A0A077YXN5_TRITR Loading...

PDZ and LIM domain containing protein

AlphaFold DB , UniProt , Accession A0A077YXN5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 716 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
1M34Very low69.1Low211 Ų21191.3 Ų91.3100%1.03949%0.486SS*.  0115.90-65.8173178.700106.2
2A34.5Very low70.6Confident95 Ų9587.1 Ų87.179%0.78546%0.458SS*.  trans-80.1120.617600000108.2E4A2-E4 PolarHBondContact O-N 2.77Å
3T54.6Low71.4Confident64 Ų6488.8 Ų88.839%0.39348%0.482SS..  trans-73.8108.6170.3-180000107.2M5 C87 L89T3-M5 PolarHBondContact O-N 2.89Å; T3-M5 VanDerWaