Ų79.722%0.22436%0.362CS..  trans-61.8137.1179.469.20000110R447 W448 T459R447-S451 PolarHBondContact O-N 2.95Å; R447-S451 VanDerWaalsContact O-N 3.12Å; W448-S451 PolarHBondContact O-N 2.99Å; W448-S451 PolarHBondContact O-OG 3.15Å; S451-T459 WeakPolarHBondContact O-CG2 3.29Å; S451-T459 WeakPolarHBondContact OG-CG2 3.49Å
452C58.5Low83.6Confident127 Ų12779.8 Ų79.886%0.85836%0.362SS*.SBendtrans-102.1-0.1178.2-64.70000112R450 F454R450-C452 PolarHBondContact O-N 3.28Å; C452-F454 VanDerWaalsContact C-N 3.27Å; C452-F454 PolarHBondContact O-N 3.18Å
453E70.8Confident83.4Confident168 Ų16880.9 Ų80.979%0.78537%0.37SS*.SBendtrans-73.4-20.8-176.1-62.6179.8176.400112.6
454F73Confident83.2Confident97 Ų9780.7 Ų80.743%0.42537%0.369SS..SBendtrans-123156.3-176.9-51.5-73.6000112.3W448 C452 N458 T459W448-F454 HydrophobicContact CH2-CD2 4.3Å; W448-F454 HydrophobicContact CH2-CE2 4.26Å; W448-F454 HydrophobicContact CZ3-CD2 4.36Å; W448-F454 HydrophobicContact CZ3-CE2 4.04Å; C452-F454 VanDerWaalsContact C-N 3.27Å; C452-F454 PolarHBondContact O-N 3.18Å; F454-N458 HydrophobicContact CB-CB 3.89Å; F454-T459 HydrophobicContact CB-CG2 3.98Å
455E76Confident83.1Confident147 Ų14782.4 Ų82.469%0.68738%0.381SS*.  trans-54.6146.8171.3-64.9-176.417600111.6R457 N458 T459E455-R457 PolarHBondContact O-N 3.44Å; E455-N458 WeakPolarHBondContact O-CB 3.38Å; E455-N458 PolarHBondContact O-N 3.42Å; E455-T459 PolarHBondContact O-N 3.15Å
456S75.2Confident83Confident44 Ų4491.5 Ų91.531%0.30842%0.415SS..Hα-helixtrans-55-22.1-178.2-68.90000114.8T459 R460S456-T459 PolarHBondContact O-OG1 2.84Å; S456-R460 WeakPolarHBondContact O-CB 3.49Å; S456-R460 WeakPolarHBondContact O-CD 3.41Å; S456-R460 WeakPolarHBondContact O-CG 3.45Å; S456-R460 PolarHBondContact O-N 2.92Å
457R79Confident83Confident185 Ų18588.3 Ų88.370%0.69841%0.41SS*.Hα-helixtrans-70.4-38.8174.9-174.8177.7-179.7178.8-1.1111.4E455 A461 V468E455-R457 PolarHBondContact O-N 3.44Å; R457-A461 PolarHBondContact O-N 3.49Å; R457-V468 HydrophobicContact CG-CG2 4.4Å
458N82.1Confident82.8Confident75 Ų7582.2 Ų82.240%0.40139%0.393SS..Hα-helixtrans-75-43-176.9-67.121.2000110.5W448 F454 E455 R460 A461W448-N458 WeakPolarHBondContact CZ2-O 3.31Å; F454-N458 HydrophobicContact CB-CB 3.89Å; E455-N458 WeakPolarHBondContact O-CB 3.38Å; E455-N458 PolarHBondContact O-N 3.42Å; N458-R460 PolarHBondContact O-N 3.3Å; N458-A461 VanDerWaalsContact O-CB 3.3Å; N458-A461 WeakPolarHBondContact O-CB 3.46Å; N458-A461 PolarHBondContact O-N 2.99Å
459T84.8Confident82.7Confident10 Ų1079.1 Ų79.16%0.06138%0.381CS..Hα-helixtrans-68.3-22.9177.762.40000113.1W448 R449 S451 F454 E455 S456W448-T459 VanDerWaalsContact CD1-O 3.29Å; W448-T459 PolarHBondContact NE1-O 2.86Å; R449-T459 WeakPolarHBondContact CG-O 3.49Å; S451-T459 WeakPolarHBondContact O-CG2 3.29Å; S451-T459 WeakPolarHBondContact OG-CG2 3.49Å; F454-T459 HydrophobicContact CB-CG2 3.98Å; E455-T459 PolarHBondContact O-N 3.15Å; S456-T459 PolarHBondContact O-OG1 2.84Å
460R86.2Confident82.5Confident98 Ų9882.5 Ų82.537%0.3740%0.403SS..THydrogen-bonded Turntrans-84.3-13.9170.7-70.7175.9-173150.58.6113.7S456 N458 V468 S469S456-R460 WeakPolarHBondContact O-CB 3.49Å; S456-R460 WeakPolarHBondContact O-CD 3.41Å; S456-R460 WeakPolarHBondContact O-CG 3.45Å; S456-R460 PolarHBondContact O-N 2.92Å; N458-R460 PolarHBondContact O-N 3.3Å; R460-V468 HydrophobicContact CB-CG1 4.25Å; R460-S469 PolarHBondContact O-N 3.12Å
461A87.3Confident82.4Confident7 Ų778.1 Ų78.16%0.05839%0.388CS..BIsolated β-bridgetrans-80153.9177.500000111W448 R457 N458 R466 V468W448-A461 PolarHBondContact NE1-O 3.46Å; R457-A461 PolarHBondContact O-N 3.49Å; N458-A461 VanDerWaalsContact O-CB 3.3Å; N458-A461 WeakPolarHBondContact O-CB 3.46Å; N458-A461 PolarHBondContact O-N 2.99Å; A461-R466 HydrophobicContact CB-CB 4.48Å; A461-R466 WeakPolarHBondContact CB-O 3.5Å; A461-V468 HydrophobicContact CB-CG2 4.41Å
462C91.7Very high82.9Confident1 Ų177.7 Ų77.71%0.00738%0.384CS..  trans-57.8130.1166.1176.60000109.7L433 C436 F440 E464 C465 R466 V467L433-C462 HydrophobicContact CD1-CB 3.71Å; C436-C462 HydrophobicContact CB-CB 4.28Å; C436-C462 PolarHBondContact SG-SG 3.42Å; F440-C462 VanDerWaalsContact CZ-SG 3.58Å; C462-E464 PolarHBondContact O-N 3.41Å; C462-E464 PolarHBondContact SG-N 2.97Å; C462-E464 VanDerWaalsContact SG-N 3.38Å; C462-C465 VanDerWaalsContact CB-SG 3.56Å; C462-C465 VanDerWaalsContact SG-SG 3.69Å; C462-R466 WeakPolarHBondContact O-CA 3.39Å; C462-R466 PolarHBondContact O-N 3.4Å; C462-V467 PolarHBondContact N-O 3.36Å
463P90Very high84.5Confident37 Ų3771.6 Ų71.624%0.2434%0.343CS..THydrogen-bonded Turntrans-54-37.6174.8-25.431.7000113.4I414 F440 I445 W448I414-P463 HydrophobicContact CD1-CG 4.01Å; I414-P463 HydrophobicContact CG1-CB 4.46Å; I414-P463 HydrophobicContact CG1-CG 4.21Å; F440-P463 HydrophobicContact CE1-CB 4.35Å; F440-P463 HydrophobicContact CE1-CG 4.12Å; F440-P463 HydrophobicContact CZ-CB 4.37Å; F440-P463 HydrophobicContact CZ-CG 4.07Å; I445-P463 HydrophobicContact CD1-CG 4.12Å; W448-P463 HydrophobicContact CD2-CB 4.48Å; W448-P463 HydrophobicContact CD2-CG 3.87Å; W448-P463 HydrophobicContact CE3-CG 4.49Å; W448-P463 HydrophobicContact CG-CG 3.88Å; W448-P463 HydrophobicContact CZ2-CG 4.5Å
464E87.2Confident85.5Confident92 Ų9265 Ų6543%0.4332%0.315SS..THydrogen-bonded Turntrans-83.4-52.2-174.9-67.3179.2-124.100113G413 H438 F440 C462G413-E464 WeakPolarHBondContact CA-OE1 3.34Å; H438-E464 HydrophobicContact CB-CB 4.2Å; H438-E464 HydrophobicContact CB-CG 4.39Å; H438-E464 WeakPolarHBondContact CB-OE1 3.05Å; H438-E464 IonicContact CD2-OE2 3.58Å; H438-E464 PolarHBondContact CD2-OE2 3.41Å; H438-E464 IonicContact CG-OE2 3.63Å; H438-E464 IonicContact NE2-OE2 3.96Å; F440-E464 HydrophobicContact CE1-CG 4.04Å; F440-E464 WeakPolarHBondContact CE1-OE1 3.43Å; F440-E464 HydrophobicContact CZ-CB 4.42Å; F440-E464 HydrophobicContact CZ-CG 3.93Å; F440-E464 VanDerWaalsContact CZ-OE1 3.26Å; F440-E464 WeakPolarHBondContact CZ-OE1 3.32Å; C462-E464 PolarHBondContact O-N 3.41Å; C462-E464 PolarHBondContact SG-N 2.97Å; C462-E464 VanDerWaalsContact SG-N 3.38Å
465C92.1Very high86.4Confident48 Ų4860.5 Ų60.532%0.32430%0.295SS..THydrogen-bonded Turntrans-108.2-0.3-173.866.60000115.9H438 C462 V467H438-C465 WeakPolarHBondContact CE1-CB 3.32Å; H438-C465 VanDerWaalsContact CE1-SG 3.51Å; H438-C465 PolarHBondContact ND1-SG 3.24Å; C462-C465 VanDerWaalsContact CB-SG 3.56Å; C462-C465 VanDerWaalsContact SG-SG 3.69Å; C465-V467 HydrophobicContact CB-CG2 4.37Å; C465-V467 PolarHBondContact O-N 2.84Å; C465-V467 VanDerWaalsContact SG-CG2 3.56Å
466R90.2Very high87Confident191 Ų19155.9 Ų55.972%0.72128%0.278SS*.  trans57.811.5-178.4-55.9-174.3178.5169.7-0.1115.6A461 C462 V468A461-R466 HydrophobicContact CB-CB 4.48Å; A461-R466 WeakPolarHBondContact CB-O 3.5Å; C462-R466 WeakPolarHBondContact O-CA 3.39Å; C462-R466 PolarHBondContact O-N 3.4Å; R466-V468 PolarHBondContact O-N 3.46Å
467V90.6Very high87.7Confident63 Ų6353.9 Ų53.938%0.38226%0.264SS..  trans-67.5124.7170.4179.10000108.7N435 C462 C465 S469N435-V467 HydrophobicContact CB-CG1 3.71Å; N435-V467 WeakPolarHBondContact O-CG1 3.29Å; C462-V467 PolarHBondContact N-O 3.36Å; C465-V467 HydrophobicContact CB-CG2 4.37Å; C465-V467 PolarHBondContact O-N 2.84Å; C465-V467 VanDerWaalsContact SG-CG2 3.56Å; V467-S469 PolarHBondContact O-N 2.86Å
468V87.2Confident88.3Confident50 Ų5045.8 Ų45.830%0.30323%0.233SC..BIsolated β-bridgetrans-69.5125.9-178.9-178.50000110N435 R457 R460 A461 R466N435-V468 PolarHBondContact ND2-O 2.96Å; R457-V468 HydrophobicContact CG-CG2 4.4Å; R460-V468 HydrophobicContact CB-CG1 4.25Å; A461-V468 HydrophobicContact CB-CG2 4.41Å; R466-V468 PolarHBondContact O-N 3.46Å
469S85Confident88.6Confident0 Ų042.4 Ų42.40%022%0.215CC..  trans-121122.2169.4-177.80000108.9S434 R449 R460 V467 F471S434-S469 PolarHBondContact N-OG 3.46Å; S434-S469 PolarHBondContact OG-OG 3.35Å; R449-S469 VanDerWaalsContact CZ-O 3.28Å; R449-S469 PolarHBondContact NH1-O 2.74Å; R449-S469 PolarHBondContact NH2-O 2.68Å; R460-S469 PolarHBondContact O-N 3.12Å; V467-S469 PolarHBondContact O-N 2.86Å; S469-F471 PolarHBondContact O-N 3.32Å; S469-F471 PolarHBondContact OG-O 2.97Å
470N81.7Confident88.6Confident131 Ų13147.2 Ų47.270%0.70124%0.237SC*.SBendtrans-75.9-8.5179.2-66.4-39000112.8
471F82.9Confident88.5Confident37 Ų3744.2 Ų44.216%0.16223%0.231CC..  trans-145.7149.6-167.4-168.3-122.1000112.1S469 I473 Y492 L496 F519S469-F471 PolarHBondContact O-N 3.32Å; S469-F471 PolarHBondContact OG-O 2.97Å; F471-I473 HydrophobicContact CD1-CD1 3.78Å; F471-I473 HydrophobicContact CD1-CG1 3.74Å; F471-I473 HydrophobicContact CE1-CD1 4.28Å; F471-I473 HydrophobicContact CE1-CG1 3.71Å; F471-Y492 AromaticContact CE1-CD1 3.67Å; F471-Y492 HydrophobicContact CE1-CD1 3.67Å; F471-Y492 AromaticContact CE1-CE1 3.74Å; F471-Y492 HydrophobicContact CE1-CE1 3.74Å; F471-Y492 HydrophobicContact CE2-CE1 4.47Å; F471-Y492 AromaticContact CZ-CD1 3.75Å; F471-Y492 HydrophobicContact CZ-CD1 3.75Å; F471-Y492 AromaticContact CZ-CE1 3.4Å; F471-Y492 HydrophobicContact CZ-CE1 3.4Å; F471-Y492 VanDerWaalsContact CZ-CE1 3.4Å; F471-L496 HydrophobicContact CE2-CD1 4.37Å; F471-L496 HydrophobicContact CZ-CD1 3.76Å; F471-F519 HydrophobicContact CD2-CD2 4.17Å; F471-F519 AromaticContact CD2-CE2 3.79Å; F471-F519 HydrophobicContact CD2-CE2 3.79Å; F471-F519 AromaticContact CE2-CD2 3.85Å; F471-F519 HydrophobicContact CE2-CD2 3.85Å; F471-F519 AromaticContact CE2-CE2 3.96Å; F471-F519 HydrophobicContact CE2-CE2 3.96Å; F471-F519 HydrophobicContact CG-CE2 4.32Å; F471-F519 HydrophobicContact CZ-CD2 4.35Å
472V89.7Confident88.5Confident23 Ų2348.6 Ų48.614%0.13925%0.25CS..EExtended strand (participates in β ladder)trans-119130173.3-175.70000107.3L433 L442 I445 R449 P474L433-V472 HydrophobicContact CD2-CG2 3.97Å; L442-V472 HydrophobicContact CD1-CG1 4.2Å; I445-V472 HydrophobicContact CG1-CG2 4.27Å; I445-V472 HydrophobicContact CG2-CG1 3.65Å; I445-V472 HydrophobicContact CG2-CG2 4.39Å; R449-V472 VanDerWaalsContact CD-CG2 3.49Å; V472-P474 WeakPolarHBondContact O-CD 3.34Å
473I91.3Very high88.3Confident0 Ų054.4 Ų54.40%028%0.277CS..EExtended strand (participates in β ladder)trans-103.9108.8176.5-56.891000107.9I432 F471 L488 I489 Y492I432-I473 HydrophobicContact CB-CB 4.27Å; I432-I473 PolarHBondContact N-O 3.47Å; I432-I473 VanDerWaalsContact O-CD1 3.28Å; I432-I473 WeakPolarHBondContact O-CD1 3.25Å; I432-I473 PolarHBondContact O-N 3.06Å; F471-I473 HydrophobicContact CD1-CD1 3.78Å; F471-I473 HydrophobicContact CD1-CG1 3.74Å; F471-I473 HydrophobicContact CE1-CD1 4.28Å; F471-I473 HydrophobicContact CE1-CG1 3.71Å; I473-L488 HydrophobicContact CG2-CG 4.49Å; I473-I489 HydrophobicContact CD1-CD1 4.31Å; I473-I489 HydrophobicContact CD1-CG1 3.79Å; I473-I489 HydrophobicContact CG1-CG1 4.02Å; I473-Y492 HydrophobicContact CB-CD1 4.42Å; I473-Y492 HydrophobicContact CG1-CD1 4.27Å; I473-Y492 HydrophobicContact CG2-CD1 3.85Å; I473-Y492 HydrophobicContact CG2-CE1 4.42Å; I473-Y492 HydrophobicContact CG2-CG 3.91Å
474P92.6Very high88.1Confident30 Ų3055.7 Ų55.720%0.19528%0.28CS..EExtended strand (participates in β ladder)trans-63.6129.3166.4-19.733.6000110.5F430 L442 V472 Y492F430-P474 CarbonylContact O-C 3.54Å; F430-P474 VanDerWaalsContact O-CA 3.31Å; F430-P474 WeakPolarHBondContact O-CA 3.36Å; L442-P474 HydrophobicContact CD1-CB 4.11Å; L442-P474 HydrophobicContact CD1-CG 3.93Å; L442-P474 HydrophobicContact CD2-CB 3.96Å; L442-P474 HydrophobicContact CD2-CG 4.33Å; V472-P474 WeakPolarHBondContact O-CD 3.34Å; P474-Y492 WeakPolarHBondContact CD-OH 3.38Å
475S91.3Very high88.3Confident2 Ų252.2 Ų52.21%0.01426%0.263CS..EExtended strand (participates in β ladder)trans-141.6143.4177.7-175.60000111.1R429 F430 F477R429-S475 CarbonylContact C-O 3.57Å; R429-S475 WeakPolarHBondContact CA-O 3.4Å; F430-S475 PolarHBondContact N-O 3.05Å; F430-S475 PolarHBondContact O-N 3.49Å; S475-F477 VanDerWaalsContact C-N 3.31Å; S475-F477 VanDerWaalsContact CB-O 3.3Å; S475-F477 WeakPolarHBondContact CB-O 3.42Å; S475-F477 PolarHBondContact OG-N 3.42Å; S475-F477 PolarHBondContact OG-O 3.33Å
476P87.9Confident88.2Confident50 Ų5055.2 Ų55.233%0.32527%0.271SS..SBendtrans-78.5-13.5173.431-32.1000113.4L303L303-P476 HydrophobicContact CD2-CG 4.38Å
477F89.9Confident88.1Confident2 Ų247.2 Ų47.21%0.00924%0.244CC..SBendtrans-135.4166176.154-98.4000111.1F300 L303 T403 I404 S407 S475 V479 L488F300-F477 HydrophobicContact CD1-CE2 4.38Å; F300-F477 AromaticContact CD1-CZ 3.62Å; F300-F477 HydrophobicContact CD1-CZ 3.62Å; F300-F477 HydrophobicContact CE1-CE1 4.45Å; F300-F477 AromaticContact CE1-CE2 3.82Å; F300-F477 HydrophobicContact CE1-CE2 3.82Å; F300-F477 AromaticContact CE1-CZ 3.42Å; F300-F477 HydrophobicContact CE1-CZ 3.42Å; F300-F477 VanDerWaalsContact CE1-CZ 3.42Å; L303-F477 HydrophobicContact CD1-CE1 3.85Å; L303-F477 HydrophobicContact CD1-CZ 4.25Å; L303-F477 HydrophobicContact CD2-CD1 4.42Å; L303-F477 HydrophobicContact CD2-CE1 3.85Å; L303-F477 HydrophobicContact CG-CE1 4.43Å; T403-F477 HydrophobicContact CG2-CB 4.05Å; T403-F477 HydrophobicContact CG2-CD1 4.49Å; T403-F477 HydrophobicContact CG2-CD2 3.35Å; T403-F477 HydrophobicContact CG2-CE2 3.97Å; T403-F477 HydrophobicContact CG2-CG 3.69Å; I404-F477 HydrophobicContact CG1-CB 4.05Å; I404-F477 HydrophobicContact CG1-CD1 4.32Å; S407-F477 WeakPolarHBondContact OG-CB 3.48Å; S475-F477 VanDerWaalsContact C-N 3.31Å; S475-F477 VanDerWaalsContact CB-O 3.3Å; S475-F477 WeakPolarHBondContact CB-O 3.42Å; S475-F477 PolarHBondContact OG-N 3.42Å; S475-F477 PolarHBondContact OG-O 3.33Å; F477-V479 HydrophobicContact CD2-CG1 4.01Å; F477-V479 HydrophobicContact CE2-CG1 3.85Å; F477-L488 HydrophobicContact CE2-CD1 4.24Å; F477-L488 HydrophobicContact CZ-CD1 4.1Å
478W92.8Very high88Confident15 Ų1544.9 Ų44.96%0.05723%0.229CC..  trans-98.6144.2178.2-177.8-107.9000111.8S407 M410 F430 I432 K437 H438 C439S407-W478 PolarHBondContact OG-N 3.37Å; S407-W478 PolarHBondContact OG-O 2.75Å; M410-W478 HydrophobicContact CB-CB 4.43Å; M410-W478 VanDerWaalsContact CE-CD1 3.42Å; M410-W478 HydrophobicContact CE-CD2 4Å; M410-W478 HydrophobicContact CE-CG 3.84Å; M410-W478 HydrophobicContact CE-CZ2 4.47Å; M410-W478 VanDerWaalsContact CE-NE1 3.34Å; M410-W478 HydrophobicContact CG-CB 3.82Å; M410-W478 HydrophobicContact CG-CG 3.88Å; M410-W478 HydrophobicContact SD-CG 4.23Å; F430-W478 HydrophobicContact CB-CE3 4.5Å; F430-W478 HydrophobicContact CD1-CB 4.17Å; F430-W478 AromaticContact CD1-CE3 3.96Å; F430-W478 HydrophobicContact CD1-CE3 3.96Å; F430-W478 HydrophobicContact CE1-CB 3.96Å; F430-W478 HydrophobicContact CE2-CB 4.39Å; F430-W478 HydrophobicContact CG-CB 4.48Å; F430-W478 HydrophobicContact CG-CE3 4.41Å; F430-W478 HydrophobicContact CZ-CB 4.07Å; I432-W478 HydrophobicContact CD1-CE3 4.31Å; I432-W478 HydrophobicContact CG1-CE3 4.01Å; I432-W478 HydrophobicContact CG1-CZ3 3.84Å; I432-W478 HydrophobicContact CG2-CZ3 4.5Å; K437-W478 VanDerWaalsContact O-CZ2 3.31Å; K437-W478 WeakPolarHBondContact O-CZ2 3.33Å; H438-W478 WeakPolarHBondContact O-CH2 3.07Å; C439-W478 HydrophobicContact CB-CD2 4.49Å; C439-W478 HydrophobicContact CB-CE3 4.28Å; C439-W478 HydrophobicContact CB-CH2 3.91Å; C439-W478 HydrophobicContact CB-CZ2 4.12Å; C439-W478 HydrophobicContact CB-CZ3 3.98Å
479V89Confident88Confident4 Ų443.5 Ų43.52%0.02422%0.22CC..  trans-125.3123.7177.4-69.30000109.3I432 F477 E484 K485 L488I432-V479 HydrophobicContact CD1-CG2 4.09Å; F477-V479 HydrophobicContact CD2-CG1 4.01Å; F477-V479 HydrophobicContact CE2-CG1 3.85Å; V479-E484 HydrophobicContact CB-CB 4.03Å; V479-E484 HydrophobicContact CG1-CB 4Å; V479-K485 HydrophobicContact CG2-CB 3.86Å; V479-K485 HydrophobicContact CG2-CG 4.11Å; V479-L488 HydrophobicContact CG1-CD2 4.32Å; V479-L488 HydrophobicContact CG2-CD2 3.76Å
480E82.7Confident88.2Confident111 Ų11148.3 Ų48.352%0.51924%0.242SC..  trans-92.8-39.2-178.3-69.4-174.8171.400112.7
481S84.7Confident88.4Confident34 Ų3442.2 Ų42.224%0.23821%0.21CC..SBendtrans-72.2146.4-178.771.30000110.9E483 E484 K485S481-E483 PolarHBondContact O-N 3.34Å; S481-E484 WeakPolarHBondContact OG-CB 3.46Å; S481-E484 WeakPolarHBondContact OG-CG 3.36Å; S481-E484 PolarHBondContact OG-N 3.29Å; S481-E484 PolarHBondContact OG-OE1 3.21Å; S481-K485 VanDerWaalsContact O-CB 3.26Å; S481-K485 WeakPolarHBondContact O-CB 3.47Å; S481-K485 PolarHBondContact O-N 3.47Å
482E88.2Confident88.6Confident100 Ų10043.3 Ų43.347%0.46721%0.213SC..Hα-helixtrans-70.7-29.9-178.8-166.2-178.7142.800110.9K486E482-K486 WeakPolarHBondContact O-CB 3.45Å; E482-K486 VanDerWaalsContact O-CG 3.28Å; E482-K486 WeakPolarHBondContact O-CG 3.26Å; E482-K486 PolarHBondContact O-N 3.15Å; E482-K486 WeakPolarHBondContact OE1-CE 3.35Å; E482-K486 IonicContact OE1-NZ 3.38Å; E482-K486 PolarHBondContact OE1-NZ 3.32Å
483E86.9Confident88.4Confident123 Ų12345.8 Ų45.858%0.57522%0.222SC*.Hα-helixtrans-67.2-55.4178.5-63.366.5-14400110.8S481 K485 K486 V487S481-E483 PolarHBondContact O-N 3.34Å; E483-K485 PolarHBondContact O-N 3.23Å; E483-K486 WeakPolarHBondContact O-CB 3.21Å; E483-K486 PolarHBondContact O-N 3.49Å; E483-K486 VanDerWaalsContact O-N 3.09Å; E483-V487 WeakPolarHBondContact O-CG2 3.46Å; E483-V487 PolarHBondContact O-N 2.81Å
484E86.8Confident88.2Confident63 Ų6348.1 Ų48.129%0.29424%0.238SC..Hα-helixtrans-57.2-40.4175.7-72.9162.7-137.200110.8R406 V479 S481 V487 L488R406-E484 IonicContact CZ-OE2 2.99Å; R406-E484 IonicContact NH1-OE1 2.9Å; R406-E484 IonicContact NH1-OE2 3.03Å; R406-E484 IonicContact NH2-OE1 3.39Å; R406-E484 IonicContact NH2-OE2 2.68Å; R406-E484 PolarHBondContact NH2-OE2 3.12Å; V479-E484 HydrophobicContact CB-CB 4.03Å; V479-E484 HydrophobicContact CG1-CB 4Å; S481-E484 WeakPolarHBondContact OG-CB 3.46Å; S481-E484 WeakPolarHBondContact OG-CG 3.36Å; S481-E484 PolarHBondContact OG-N 3.29Å; S481-E484 PolarHBondContact OG-OE1 3.21Å; E484-V487 PolarHBondContact O-N 2.81Å; E484-L488 WeakPolarHBondContact O-CB 3.24Å; E484-L488 PolarHBondContact O-N 3.23Å
485K90.6Very high87.8Confident19 Ų1948.2 Ų48.28%0.08324%0.239CC..Hα-helixtrans-65-39.7177.9-170.6-177.8-176.7-167.50113I432 L433 S434 C436 V479 S481 E483 L488 I489I432-K485 HydrophobicContact CG2-CG 4.46Å; L433-K485 WeakPolarHBondContact O-CE 3.43Å; L433-K485 PolarHBondContact O-NZ 3.38Å; S434-K485 WeakPolarHBondContact O-CE 3.36Å; S434-K485 PolarHBondContact O-NZ 3.42Å; C436-K485 PolarHBondContact O-NZ 3.14Å; V479-K485 HydrophobicContact CG2-CB 3.86Å; V479-K485 HydrophobicContact CG2-CG 4.11Å; S481-K485 VanDerWaalsContact O-CB 3.26Å; S481-K485 WeakPolarHBondContact O-CB 3.47Å; S481-K485 PolarHBondContact O-N 3.47Å; E483-K485 PolarHBondContact O-N 3.23Å; K485-L488 PolarHBondContact O-N 3.03Å; K485-I489 HydrophobicContact CG-CD1 4.03Å; K485-I489 WeakPolarHBondContact O-CB 3.21Å; K485-I489 WeakPolarHBondContact O-CD1 3.44Å; K485-I489 WeakPolarHBondContact O-CG1 3.42Å; K485-I489 PolarHBondContact O-N 2.99Å
486K90.3Very high87.5Confident111 Ų11148.3 Ų48.348%0.48324%0.24SC..Hα-helixtrans-62-45.9174.4-79.9167.1-176.6158.30110.6E482 E483 L488 I489 E490E482-K486 WeakPolarHBondContact O-CB 3.45Å; E482-K486 VanDerWaalsContact O-CG 3.28Å; E482-K486 WeakPolarHBondContact O-CG 3.26Å; E482-K486 PolarHBondContact O-N 3.15Å; E482-K486 WeakPolarHBondContact OE1-CE 3.35Å; E482-K486 IonicContact OE1-NZ 3.38Å; E482-K486 PolarHBondContact OE1-NZ 3.32Å; E483-K486 WeakPolarHBondContact O-CB 3.21Å; E483-K486 PolarHBondContact O-N 3.49Å; E483-K486 VanDerWaalsContact O-N 3.09Å; K486-L488 PolarHBondContact O-N 3.03Å; K486-I489 PolarHBondContact O-N 3.44Å; K486-E490 PolarHBondContact O-N 3.03Å
487V88.7Confident87.4Confident24 Ų2452.1 Ų52.115%0.14525%0.251CS..Hα-helixtrans-61.1-44.8177.4179.20000111Q296 F300 E483 E484 I489 E490 S491Q296-V487 HydrophobicContact CB-CG1 4.13Å; F300-V487 HydrophobicContact CD2-CG1 3.6Å; F300-V487 HydrophobicContact CE2-CB 4.36Å; F300-V487 HydrophobicContact CE2-CG1 3.58Å; E483-V487 WeakPolarHBondContact O-CG2 3.46Å; E483-V487 PolarHBondContact O-N 2.81Å; E484-V487 PolarHBondContact O-N 2.81Å; V487-I489 PolarHBondContact O-N 3.24Å; V487-E490 PolarHBondContact O-N 2.9Å; V487-S491 WeakPolarHBondContact O-CB 3.3Å; V487-S491 PolarHBondContact O-N 3.44Å; V487-S491 PolarHBondContact O-OG 2.98Å
488L87.9Confident87.2Confident13 Ų1358.2 Ų58.27%0.06828%0.28CS..Hα-helixtrans-61.6-41.4176.8-175.667.2000112.5F300 I432 I473 F477 V479 E484 K485 K486 E490 S491 Y492F300-L488 HydrophobicContact CD1-CD1 4.15Å; I432-L488 HydrophobicContact CD1-CD2 3.55Å; I473-L488 HydrophobicContact CG2-CG 4.49Å; F477-L488 HydrophobicContact CE2-CD1 4.24Å; F477-L488 HydrophobicContact CZ-CD1 4.1Å; V479-L488 HydrophobicContact CG1-CD2 4.32Å; V479-L488 HydrophobicContact CG2-CD2 3.76Å; E484-L488 WeakPolarHBondContact O-CB 3.24Å; E484-L488 PolarHBondContact O-N 3.23Å; K485-L488 PolarHBondContact O-N 3.03Å; K486-L488 PolarHBondContact O-N 3.03Å; L488-E490 VanDerWaalsContact C-N 3.34Å; L488-S491 PolarHBondContact O-OG 2.94Å; L488-Y492 VanDerWaalsContact O-CB 3.25Å; L488-Y492 WeakPolarHBondContact O-CB 3.33Å; L488-Y492 PolarHBondContact O-N 3.06Å
489I87.5Confident86.8Confident22 Ų2263.9 Ų63.911%0.11330%0.301CS..Hα-helixtrans-65.7-40.3177.4-69.7165.3000110.7I473 K485 K486 V487 K493I473-I489 HydrophobicContact CD1-CD1 4.31Å; I473-I489 HydrophobicContact CD1-CG1 3.79Å; I473-I489 HydrophobicContact CG1-CG1 4.02Å; K485-I489 HydrophobicContact CG-CD1 4.03Å; K485-I489 WeakPolarHBondContact O-CB 3.21Å; K485-I489 WeakPolarHBondContact O-CD1 3.44Å; K485-I489 WeakPolarHBondContact O-CG1 3.42Å; K485-I489 PolarHBondContact O-N 2.99Å; K486-I489 PolarHBondContact O-N 3.44Å; V487-I489 PolarHBondContact O-N 3.24Å; I489-K493 HydrophobicContact CG2-CD 4.06Å; I489-K493 WeakPolarHBondContact O-CB 3.44Å; I489-K493 VanDerWaalsContact O-CG 3.25Å; I489-K493 WeakPolarHBondContact O-CG 3.4Å; I489-K493 PolarHBondContact O-N 3.38Å
490E89Confident86.6Confident100 Ų10068.5 Ų68.547%0.46733%0.326SS..Hα-helixtrans-70.4-46.2-179.8-175.2152.6-142.600112.3T297 K486 V487 L488 Y492 K493 S494T297-E490 HydrophobicContact CG2-CB 4.38Å; T297-E490 HydrophobicContact CG2-CG 4.04Å; K486-E490 PolarHBondContact O-N 3.03Å; V487-E490 PolarHBondContact O-N 2.9Å; L488-E490 VanDerWaalsContact C-N 3.34Å; E490-Y492 VanDerWaalsContact C-N 3.31Å; E490-Y492 PolarHBondContact O-N 3.48Å; E490-K493 PolarHBondContact O-N 3.4Å; E490-S494 WeakPolarHBondContact O-CB 3.36Å; E490-S494 PolarHBondContact O-N 3.11Å; E490-S494 PolarHBondContact O-OG 3.5Å
491S86.4Confident86.8Confident4 Ų463.7 Ų63.73%0.02830%0.304CS..Hα-helixtrans-60.3-41.3176680000111.7F300 V487 L488 S494 S495F300-S491 VanDerWaalsContact CB-OG 3.3Å; F300-S491 WeakPolarHBondContact CB-OG 3.39Å; V487-S491 WeakPolarHBondContact O-CB 3.3Å; V487-S491 PolarHBondContact O-N 3.44Å; V487-S491 PolarHBondContact O-OG 2.98Å; L488-S491 PolarHBondContact O-OG 2.94Å; S491-S494 PolarHBondContact O-N 3.26Å; S491-S495 PolarHBondContact O-N 3.06Å; S491-S495 PolarHBondContact O-OG 2.95Å
492Y86.4Confident86.7Confident59 Ų5969 Ų6923%0.23132%0.323CS..Hα-helixtrans-65.2-45175.8-173-114.2000112F471 I473 P474 L488 E490 S494 S495 L496F471-Y492 AromaticContact CE1-CD1 3.67Å; F471-Y492 HydrophobicContact CE1-CD1 3.67Å; F471-Y492 AromaticContact CE1-CE1 3.74Å; F471-Y492 HydrophobicContact CE1-CE1 3.74Å; F471-Y492 HydrophobicContact CE2-CE1 4.47Å; F471-Y492 AromaticContact CZ-CD1 3.75Å; F471-Y492 HydrophobicContact CZ-CD1 3.75Å; F471-Y492 AromaticContact CZ-CE1 3.4Å; F471-Y492 HydrophobicContact CZ-CE1 3.4Å; F471-Y492 VanDerWaalsContact CZ-CE1 3.4Å; I473-Y492 HydrophobicContact CB-CD1 4.42Å; I473-Y492 HydrophobicContact CG1-CD1 4.27Å; I473-Y492 HydrophobicContact CG2-CD1 3.85Å; I473-Y492 HydrophobicContact CG2-CE1 4.42Å; I473-Y492 HydrophobicContact CG2-CG 3.91Å; P474-Y492 WeakPolarHBondContact CD-OH 3.38Å; L488-Y492 VanDerWaalsContact O-CB 3.25Å; L488-Y492 WeakPolarHBondContact O-CB 3.33Å; L488-Y492 PolarHBondContact O-N 3.06Å; E490-Y492 VanDerWaalsContact C-N 3.31Å; E490-Y492 PolarHBondContact O-N 3.48Å; Y492-S494 PolarHBondContact O-N 3.22Å; Y492-S495 WeakPolarHBondContact O-CB 3.21Å; Y492-S495 PolarHBondContact O-N 3.14Å; Y492-L496 HydrophobicContact CD1-CD1 4.04Å; Y492-L496 HydrophobicContact CD1-CG 4.46Å; Y492-L496 HydrophobicContact CE1-CD1 3.6Å; Y492-L496 HydrophobicContact CE1-CG 4.18Å; Y492-L496 HydrophobicContact CE2-CD2 4.43Å; Y492-L496 WeakPolarHBondContact O-CG 3.48Å; Y492-L496 PolarHBondContact O-N 3.47Å
493K85Confident86.4Confident76 Ų7668.4 Ų68.433%0.3332%0.317SS..Hα-helixtrans-61-43175.2-78172.8-179.11740112I489 E490 S495 L496 K497 F519I489-K493 HydrophobicContact CG2-CD 4.06Å; I489-K493 WeakPolarHBondContact O-CB 3.44Å; I489-K493 VanDerWaalsContact O-CG 3.25Å; I489-K493 WeakPolarHBondContact O-CG 3.4Å; I489-K493 PolarHBondContact O-N 3.38Å; E490-K493 PolarHBondContact O-N 3.4Å; K493-S495 VanDerWaalsContact C-N 3.28Å; K493-S495 PolarHBondContact O-N 2.83Å; K493-L496 PolarHBondContact O-N 3.21Å; K493-K497 WeakPolarHBondContact O-CG 3.12Å; K493-K497 PolarHBondContact O-N 3Å; K493-K497 VanDerWaalsContact O-N 3.08Å; K493-F519 HydrophobicContact CD-CD1 4.5Å; K493-F519 HydrophobicContact CD-CE1 4.42Å; K493-F519 HydrophobicContact CG-CD1 4.17Å; K493-F519 HydrophobicContact CG-CE1 4.48Å
494S87.9Confident86.3Confident49 Ų4964.4 Ų64.434%0.34330%0.297SS..Hα-helixtrans-62.1-37.6177-700000111.9E490 S491 Y492 K497E490-S494 WeakPolarHBondContact O-CB 3.36Å; E490-S494 PolarHBondContact O-N 3.11Å; E490-S494 PolarHBondContact O-OG 3.5Å; S491-S494 PolarHBondContact O-N 3.26Å; Y492-S494 PolarHBondContact O-N 3.22Å; S494-K497 PolarHBondContact O-N 3.29Å
495S84.1Confident85.9Confident31 Ų3162.9 Ų62.922%0.21729%0.293CS..Hα-helixtrans-66.3-41.5174.1-60.40000112.7S301 S491 Y492 K493 K497 Q498S301-S495 PolarHBondContact OG-OG 3.36Å; S491-S495 PolarHBondContact O-N 3.06Å; S491-S495 PolarHBondContact O-OG 2.95Å; Y492-S495 WeakPolarHBondContact O-CB 3.21Å; Y492-S495 PolarHBondContact O-N 3.14Å; K493-S495 VanDerWaalsContact C-N 3.28Å; K493-S495 PolarHBondContact O-N 2.83Å; S495-K497 VanDerWaalsContact C-N 3.32Å; S495-K497 PolarHBondContact O-N 2.88Å; S495-Q498 WeakPolarHBondContact O-CB 3.37Å; S495-Q498 PolarHBondContact O-N 2.92Å
496L85.3Confident85.2Confident4 Ų469.9 Ų69.92%0.02133%0.326CS..Hα-helixtrans-65.7-33.9177.4-67.4-177.6000112.6F471 Y492 K493 Q498 R499 F519 Y520F471-L496 HydrophobicContact CE2-CD1 4.37Å; F471-L496 HydrophobicContact CZ-CD1 3.76Å; Y492-L496 HydrophobicContact CD1-CD1 4.04Å; Y492-L496 HydrophobicContact CD1-CG 4.46Å; Y492-L496 HydrophobicContact CE1-CD1 3.6Å; Y492-L496 HydrophobicContact CE1-CG 4.18Å; Y492-L496 HydrophobicContact CE2-CD2 4.43Å; Y492-L496 WeakPolarHBondContact O-CG 3.48Å; Y492-L496 PolarHBondContact O-N 3.47Å; K493-L496 PolarHBondContact O-N 3.21Å; L496-Q498 PolarHBondContact O-N 3.29Å; L496-Q498 VanDerWaalsContact O-N 3.12Å; L496-R499 PolarHBondContact O-N 3.13Å; L496-F519 CarbonylContact C-O 3.34Å; L496-F519 VanDerWaalsContact C-O 3.26Å; L496-F519 HydrophobicContact CB-CB 4.29Å; L496-F519 HydrophobicContact CD1-CB 4.07Å; L496-Y520 HydrophobicContact CB-CD1 4.47Å; L496-Y520 HydrophobicContact CB-CE1 4.46Å; L496-Y520 HydrophobicContact CD2-CD1 4.46Å; L496-Y520 HydrophobicContact CD2-CE1 3.69Å
497K85.2Confident84.5Confident130 Ų13073.4 Ų73.457%0.56534%0.344SS*.THydrogen-bonded Turntrans-63-14.8175.2-72.4174.6-175.9174.10113.8K493 S494 S495 F519 R521K493-K497 WeakPolarHBondContact O-CG 3.12Å; K493-K497 PolarHBondContact O-N 3Å; K493-K497 VanDerWaalsContact O-N 3.08Å; S494-K497 PolarHBondContact O-N 3.29Å; S495-K497 VanDerWaalsContact C-N 3.32Å; S495-K497 PolarHBondContact O-N 2.88Å; K497-F519 WeakPolarHBondContact CA-O 3.05Å; K497-F519 PolarHBondContact N-O 3.28Å; K497-F519 VanDerWaalsContact N-O 3.17Å; K497-R521 VanDerWaalsContact O-CB 3.26Å; K497-R521 WeakPolarHBondContact O-CB 3.42Å
498Q85Confident83.8Confident131 Ų13174.8 Ų74.861%0.61235%0.351SS*.THydrogen-bonded Turntrans-85.5-23.9174.8-59.5177.219.100112.3S495 L496S495-Q498 WeakPolarHBondContact O-CB 3.37Å; S495-Q498 PolarHBondContact O-N 2.92Å; L496-Q498 PolarHBondContact O-N 3.29Å; L496-Q498 VanDerWaalsContact O-N 3.12Å
499R84.3Confident83.3Confident133 Ų13380.4 Ų80.450%0.50238%0.377SS..SBendtrans-89.2136.1-178.1-63.2-174.9-175.5-167.22110.7L496 Y520 R521L496-R499 PolarHBondContact O-N 3.13Å; R499-Y520 HydrophobicContact CB-CD1 4.1Å; R499-R521 WeakPolarHBondContact O-CB 3.2Å; R499-R521 PolarHBondContact O-N 3.47Å
500N86Confident82.9Confident102 Ų10284.2 Ų84.255%0.54539%0.39SS..BIsolated β-bridgetrans-64.8138.9176.6-65.8-20.9000111.1R521 T523N500-R521 CarbonylContact C-O 3.48Å; N500-R521 WeakPolarHBondContact CA-O 3.47Å; N500-R521 PolarHBondContact OD1-NE 3.11Å; N500-R521 VanDerWaalsContact OD1-NE 3.08Å; N500-R521 PolarHBondContact OD1-NH2 2.89Å; N500-T523 PolarHBondContact OD1-OG1 2.79Å
501C86.2Confident82.6Confident9 Ų981.3 Ų81.36%0.06138%0.376CS..PPolyproline II helixtrans-73125.3178.5-178.80000111.5Y503 Y504 R521 H522C501-Y503 PolarHBondContact O-N 2.76Å; C501-Y503 PolarHBondContact SG-N 3.26Å; C501-Y503 VanDerWaalsContact SG-N 3.43Å; C501-Y504 PolarHBondContact O-N 3.1Å; C501-Y504 PolarHBondContact SG-N 3.19Å; C501-R521 PolarHBondContact N-O 3.49Å; C501-H522 WeakPolarHBondContact CB-CD2 3.3Å
502K84.1Confident82.5Confident146 Ų14681.2 Ų81.264%0.63538%0.376SS*.THydrogen-bonded Turntrans-58.5-32.9174.5-173178.6179.2-179.10112.2E570K502-E570 IonicContact NZ-OE1 2.91Å; K502-E570 IonicContact NZ-OE2 3.25Å; K502-E570 PolarHBondContact NZ-OE2 3.43Å
503Y81.2Confident82.3Confident88 Ų8879.9 Ų79.935%0.34537%0.374SS..THydrogen-bonded Turntrans-86.3-17.3-177.3-55.3-72.9000114.3C501 S505 L508 F514C501-Y503 PolarHBondContact O-N 2.76Å; C501-Y503 PolarHBondContact SG-N 3.26Å; C501-Y503 VanDerWaalsContact SG-N 3.43Å; Y503-S505 VanDerWaalsContact C-N 3.27Å; Y503-S505 PolarHBondContact O-N 3.25Å; Y503-L508 HydrophobicContact CD1-CD1 4.12Å; Y503-L508 WeakPolarHBondContact O-CD1 3.46Å; Y503-F514 HydrophobicContact CD2-CD2 4.15Å; Y503-F514 AromaticContact CD2-CE2 3.82Å; Y503-F514 HydrophobicContact CD2-CE2 3.82Å; Y503-F514 HydrophobicContact CE2-CD2 4.48Å; Y503-F514 AromaticContact CE2-CE2 3.73Å; Y503-F514 HydrophobicContact CE2-CE2 3.73Å
504Y84.3Confident82.2Confident39 Ų3979.5 Ų79.515%0.15337%0.373CS..SBendtrans-93.868.5174.8-162.9-91.8000108.6C501 R510 C512 H522 D524 V530C501-Y504 PolarHBondContact O-N 3.1Å; C501-Y504 PolarHBondContact SG-N 3.19Å; Y504-R510 HydrophobicContact CD2-CB 4.48Å; Y504-R510 WeakPolarHBondContact CD2-O 3.48Å; Y504-R510 HydrophobicContact CE1-CB 4.11Å; Y504-R510 HydrophobicContact CE1-CG 4.46Å; Y504-R510 HydrophobicContact CE2-CB 3.94Å; Y504-R510 WeakPolarHBondContact CE2-O 3.44Å; Y504-C512 HydrophobicContact CD2-CB 4.09Å; Y504-H522 WeakPolarHBondContact CB-CD2 3.25Å; Y504-H522 HydrophobicContact CD1-CB 3.58Å; Y504-H522 AromaticContact CD1-CG 4Å; Y504-H522 HydrophobicContact CD2-CB 3.77Å; Y504-H522 AromaticContact CD2-CD2 3.69Å; Y504-H522 AromaticContact CD2-CE1 3.87Å; Y504-H522 AromaticContact CD2-CG 3.38Å; Y504-H522 AromaticContact CD2-ND1 3.51Å; Y504-H522 AromaticContact CD2-NE2 3.97Å; Y504-H522 HydrophobicContact CE1-CB 3.83Å; Y504-H522 HydrophobicContact CE2-CB 3.99Å; Y504-H522 AromaticContact CE2-CG 3.96Å; Y504-H522 AromaticContact CE2-ND1 3.92Å; Y504-H522 HydrophobicContact CG-CB 3.56Å; Y504-H522 AromaticContact CG-CD2 3.46Å; Y504-H522 VanDerWaalsContact CG-CD2 3.46Å; Y504-H522 AromaticContact CG-CG 3.41Å; Y504-H522 VanDerWaalsContact CG-CG 3.41Å; Y504-D524 PolarHBondContact OH-OD1 3.18Å; Y504-V530 HydrophobicContact CE1-CG2 3.83Å; Y504-V530 HydrophobicContact CE2-CG2 4.3Å; Y504-V530 WeakPolarHBondContact OH-CG2 3.38Å
505S79.4Confident82.1Confident30 Ų3077.3 Ų77.321%0.2136%0.357CS..SBendtrans-120.6163.6-177.969.70000110.4Y503 Q507 L508 R510Y503-S505 VanDerWaalsContact C-N 3.27Å; Y503-S505 PolarHBondContact O-N 3.25Å; S505-Q507 PolarHBondContact O-N 3.4Å; S505-L508 PolarHBondContact O-N 2.95Å; S505-L508 PolarHBondContact OG-N 3.42Å; S505-R510 WeakPolarHBondContact O-CA 3.37Å; S505-R510 PolarHBondContact O-N 3.43Å
506E75.5Confident82.1Confident167 Ų16779.9 Ų79.978%0.7837%0.369SS*.G310 helixtrans-60.6-35.5173.3-171.2168.5-155.300111.9L508 Q509E506-L508 PolarHBondContact O-N 3.08Å; E506-Q509 PolarHBondContact O-N 3.12Å
507Q75.1Confident82Confident184 Ų18486 Ų8686%0.8640%0.397SS*.G310 helixtrans-59-34.4177.4-65.6176.4-1300112.8S505S505-Q507 PolarHBondContact O-N 3.4Å
508L73.6Confident81.9Confident53 Ų5380.9 Ų80.928%0.27738%0.377SS..G310 helixtrans-99.124.2177.8-65.5174.7000112.5Y503 S505 E506 R510 E511 F563Y503-L508 HydrophobicContact CD1-CD1 4.12Å; Y503-L508 WeakPolarHBondContact O-CD1 3.46Å; S505-L508 PolarHBondContact O-N 2.95Å; S505-L508 PolarHBondContact OG-N 3.42Å; E506-L508 PolarHBondContact O-N 3.08Å; L508-R510 PolarHBondContact O-N 3.34Å; L508-E511 PolarHBondContact O-N 3Å; L508-F563 HydrophobicContact CD2-CZ 4.01Å
509Q78.3Confident81.9Confident132 Ų13278.1 Ų78.162%0.61736%0.364SS*.THydrogen-bonded Turntrans53.728.8-179.8-57-177.7-6.900113.2E506 E511E506-Q509 PolarHBondContact O-N 3.12Å; Q509-E511 PolarHBondContact O-N 2.88Å
510R79.4Confident82Confident101 Ų10176.2 Ų76.238%0.38136%0.357SS..THydrogen-bonded Turntrans57.628.2-173.8-48.2-172.7-167.2172.411.7113.7Y504 S505 L508 D524Y504-R510 HydrophobicContact CD2-CB 4.48Å; Y504-R510 WeakPolarHBondContact CD2-O 3.48Å; Y504-R510 HydrophobicContact CE1-CB 4.11Å; Y504-R510 HydrophobicContact CE1-CG 4.46Å; Y504-R510 HydrophobicContact CE2-CB 3.94Å; Y504-R510 WeakPolarHBondContact CE2-O 3.44Å; S505-R510 WeakPolarHBondContact O-CA 3.37Å; S505-R510 PolarHBondContact O-N 3.43Å; L508-R510 PolarHBondContact O-N 3.34Å; R510-D524 WeakPolarHBondContact CD-OD1 3.3Å; R510-D524 IonicContact CZ-OD1 3.77Å; R510-D524 IonicContact NE-OD1 2.72Å; R510-D524 IonicContact NH1-OD1 3.67Å; R510-D524 PolarHBondContact NH1-OD1 2.68Å
511E82.7Confident82.1Confident39 Ų3975.8 Ų75.818%0.18235%0.348CS..  trans-102.797.2173.6-62.3-161147.400110.3L508 Q509 V538 M542L508-E511 PolarHBondContact O-N 3Å; Q509-E511 PolarHBondContact O-N 2.88Å; E511-V538 HydrophobicContact CB-CG1 4.21Å; E511-M542 HydrophobicContact CB-CE 3.54Å; E511-M542 VanDerWaalsContact O-CE 3.26Å; E511-M542 WeakPolarHBondContact O-CE 3.46Å; E511-M542 WeakPolarHBondContact OE2-CG 3.43Å
512C84.7Confident82.2Confident3 Ų375.8 Ų75.82%0.0235%0.347CS..  trans-78.1123.9169.3175.90000109.5Y504 F514 G515 C518 H522 V538Y504-C512 HydrophobicContact CD2-CB 4.09Å; C512-F514 PolarHBondContact O-N 3.27Å; C512-G515 PolarHBondContact O-N 3Å; C512-C518 VanDerWaalsContact SG-SG 3.68Å; C512-H522 WeakPolarHBondContact CB-CE1 3.41Å; C512-H522 VanDerWaalsContact CB-NE2 3.32Å; C512-H522 WeakPolarHBondContact CB-NE2 3.22Å; C512-H522 PolarHBondContact SG-NE2 3Å; C512-H522 VanDerWaalsContact SG-NE2 3.35Å; C512-V538 WeakPolarHBondContact O-CG1 3.3Å
513P80.7Confident82.4Confident30 Ų3070.6 Ų70.620%0.19533%0.327CS..THydrogen-bonded Turntrans-63.4-15.9-178.726-34000113.2
514F84.2Confident82.4Confident69 Ų6967.8 Ų67.830%0.30332%0.318SS..THydrogen-bonded Turntrans-90.5-12.8174.8-53.5-77.3000113.3Y503 C512 N516 Q517 C518 P535 F564Y503-F514 HydrophobicContact CD2-CD2 4.15Å; Y503-F514 AromaticContact CD2-CE2 3.82Å; Y503-F514 HydrophobicContact CD2-CE2 3.82Å; Y503-F514 HydrophobicContact CE2-CD2 4.48Å; Y503-F514 AromaticContact CE2-CE2 3.73Å; Y503-F514 HydrophobicContact CE2-CE2 3.73Å; C512-F514 PolarHBondContact O-N 3.27Å; F514-N516 PolarHBondContact O-N 3.49Å; F514-Q517 CarbonylContact O-C 3.59Å; F514-Q517 WeakPolarHBondContact O-CA 3.33Å; F514-Q517 WeakPolarHBondContact O-CB 3.32Å; F514-Q517 PolarHBondContact O-N 3.13Å; F514-C518 HydrophobicContact CB-CB 3.9Å; F514-C518 PolarHBondContact O-N 2.94Å; F514-P535 WeakPolarHBondContact O-CG 3.37Å; F514-F564 HydrophobicContact CZ-CE1 4.25Å
515G84.1Confident82.1Confident2 Ų270.4 Ų70.42%0.02134%0.34CS..G310 helixtrans53.9-133.7173.300000113.7C512 Q517 C518 H522 D533C512-G515 PolarHBondContact O-N 3Å; G515-Q517 PolarHBondContact O-N 3.11Å; G515-C518 WeakPolarHBondContact O-CB 3.48Å; G515-C518 PolarHBondContact O-N 3.31Å; G515-H522 PolarHBondContact O-CE1 3.37Å; G515-D533 CarbonylContact C-O 3.54Å; G515-D533 WeakPolarHBondContact CA-O 3.43Å
516N85.9Confident82.2Confident86 Ų8675.3 Ų75.346%0.4636%0.364SS..G310 helixtrans-68.6-7.6172.863.2-2.6000115.1F514 C518 V531 G532 D533 S534 P535F514-N516 PolarHBondContact O-N 3.49Å; N516-C518 VanDerWaalsContact C-N 3.35Å; N516-V531 HydrophobicContact CB-CG1 3.88Å; N516-G532 VanDerWaalsContact CB-O 3.26Å; N516-G532 WeakPolarHBondContact CB-O 3.46Å; N516-D533 PolarHBondContact N-O 3.24Å; N516-S534 WeakPolarHBondContact OD1-CA 3.26Å; N516-P535 WeakPolarHBondContact OD1-CD 3.48Å
517Q82.7Confident82.4Confident131 Ų13169.7 Ų69.761%0.61235%0.351SS*.G310 helixtrans-91.5-0.5172.6-62.3-171.9-13.900112.3F514 G515 F519 P535F514-Q517 CarbonylContact O-C 3.59Å; F514-Q517 WeakPolarHBondContact O-CA 3.33Å; F514-Q517 WeakPolarHBondContact O-CB 3.32Å; F514-Q517 PolarHBondContact O-N 3.13Å; G515-Q517 PolarHBondContact O-N 3.11Å; Q517-F519 PolarHBondContact O-N 3.48Å; Q517-P535 HydrophobicContact CB-CG 4.04Å; Q517-P535 HydrophobicContact CG-CG 3.76Å
518C83.6Confident82.8Confident23 Ų2369.6 Ų69.616%0.15534%0.343CS..  trans-65.8133.6173.5-163.10000110.4C512 F514 G515 N516 H522C512-C518 VanDerWaalsContact SG-SG 3.68Å; F514-C518 HydrophobicContact CB-CB 3.9Å; F514-C518 PolarHBondContact O-N 2.94Å; G515-C518 WeakPolarHBondContact O-CB 3.48Å; G515-C518 PolarHBondContact O-N 3.31Å; N516-C518 VanDerWaalsContact C-N 3.35Å; C518-H522 WeakPolarHBondContact CB-NE2 3.46Å; C518-H522 PolarHBondContact SG-NE2 3.15Å
519F84.1Confident83.3Confident73 Ų7371.8 Ų71.832%0.3236%0.358SS..  trans-84.2-13.1176.6-56.7-68.1000113.2F471 K493 L496 K497 Q517F471-F519 HydrophobicContact CD2-CD2 4.17Å; F471-F519 AromaticContact CD2-CE2 3.79Å; F471-F519 HydrophobicContact CD2-CE2 3.79Å; F471-F519 AromaticContact CE2-CD2 3.85Å; F471-F519 HydrophobicContact CE2-CD2 3.85Å; F471-F519 AromaticContact CE2-CE2 3.96Å; F471-F519 HydrophobicContact CE2-CE2 3.96Å; F471-F519 HydrophobicContact CG-CE2 4.32Å; F471-F519 HydrophobicContact CZ-CD2 4.35Å; K493-F519 HydrophobicContact CD-CD1 4.5Å; K493-F519 HydrophobicContact CD-CE1 4.42Å; K493-F519 HydrophobicContact CG-CD1 4.17Å; K493-F519 HydrophobicContact CG-CE1 4.48Å; L496-F519 CarbonylContact C-O 3.34Å; L496-F519 VanDerWaalsContact C-O 3.26Å; L496-F519 HydrophobicContact CB-CB 4.29Å; L496-F519 HydrophobicContact CD1-CB 4.07Å; K497-F519 WeakPolarHBondContact CA-O 3.05Å; K497-F519 PolarHBondContact N-O 3.28Å; K497-F519 VanDerWaalsContact N-O 3.17Å; Q517-F519 PolarHBondContact O-N 3.48Å
520Y86.4Confident83.6Confident94 Ų9467.4 Ų67.437%0.36934%0.341SS..SBendtrans-93.6158.8-177.9-64.3-84.8000111.8L496 R499 H522L496-Y520 HydrophobicContact CB-CD1 4.47Å; L496-Y520 HydrophobicContact CB-CE1 4.46Å; L496-Y520 HydrophobicContact CD2-CD1 4.46Å; L496-Y520 HydrophobicContact CD2-CE1 3.69Å; R499-Y520 HydrophobicContact CB-CD1 4.1Å; Y520-H522 PolarHBondContact O-N 3.23Å
521R87.2Confident83.8Confident93 Ų9368.9 Ų68.935%0.35136%0.36SS..BIsolated β-bridgetrans-70.4121.3178.4-155.8169.962.7172.1-2.7111.3K497 R499 N500 C501 T523 V529K497-R521 VanDerWaalsContact O-CB 3.26Å; K497-R521 WeakPolarHBondContact O-CB 3.42Å; R499-R521 WeakPolarHBondContact O-CB 3.2Å; R499-R521 PolarHBondContact O-N 3.47Å; N500-R521 CarbonylContact C-O 3.48Å; N500-R521 WeakPolarHBondContact CA-O 3.47Å; N500-R521 PolarHBondContact OD1-NE 3.11Å; N500-R521 VanDerWaalsContact OD1-NE 3.08Å; N500-R521 PolarHBondContact OD1-NH2 2.89Å; C501-R521 PolarHBondContact N-O 3.49Å; R521-T523 PolarHBondContact NE-OG1 3.44Å; R521-V529 HydrophobicContact CG-CG1 4.16Å; R521-V529 HydrophobicContact CG-CG2 4.11Å
522H89.9Confident83.6Confident8 Ų868 Ų684%0.03736%0.362CS..PPolyproline II helixtrans-90.2117.2164.2-64.2168.5000108.1C501 Y504 C512 G515 C518 Y520 V529 V530C501-H522 WeakPolarHBondContact CB-CD2 3.3Å; Y504-H522 WeakPolarHBondContact CB-CD2 3.25Å; Y504-H522 HydrophobicContact CD1-CB 3.58Å; Y504-H522 AromaticContact CD1-CG 4Å; Y504-H522 HydrophobicContact CD2-CB 3.77Å; Y504-H522 AromaticContact CD2-CD2 3.69Å; Y504-H522 AromaticContact CD2-CE1 3.87Å; Y504-H522 AromaticContact CD2-CG 3.38Å; Y504-H522 AromaticContact CD2-ND1 3.51Å; Y504-H522 AromaticContact CD2-NE2 3.97Å; Y504-H522 HydrophobicContact CE1-CB 3.83Å; Y504-H522 HydrophobicContact CE2-CB 3.99Å; Y504-H522 AromaticContact CE2-CG 3.96Å; Y504-H522 AromaticContact CE2-ND1 3.92Å; Y504-H522 HydrophobicContact CG-CB 3.56Å; Y504-H522 AromaticContact CG-CD2 3.46Å; Y504-H522 VanDerWaalsContact CG-CD2 3.46Å; Y504-H522 AromaticContact CG-CG 3.41Å; Y504-H522 VanDerWaalsContact CG-CG 3.41Å; C512-H522 WeakPolarHBondContact CB-CE1 3.41Å; C512-H522 VanDerWaalsContact CB-NE2 3.32Å; C512-H522 WeakPolarHBondContact CB-NE2 3.22Å; C512-H522 PolarHBondContact SG-NE2 3Å; C512-H522 VanDerWaalsContact SG-NE2 3.35Å; G515-H522 PolarHBondContact O-CE1 3.37Å; C518-H522 WeakPolarHBondContact CB-NE2 3.46Å; C518-H522 PolarHBondContact SG-NE2 3.15Å; Y520-H522 PolarHBondContact O-N 3.23Å; H522-V529 WeakPolarHBondContact O-CA 3.31Å; H522-V530 HydrophobicContact CB-CG2 3.86Å; H522-V530 WeakPolarHBondContact CB-O 3.46Å; H522-V530 PolarHBondContact O-N 2.84Å; H522-V530 VanDerWaalsContact O-N 3.09Å
523T87.1Confident83.6Confident37 Ų3771.2 Ų71.223%0.22738%0.379CS..BIsolated β-bridgetrans-121.6122.7-179.6-43.50000107.9N500 R521 R528N500-T523 PolarHBondContact OD1-OG1 2.79Å; R521-T523 PolarHBondContact NE-OG1 3.44Å; T523-R528 WeakPolarHBondContact CA-O 3.44Å
524D82.6Confident83.7Confident29 Ų2971.8 Ų71.816%0.15538%0.384CS..  trans-69.8160.6169.2-80.6-38.7000110.7Y504 R510 D526 G527 R528 V530Y504-D524 PolarHBondContact OH-OD1 3.18Å; R510-D524 WeakPolarHBondContact CD-OD1 3.3Å; R510-D524 IonicContact CZ-OD1 3.77Å; R510-D524 IonicContact NE-OD1 2.72Å; R510-D524 IonicContact NH1-OD1 3.67Å; R510-D524 PolarHBondContact NH1-OD1 2.68Å; D524-D526 PolarHBondContact O-N 3.24Å; D524-D526 VanDerWaalsContact O-N 3.1Å; D524-G527 WeakPolarHBondContact O-CA 3.4Å; D524-G527 PolarHBondContact O-N 2.96Å; D524-R528 PolarHBondContact N-O 2.92Å; D524-V530 WeakPolarHBondContact OD2-CG1 3.35Å
525P77.2Confident83.5Confident95 Ų9569.2 Ų69.262%0.61737%0.374SS*.THydrogen-bonded Turntrans-55.9-25.3174.5-29.940.3000114.3G527P525-G527 PolarHBondContact O-N 3.31Å
526D82.2Confident83.4Confident132 Ų13279.4 Ų79.471%0.70641%0.411SS*.THydrogen-bonded Turntrans-74.31.5173.3-57.9-30.2000113.1D524 R528D524-D526 PolarHBondContact O-N 3.24Å; D524-D526 VanDerWaalsContact O-N 3.1Å; D526-R528 VanDerWaalsContact C-N 3.26Å; D526-R528 HydrophobicContact CB-CG 4.42Å; D526-R528 PolarHBondContact O-N 3.47Å
527G78.3Confident83.3Confident49 Ų4977 Ų7751%0.50540%0.4SS..SBendtrans79.8-0.1-176.600000114.7D524 P525D524-G527 WeakPolarHBondContact O-CA 3.4Å; D524-G527 PolarHBondContact O-N 2.96Å; P525-G527 PolarHBondContact O-N 3.31Å
528R84.2Confident83.3Confident182 Ų18271 Ų7169%0.68737%0.372SS*.  trans-73.6133.7-179.3-66.5-176.9-179.8-173.20.9111.2T523 D524 D526T523-R528 WeakPolarHBondContact CA-O 3.44Å; D524-R528 PolarHBondContact N-O 2.92Å; D526-R528 VanDerWaalsContact C-N 3.26Å; D526-R528 HydrophobicContact CB-CG 4.42Å; D526-R528 PolarHBondContact O-N 3.47Å
529V83.9Confident83.1Confident99 Ų9977 Ų7760%0.639%0.392SS*.BIsolated β-bridgetrans-82.3125.3172.8-178.60000109R521 H522R521-V529 HydrophobicContact CG-CG1 4.16Å; R521-V529 HydrophobicContact CG-CG2 4.11Å; H522-V529 WeakPolarHBondContact O-CA 3.31Å
530V85.2Confident83Confident41 Ų4180.9 Ų80.925%0.24840%0.404CS..  trans-118.3135.5-175.8-76.20000111.8Y504 H522 D524Y504-V530 HydrophobicContact CE1-CG2 3.83Å; Y504-V530 HydrophobicContact CE2-CG2 4.3Å; Y504-V530 WeakPolarHBondContact OH-CG2 3.38Å; H522-V530 HydrophobicContact CB-CG2 3.86Å; H522-V530 WeakPolarHBondContact CB-O 3.46Å; H522-V530 PolarHBondContact O-N 2.84Å; H522-V530 VanDerWaalsContact O-N 3.09Å; D524-V530 WeakPolarHBondContact OD2-CG1 3.35Å
531V82.8Confident82.7Confident132 Ų13281.6 Ų81.680%0.841%0.406SS*.PPolyproline II helixtrans-85.5117.6171.2-176.10000107.2N516N516-V531 HydrophobicContact CB-CG1 3.88Å
532G78.4Confident82.1Confident21 Ų2179.5 Ų79.522%0.21640%0.401CS..PPolyproline II helixtrans-64.2171.5179.500000112.9N516N516-G532 VanDerWaalsContact CB-O 3.26Å; N516-G532 WeakPolarHBondContact CB-O 3.46Å
533D84.6Confident81.3Confident70 Ų7086.9 Ų86.937%0.37443%0.429SS..PPolyproline II helixtrans-74172.1170.9-72.5-70.3000112.2G515 N516 T537 V538 R541G515-D533 CarbonylContact C-O 3.54Å; G515-D533 WeakPolarHBondContact CA-O 3.43Å; N516-D533 PolarHBondContact N-O 3.24Å; D533-T537 HydrophobicContact CB-CG2 4.04Å; D533-V538 HydrophobicContact CB-CG2 4.09Å; D533-R541 IonicContact OD1-NH2 3.49Å; D533-R541 PolarHBondContact OD1-NH2 3.01Å; D533-R541 IonicContact OD2-CZ 3.1Å; D533-R541 IonicContact OD2-NH1 2.68Å; D533-R541 PolarHBondContact OD2-NH1 3.43Å; D533-R541 IonicContact OD2-NH2 2.69Å; D533-R541 PolarHBondContact OD2-NH2 3.46Å
534S84.1Confident80.6Confident42 Ų4288.5 Ų88.529%0.29444%0.436SS..PPolyproline II helixtrans-57.2145.1172.986.10000111.9N516 R536 T537 V538N516-S534 WeakPolarHBondContact OD1-CA 3.26Å; S534-R536 PolarHBondContact O-N 2.78Å; S534-T537 WeakPolarHBondContact O-CA 3.45Å; S534-T537 WeakPolarHBondContact O-CB 3.1Å; S534-T537 PolarHBondContact O-N 2.97Å; S534-T537 PolarHBondContact OG-N 3.24Å; S534-T537 VanDerWaalsContact OG-N 3.13Å; S534-T537 PolarHBondContact OG-OG1 3.24Å; S534-V538 PolarHBondContact O-N 2.92Å
535P79.9Confident79.8Confident14 Ų1489.5 Ų89.59%0.09145%0.445CS..Hα-helixtrans-51.2-35175.9-21.121000113.3F514 N516 Q517 R539F514-P535 WeakPolarHBondContact O-CG 3.37Å; N516-P535 WeakPolarHBondContact OD1-CD 3.48Å; Q517-P535 HydrophobicContact CB-CG 4.04Å; Q517-P535 HydrophobicContact CG-CG 3.76Å; P535-R539 WeakPolarHBondContact O-CB 3.3Å; P535-R539 VanDerWaalsContact O-CG 3.26Å; P535-R539 WeakPolarHBondContact O-CG 3.47Å; P535-R539 PolarHBondContact O-N 3.49Å
536R80.8Confident78.9Confident216 Ų21690.7 Ų90.782%0.81544%0.442SS*.Hα-helixtrans-65.4-42.8175.7-77.3-177.4170.8165.9-2.7112.1S534 R540S534-R536 PolarHBondContact O-N 2.78Å; R536-R540 WeakPolarHBondContact O-CB 3.41Å; R536-R540 PolarHBondContact O-N 3.15Å
537T84.3Confident77.4Confident35 Ų3588.5 Ų88.522%0.21543%0.43CS..Hα-helixtrans-64.4-45.2177.2-52.90000110.8D533 S534 R540 R541D533-T537 HydrophobicContact CB-CG2 4.04Å; S534-T537 WeakPolarHBondContact O-CA 3.45Å; S534-T537 WeakPolarHBondContact O-CB 3.1Å; S534-T537 PolarHBondContact O-N 2.97Å; S534-T537 PolarHBondContact OG-N 3.24Å; S534-T537 VanDerWaalsContact OG-N 3.13Å; S534-T537 PolarHBondContact OG-OG1 3.24Å; T537-R540 PolarHBondContact O-N 3.2Å; T537-R541 PolarHBondContact O-N 3.22Å
538V81.8Confident76.1Confident6 Ų696.6 Ų96.64%0.03645%0.445CS..Hα-helixtrans-61.5-51.7178-179.90000110.5E511 C512 D533 S534 R540 R541 M542E511-V538 HydrophobicContact CB-CG1 4.21Å; C512-V538 WeakPolarHBondContact O-CG1 3.3Å; D533-V538 HydrophobicContact CB-CG2 4.09Å; S534-V538 PolarHBondContact O-N 2.92Å; V538-R540 VanDerWaalsContact C-N 3.27Å; V538-R540 PolarHBondContact O-N 2.89Å; V538-R541 PolarHBondContact O-N 3.41Å; V538-M542 HydrophobicContact CG1-CE 4.14Å; V538-M542 HydrophobicContact CG1-CG 4.26Å; V538-M542 HydrophobicContact CG1-SD 4.12Å; V538-M542 PolarHBondContact O-N 3.35Å
539R79.4Confident74.3Confident149 Ų14997.8 Ų97.856%0.56245%0.45SS*.Hα-helixtrans-57-39.3177.3-73.1178.1-165.2173.83.8112.8P535 M542 R543P535-R539 WeakPolarHBondContact O-CB 3.3Å; P535-R539 VanDerWaalsContact O-CG 3.26Å; P535-R539 WeakPolarHBondContact O-CG 3.47Å; P535-R539 PolarHBondContact O-N 3.49Å; R539-M542 PolarHBondContact O-N 2.88Å; R539-R543 WeakPolarHBondContact O-CB 3.5Å; R539-R543 PolarHBondContact O-N 2.82Å
540R82.6Confident72.3Confident154 Ų15499 Ų9958%0.58145%0.449SS*.Hα-helixtrans-64.3-39.7175.9-173.4178.266.7-177.90.8111.9R536 T537 V538 N544R536-R540 WeakPolarHBondContact O-CB 3.41Å; R536-R540 PolarHBondContact O-N 3.15Å; T537-R540 PolarHBondContact O-N 3.2Å; V538-R540 VanDerWaalsContact C-N 3.27Å; V538-R540 PolarHBondContact O-N 2.89Å; R540-N544 VanDerWaalsContact O-CB 3.29Å; R540-N544 WeakPolarHBondContact O-CB 3.4Å; R540-N544 PolarHBondContact O-N 3.28Å; R540-N544 PolarHBondContact O-ND2 3.15Å; R540-N544 PolarHBondContact O-OD1 2.83Å
541R80.4Confident70.3Confident109 Ų109102.2 Ų102.241%0.41147%0.473SS..Hα-helixtrans-69.1-45.3175.6-72.1-172.1-157.1143.18.4111.9D533 T537 V538 R543 N544 S545D533-R541 IonicContact OD1-NH2 3.49Å; D533-R541 PolarHBondContact OD1-NH2 3.01Å; D533-R541 IonicContact OD2-CZ 3.1Å; D533-R541 IonicContact OD2-NH1 2.68Å; D533-R541 PolarHBondContact OD2-NH1 3.43Å; D533-R541 IonicContact OD2-NH2 2.69Å; D533-R541 PolarHBondContact OD2-NH2 3.46Å; T537-R541 PolarHBondContact O-N 3.22Å; V538-R541 PolarHBondContact O-N 3.41Å; R541-R543 VanDerWaalsContact C-N 3.32Å; R541-R543 PolarHBondContact O-N 3.36Å; R541-N544 CarbonylContact O-C 3.58Å; R541-N544 PolarHBondContact O-N 3.39Å; R541-N544 VanDerWaalsContact O-N 3.11Å; R541-S545 WeakPolarHBondContact O-CB 3.47Å; R541-S545 PolarHBondContact O-N 3.38Å; R541-S545 PolarHBondContact O-OG 2.91Å
542M74.5Confident68.3Low50 Ų50106.6 Ų106.625%0.24648%0.475CS..Hα-helixtrans-56.3-45.8174.7-73.5-175.9158.700111.6E511 V538 R539 S545 Q546E511-M542 HydrophobicContact CB-CE 3.54Å; E511-M542 VanDerWaalsContact O-CE 3.26Å; E511-M542 WeakPolarHBondContact O-CE 3.46Å; E511-M542 WeakPolarHBondContact OE2-CG 3.43Å; V538-M542 HydrophobicContact CG1-CE 4.14Å; V538-M542 HydrophobicContact CG1-CG 4.26Å; V538-M542 HydrophobicContact CG1-SD 4.12Å; V538-M542 PolarHBondContact O-N 3.35Å; R539-M542 PolarHBondContact O-N 2.88Å; M542-S545 PolarHBondContact O-N 2.96Å; M542-S545 PolarHBondContact O-OG 3.04Å; M542-Q546 WeakPolarHBondContact O-CG 3.35Å; M542-Q546 PolarHBondContact O-N 3.38Å; M542-Q546 VanDerWaalsContact O-N 3.09Å
543R73.7Confident66.1Low163 Ų163116 Ų11662%0.61550%0.504SS*.Hα-helixtrans-63.4-44175-165.1-178.877.6172.88.1111.7R539 R541 S545 Q546 L547R539-R543 WeakPolarHBondContact O-CB 3.5Å; R539-R543 PolarHBondContact O-N 2.82Å; R541-R543 VanDerWaalsContact C-N 3.32Å; R541-R543 PolarHBondContact O-N 3.36Å; R543-S545 VanDerWaalsContact C-N 3.35Å; R543-S545 PolarHBondContact O-N 3.21Å; R543-Q546 PolarHBondContact O-N 3.16Å; R543-L547 HydrophobicContact CG-CD1 4.19Å; R543-L547 WeakPolarHBondContact O-CB 3.48Å; R543-L547 VanDerWaalsContact O-CG 3.27Å; R543-L547 WeakPolarHBondContact O-CG 3.01Å; R543-L547 PolarHBondContact O-N 2.93Å
544N71.5Confident63.8Low71 Ų71118.3 Ų118.338%0.3852%0.523SS..Hα-helixtrans-69.8-29.4-179.6-71.3-7.3000113.1R540 R541 R548R540-N544 VanDerWaalsContact O-CB 3.29Å; R540-N544 WeakPolarHBondContact O-CB 3.4Å; R540-N544 PolarHBondContact O-N 3.28Å; R540-N544 PolarHBondContact O-ND2 3.15Å; R540-N544 PolarHBondContact O-OD1 2.83Å; R541-N544 CarbonylContact O-C 3.58Å; R541-N544 PolarHBondContact O-N 3.39Å; R541-N544 VanDerWaalsContact O-N 3.11Å; N544-R548 WeakPolarHBondContact O-CG 3.19Å; N544-R548 PolarHBondContact O-N 2.67Å
545S65.4Low61.3Low49 Ų49123.8 Ų123.834%0.34355%0.549SS..Hα-helixtrans-72.6-38.1174.872.50000111.1R541 M542 R543 R548 R549R541-S545 WeakPolarHBondContact O-CB 3.47Å; R541-S545 PolarHBondContact O-N 3.38Å; R541-S545 PolarHBondContact O-OG 2.91Å; M542-S545 PolarHBondContact O-N 2.96Å; M542-S545 PolarHBondContact O-OG 3.04Å; R543-S545 VanDerWaalsContact C-N 3.35Å; R543-S545 PolarHBondContact O-N 3.21Å; S545-R548 PolarHBondContact O-N 2.79Å; S545-R549 PolarHBondContact O-N 3.21Å
546Q58.9Low59Low120 Ų120128.8 Ų128.856%0.56158%0.579SS**Hα-helixtrans-63.5-45.7169.9-71.8177.6-6.300111.9M542 R543 R548 R549 H550M542-Q546 WeakPolarHBondContact O-CG 3.35Å; M542-Q546 PolarHBondContact O-N 3.38Å; M542-Q546 VanDerWaalsContact O-N 3.09Å; R543-Q546 PolarHBondContact O-N 3.16Å; Q546-R548 VanDerWaalsContact C-N 3.29Å; Q546-R548 PolarHBondContact O-N 3.04Å; Q546-R549 CarbonylContact O-C 3.57Å; Q546-R549 WeakPolarHBondContact O-CA 3.32Å; Q546-R549 WeakPolarHBondContact O-CB 3.43Å; Q546-R549 PolarHBondContact O-N 3.29Å; Q546-H550 PolarHBondContact O-CD2 3.37Å; Q546-H550 PolarHBondContact O-N 3.37Å
547L51.5Low56.7Low86 Ų86126.4 Ų126.445%0.4558%0.583SS.*Hα-helixtrans-62.3-33176.6-72.3167.6000113R543 R549 H550 S551R543-L547 HydrophobicContact CG-CD1 4.19Å; R543-L547 WeakPolarHBondContact O-CB 3.48Å; R543-L547 VanDerWaalsContact O-CG 3.27Å; R543-L547 WeakPolarHBondContact O-CG 3.01Å; R543-L547 PolarHBondContact O-N 2.93Å; L547-R549 VanDerWaalsContact C-N 3.34Å; L547-H550 PolarHBondContact O-N 3.05Å; L547-S551 PolarHBondContact O-N 3.25Å
548R49.5Very low54.2Low219 Ų219130.8 Ų130.883%0.82660%0.604SS**Hα-helixtrans-70.6-28.2172.8-77.4-179.1177-164.3-0.8113N544 S545 Q546N544-R548 WeakPolarHBondContact O-CG 3.19Å; N544-R548 PolarHBondContact O-N 2.67Å; S545-R548 PolarHBondContact O-N 2.79Å; Q546-R548 VanDerWaalsContact C-N 3.29Å; Q546-R548 PolarHBondContact O-N 3.04Å
549R47Very low52Low208 Ų208134.9 Ų134.979%0.78563%0.626SS**Hα-helixtrans-79.3-29.7171.7-82.4-178.6159.6-175.9-5.6112.6S545 Q546 L547S545-R549 PolarHBondContact O-N 3.21Å; Q546-R549 CarbonylContact O-C 3.57Å; Q546-R549 WeakPolarHBondContact O-CA 3.32Å; Q546-R549 WeakPolarHBondContact O-CB 3.43Å; Q546-R549 PolarHBondContact O-N 3.29Å; L547-R549 VanDerWaalsContact C-N 3.34Å
550H41.6Very low50Low124 Ų124132.7 Ų132.757%0.57463%0.631SS**  trans-96.713.7-175.7-77.5-60.7000116.4Q546 L547 R552 R553Q546-H550 PolarHBondContact O-CD2 3.37Å; Q546-H550 PolarHBondContact O-N 3.37Å; L547-H550 PolarHBondContact O-N 3.05Å; H550-R552 PolarHBondContact O-N 3.06Å; H550-R553 PolarHBondContact O-N 3.37Å
551S43.2Very low47.9Very low109 Ų109128.7 Ų128.776%0.76262%0.621SS**THydrogen-bonded Turntrans-63.512.4161.1-740000114.3L547L547-S551 PolarHBondContact O-N 3.25Å
552R40.5Very low46.1Very low223 Ų223126 Ų12684%0.84262%0.618SS**THydrogen-bonded Turntrans-141.663.2166.8-65.8-172.8178.6-171.7-0.3110.9H550H550-R552 PolarHBondContact O-N 3.06Å
553R32.4Very low44.2Very low218 Ų218128.9 Ų128.982%0.82363%0.63SS**SBendtrans165.7154.1148-92.5164.5-174.3-149.31.9111.3H550H550-R553 PolarHBondContact O-N 3.37Å
554P37.3Very low42.4Very low119 Ų119126.8 Ų126.877%0.77363%0.625SS**  trans-74.3155.1-169.2-7.825.4000113.3V556P554-V556 PolarHBondContact O-N 2.95Å
555D31Very low41Very low157 Ų157132.4 Ų132.484%0.8464%0.641SS**  trans-55.1118.1-172.1-73.4-50.2000113.8
556V32.7Very low39.5Very low119 Ų119133.5 Ų133.572%0.72165%0.646SS**  trans-112.8112.7152.9-169.80000105.6P554 L558P554-V556 PolarHBondContact O-N 2.95Å; V556-L558 VanDerWaalsContact C-N 3.26Å; V556-L558 PolarHBondContact O-N 3.37Å
557D31.5Very low38.4Very low167 Ų167132.1 Ų132.189%0.89364%0.64SS**  trans-71.580-175.3-139.7-3000109.3D559D557-D559 PolarHBondContact O-N 3.47Å
558L32.5Very low37.7Very low126 Ų126133.2 Ų133.266%0.6665%0.645SS**  trans-72.896.7172.5-89.7118.2000108.9V556 P560V556-L558 VanDerWaalsContact C-N 3.26Å; V556-L558 PolarHBondContact O-N 3.37Å; L558-P560 WeakPolarHBondContact O-CD 3.35Å
559D35.7Very low37.2Very low93 Ų93128.8 Ų128.850%0.49764%0.637SS.*  trans-46.6121.2169.5177.18.5000110.1D557 L561 S562D557-D559 PolarHBondContact O-N 3.47Å; D559-L561 PolarHBondContact O-N 3.19Å; D559-L561 PolarHBondContact OD1-N 3.13Å; D559-L561 VanDerWaalsContact OD1-N 3.07Å; D559-S562 WeakPolarHBondContact O-CB 3.35Å; D559-S562 PolarHBondContact O-N 3.07Å; D559-S562 PolarHBondContact O-OG 3.39Å
560P35.8Very low36.8Very low103 Ų103123.6 Ų123.667%0.66962%0.622SS**G310 helixtrans-59.6-10178.8-25.534.8000115L558 S562 F563L558-P560 WeakPolarHBondContact O-CD 3.35Å; P560-S562 VanDerWaalsContact C-N 3.25Å; P560-F563 PolarHBondContact O-N 3.04Å
561L39.9Very low36.3Very low69 Ų69123.5 Ų123.536%0.36162%0.622SS.*G310 helixtrans-73-17.3169.2-63.4177.6000113.4D559 F563 F564D559-L561 PolarHBondContact O-N 3.19Å; D559-L561 PolarHBondContact OD1-N 3.13Å; D559-L561 VanDerWaalsContact OD1-N 3.07Å; L561-F563 PolarHBondContact O-N 3.12Å; L561-F563 VanDerWaalsContact O-N 3.16Å; L561-F564 HydrophobicContact CD2-CD2 3.76Å; L561-F564 HydrophobicContact CD2-CE2 3.69Å; L561-F564 WeakPolarHBondContact O-CB 3.21Å; L561-F564 PolarHBondContact O-N 3.14Å
562S41.5Very low35.9Very low52 Ų52123.3 Ų123.336%0.36461%0.612SS.*G310 helixtrans-59.6-21.7170.362.90000113.2D559 P560 F564 R565D559-S562 WeakPolarHBondContact O-CB 3.35Å; D559-S562 PolarHBondContact O-N 3.07Å; D559-S562 PolarHBondContact O-OG 3.39Å; P560-S562 VanDerWaalsContact C-N 3.25Å; S562-F564 VanDerWaalsContact C-N 3.29Å; S562-F564 PolarHBondContact O-N 2.93Å; S562-R565 WeakPolarHBondContact O-CB 3.44Å; S562-R565 PolarHBondContact O-N 2.84Å; S562-R565 VanDerWaalsContact O-N 3.08Å
563F35.3Very low35.7Very low111 Ų111115.8 Ų115.849%0.48759%0.593SS.*G310 helixtrans-74-17.8175.2-152-91.8000113.2L508 P560 L561 R565 T566L508-F563 HydrophobicContact CD2-CZ 4.01Å; P560-F563 PolarHBondContact O-N 3.04Å; L561-F563 PolarHBondContact O-N 3.12Å; L561-F563 VanDerWaalsContact O-N 3.16Å; F563-R565 PolarHBondContact O-N 3Å; F563-T566 PolarHBondContact O-OG1 2.87Å
564F36.5Very low35.6Very low119 Ų119110.4 Ų110.452%0.52258%0.581SS.*G310 helixtrans-76-3.7168.8-67.9-79.4000112.3F514 L561 S562F514-F564 HydrophobicContact CZ-CE1 4.25Å; L561-F564 HydrophobicContact CD2-CD2 3.76Å; L561-F564 HydrophobicContact CD2-CE2 3.69Å; L561-F564 WeakPolarHBondContact O-CB 3.21Å; L561-F564 PolarHBondContact O-N 3.14Å; S562-F564 VanDerWaalsContact C-N 3.29Å; S562-F564 PolarHBondContact O-N 2.93Å
565R40.7Very low35.4Very low189 Ų189108.9 Ų108.971%0.71357%0.573SS**G310 helixtrans-89.8-12.9-175.8-145.9177.8-169.2-166.72114S562 F563 E567 L568S562-R565 WeakPolarHBondContact O-CB 3.44Å; S562-R565 PolarHBondContact O-N 2.84Å; S562-R565 VanDerWaalsContact O-N 3.08Å; F563-R565 PolarHBondContact O-N 3Å; R565-E567 PolarHBondContact O-N 2.98Å; R565-L568 WeakPolarHBondContact O-CB 3.34Å; R565-L568 PolarHBondContact O-N 3.14Å
566T34.4Very low35.5Very low73 Ų73107.9 Ų107.945%0.44857%0.567SS.*THydrogen-bonded Turntrans-68.91.1-177.940.70000115.1F563 L568 L569F563-T566 PolarHBondContact O-OG1 2.87Å; T566-L568 VanDerWaalsContact C-N 3.28Å; T566-L569 HydrophobicContact CG2-CD1 4.43Å
567E36.8Very low35.4Very low91 Ų91108.8 Ų108.843%0.42557%0.567SS.*Hα-helixtrans-73.4-22.6166-152168.6168.300111.9R450 R565 Q571R450-E567 IonicContact CZ-OE1 3.62Å; R450-E567 IonicContact CZ-OE2 2.89Å; R450-E567 VanDerWaalsContact NH1-CD 3.31Å; R450-E567 IonicContact NH1-OE1 3.68Å; R450-E567 PolarHBondContact NH1-OE1 3.47Å; R450-E567 IonicContact NH1-OE2 2.63Å; R450-E567 PolarHBondContact NH1-OE2 3.37Å; R450-E567 VanDerWaalsContact NH2-CD 3.28Å; R450-E567 IonicContact NH2-OE1 2.71Å; R450-E567 PolarHBondContact NH2-OE1 2.77Å; R450-E567 IonicContact NH2-OE2 2.67Å; R450-E567 PolarHBondContact NH2-OE2 2.73Å; R450-E567 VanDerWaalsContact NH2-OE2 3.11Å; R565-E567 PolarHBondContact O-N 2.98Å; E567-Q571 PolarHBondContact O-N 3.42Å
568L36.7Very low35.4Very low109 Ų109107.5 Ų107.557%0.57156%0.559SS**Hα-helixtrans-70.2-33.1176-149.393.2000112.4R565 T566 L572R565-L568 WeakPolarHBondContact O-CB 3.34Å; R565-L568 PolarHBondContact O-N 3.14Å; T566-L568 VanDerWaalsContact C-N 3.28Å; L568-L572 WeakPolarHBondContact O-CG 3.27Å; L568-L572 PolarHBondContact O-N 3.29Å
569L37.4Very low35.2Very low125 Ų125108.5 Ų108.565%0.65457%0.566SS**Hα-helixtrans-77.1-34.6-179.1-78.4165.6000112.6T566 S573T566-L569 HydrophobicContact CG2-CD1 4.43Å; L569-S573 WeakPolarHBondContact O-CB 3.35Å; L569-S573 PolarHBondContact O-N 3.22Å
570E39Very low34.8Very low100 Ų100107.4 Ų107.447%0.46758%0.576SS.*Hα-helixtrans-73.4-31.9174.9-88.3-179.9166.800112K502 S573 N574K502-E570 IonicContact NZ-OE1 2.91Å; K502-E570 IonicContact NZ-OE2 3.25Å; K502-E570 PolarHBondContact NZ-OE2 3.43Å; E570-S573 PolarHBondContact O-N 3.37Å; E570-N574 VanDerWaalsContact O-CB 3.29Å; E570-N574 WeakPolarHBondContact O-CB 3.5Å; E570-N574 PolarHBondContact O-N 3.48Å
571Q32.5Very low34.4Very low121 Ų121111.2 Ų111.257%0.56559%0.59SS**Hα-helixtrans-72.4-35.3175.9-76-168.5-4100112.9E567 S573 N574 S575E567-Q571 PolarHBondContact O-N 3.42Å; Q571-S573 VanDerWaalsContact C-N 3.32Å; Q571-N574 PolarHBondContact O-N 3.31Å; Q571-S575 VanDerWaalsContact O-CB 3.27Å; Q571-S575 WeakPolarHBondContact O-CB 3.13Å; Q571-S575 PolarHBondContact O-N 3.46Å; Q571-S575 PolarHBondContact O-OG 3.5Å
572L34.2Very low33.9Very low105 Ų105116.6 Ų116.655%0.5561%0.613SS.*Hα-helixtrans-69.7-30.4172.7-70.3169.6000112.3L568L568-L572 WeakPolarHBondContact O-CG 3.27Å; L568-L572 PolarHBondContact O-N 3.29Å
573S36.1Very low33.3Very low65 Ų65121.3 Ų121.346%0.45563%0.634SS.*Hα-helixtrans-70.9-42.6171.6167.40000112.4L569 E570 Q571L569-S573 WeakPolarHBondContact O-CB 3.35Å; L569-S573 PolarHBondContact O-N 3.22Å; E570-S573 PolarHBondContact O-N 3.37Å; Q571-S573 VanDerWaalsContact C-N 3.32Å
574N30.5Very low33.1Very low105 Ų105124.1 Ų124.156%0.56165%0.654SS**Hα-helixtrans-87.4-19.6-173.4-73.2-13.3000113.8E570 Q571 L576E570-N574 VanDerWaalsContact O-CB 3.29Å; E570-N574 WeakPolarHBondContact O-CB 3.5Å; E570-N574 PolarHBondContact O-N 3.48Å; Q571-N574 PolarHBondContact O-N 3.31Å; N574-L576 VanDerWaalsContact C-N 3.31Å
575S32.8Very low32.8Very low88 Ų88127.1 Ų127.162%0.61567%0.67SS**THydrogen-bonded Turntrans-79.4-14174.2740000113.5Q571Q571-S575 VanDerWaalsContact O-CB 3.27Å; Q571-S575 WeakPolarHBondContact O-CB 3.13Å; Q571-S575 PolarHBondContact O-N 3.46Å; Q571-S575 PolarHBondContact O-OG 3.5Å
576L32.9Very low32.5Very low135 Ų135126.6 Ų126.671%0.70768%0.675SS**THydrogen-bonded Turntrans-97.71.4178.3-92.7154000113.5N574N574-L576 VanDerWaalsContact C-N 3.31Å
577L31.5Very low32.5Very low138 Ų138129.5 Ų129.572%0.72369%0.689SS**  trans-115.561.2176.1-84.7163.5000110.4
578L29.7Very low32.5Very low140 Ų140128.4 Ų128.473%0.73370%0.702SS**SBendtrans-140.1100.5159.9-95.3161.6000108.8
579D29.7Very low32.4Very low148 Ų148130.8 Ų130.879%0.79171%0.709SS**  trans55.1110.8145.4-58.5-23.3000120.4
580G27.1Very low32.4Very low69 Ų69132.6 Ų132.671%0.71171%0.712SS**  75.175.1124.600000116.3
581L27.4Very low32.2Very low184 Ų184131.4 Ų131.496%0.96372%0.719SS**  trans-101.798.3147-68.9178.5000106.9
582E29.5Very low32.3Very low182 Ų182131.5 Ų131.585%0.8572%0.72SS**  trans-55.5132.3168.6-66.8173.7153.300109.3
583D28.3Very low32.3Very low150 Ų150132.1 Ų132.180%0.80272%0.723SS**  trans15.2104154.5-56.7-29.1000116.3
584D32.2Very low32.4Very low170 Ų170132 Ų13291%0.90972%0.719SS**  trans-163.4137.3130.4-87.7-32.6000109.8
585E30.3Very low32.6Very low182 Ų182130.2 Ų130.285%0.8572%0.715SS**  trans-67153-174.6-61.7173.6146.400112.4
586E32.9Very low32.8Very low178 Ų178130.9 Ų130.983%0.83271%0.711SS**  trans76110.3175.2-51-178.216400113.8
587D34.1Very low33Very low135 Ų135130.2 Ų130.272%0.72271%0.708SS**  -171.4131.853.9-94-37.1000111.9H589D587-H589 VanDerWaalsContact C-N 3.31Å; D587-H589 PolarHBondContact O-N 3.2Å
588G37.4Very low33.2Very low68 Ų68130.4 Ų130.470%0.70171%0.705SS**  53-912400000124.7
589H34.6Very low33.6Very low158 Ų158126.1 Ų126.173%0.73169%0.69SS**Hα-helixtrans-85.2-18.7-170.8-78.3-64.4000115.4D587D587-H589 VanDerWaalsContact C-N 3.31Å; D587-H589 PolarHBondContact O-N 3.2Å
590F37Very low33.8Very low163 Ų163124.6 Ų124.672%0.71568%0.681SS**Hα-helixtrans-74.1-32.5-178.6-159-100000113H592 L593 V594F590-H592 VanDerWaalsContact C-N 3.34Å; F590-H592 PolarHBondContact O-N 2.99Å; F590-L593 PolarHBondContact O-N 3.32Å; F590-V594 HydrophobicContact CD1-CG2 4.31Å; F590-V594 HydrophobicContact CE1-CG2 4.08Å; F590-V594 PolarHBondContact O-N 3.01Å
591A36.1Very low34.2Very low75 Ų75129.7 Ų129.762%0.6269%0.687SS**Hα-helixtrans-70.2-29.7-179.500000113S595A591-S595 WeakPolarHBondContact O-CB 3.44Å; A591-S595 PolarHBondContact O-N 2.99Å
592H33.7Very low34.5Very low124 Ų124127.2 Ų127.257%0.57467%0.674SS**Hα-helixtrans-76.6-30.9180-160.7-43.3000112.3F590 L596F590-H592 VanDerWaalsContact C-N 3.34Å; F590-H592 PolarHBondContact O-N 2.99Å; H592-L596 PolarHBondContact O-N 3.41Å
593L33.5Very low34.6Very low117 Ų117124.4 Ų124.461%0.61366%0.664SS**Hα-helixtrans-75.2-37.9-179.8-132.8109.1000111.9F590 L596 L597F590-L593 PolarHBondContact O-N 3.32Å; L593-L596 PolarHBondContact O-N 2.76Å; L593-L597 WeakPolarHBondContact O-CG 3.43Å; L593-L597 PolarHBondContact O-N 2.88Å
594V39.5Very low34.6Very low62 Ų62127 Ų12738%0.37667%0.669SS.*Hα-helixtrans-67.4-39.1174178.70000111F590 L596 L597 E598F590-V594 HydrophobicContact CD1-CG2 4.31Å; F590-V594 HydrophobicContact CE1-CG2 4.08Å; F590-V594 PolarHBondContact O-N 3.01Å; V594-L596 VanDerWaalsContact C-N 3.28Å; V594-L596 PolarHBondContact O-N 2.99Å; V594-L597 PolarHBondContact O-N 2.88Å; V594-L597 VanDerWaalsContact O-N 3.16Å; V594-E598 PolarHBondContact O-N 2.81Å
595S35.4Very low34.5Very low68 Ų68123.4 Ų123.448%0.47666%0.657SS.*Hα-helixtrans-61.8-33.1174.51670000113.4A591 A599A591-S595 WeakPolarHBondContact O-CB 3.44Å; A591-S595 PolarHBondContact O-N 2.99Å; S595-A599 PolarHBondContact O-N 3.15Å
596L36.8Very low34.5Very low102 Ų102118.8 Ų118.853%0.53464%0.644SS.*Hα-helixtrans-74.4-31.3176.4-81.6164.4000112.3H592 L593 V594 A599H592-L596 PolarHBondContact O-N 3.41Å; L593-L596 PolarHBondContact O-N 2.76Å; V594-L596 VanDerWaalsContact C-N 3.28Å; V594-L596 PolarHBondContact O-N 2.99Å; L596-A599 PolarHBondContact O-N 3.47Å
597L36.7Very low34.2Very low122 Ų122121.1 Ų121.164%0.63965%0.647SS**Hα-helixtrans-78.5-30178.4-67.7168.6000112.6L593 V594 A599L593-L597 WeakPolarHBondContact O-CG 3.43Å; L593-L597 PolarHBondContact O-N 2.88Å; V594-L597 PolarHBondContact O-N 2.88Å; V594-L597 VanDerWaalsContact O-N 3.16Å; L597-A599 VanDerWaalsContact C-N 3.31Å
598E36.1Very low34.1Very low142 Ų142126.2 Ų126.266%0.66468%0.675SS**Hα-helixtrans-75.5-19.5171.8-71.6-175.9162.600112.9V594V594-E598 PolarHBondContact O-N 2.81Å
599A36.5Very low33.9Very low50 Ų50129.2 Ų129.241%0.41367%0.673SS.*Hα-helixtrans-75.2-22.5177.900000113.5S595 L596 L597 E601 L602S595-A599 PolarHBondContact O-N 3.15Å; L596-A599 PolarHBondContact O-N 3.47Å; L597-A599 VanDerWaalsContact C-N 3.31Å; A599-E601 PolarHBondContact O-N 3.23Å; A599-L602 PolarHBondContact O-N 2.94Å
600D35.4Very low33.9Very low115 Ų115127.6 Ų127.662%0.61567%0.67SS**THydrogen-bonded Turntrans-79.4-13-177.7-103.3-10000113.9L602D600-L602 VanDerWaalsContact C-N 3.3Å; D600-L602 PolarHBondContact O-N 3.36Å
601E34.5Very low33.7Very low177 Ų177125.7 Ų125.783%0.82767%0.668SS**THydrogen-bonded Turntrans-76.3-14.3171.3-78.6-163.3158.600113.5A599A599-E601 PolarHBondContact O-N 3.23Å
602L34Very low33.6Very low131 Ų131128.6 Ų128.669%0.68667%0.671SS**SBendtrans-92.8-16.4-178.1-77.5169.1000114.6A599 D600 F604A599-L602 PolarHBondContact O-N 2.94Å; D600-L602 VanDerWaalsContact C-N 3.3Å; D600-L602 PolarHBondContact O-N 3.36Å; L602-F604 VanDerWaalsContact C-N 3.34Å; L602-F604 PolarHBondContact O-N 3.35Å
603L30.7Very low33.6Very low123 Ų123128.9 Ų128.964%0.64468%0.677SS**THydrogen-bonded Turntrans-83.6-1.1-174.8-89.6163.1000115.5
604F28.9Very low33.6Very low205 Ų205129.7 Ų129.790%0.89968%0.681SS**THydrogen-bonded Turntrans-112.616.5174.7-82.4-79.6000115L602L602-F604 VanDerWaalsContact C-N 3.34Å; L602-F604 PolarHBondContact O-N 3.35Å
605S31.2Very low33.1Very low95 Ų95134.6 Ų134.666%0.66470%0.703SS**SBendtrans-10810.2175.377.10000116.1
606S28.7Very low33Very low84 Ų84139.7 Ų139.759%0.58772%0.72SS**  trans-128.263.7176.471.90000112.9
607Y27Very low32.7Very low228 Ų228142.8 Ų142.889%0.89474%0.736SS**  trans-142.865.7156.3-90-78.9000108.8
608D32.3Very low32.3Very low242 Ų242144.7 Ų144.7100%1.29474%0.744SS**  trans-162.50139.2-102-19.4000108.9

Retrieved 608 of 608 residues in 554.1 ms (Link to these results)

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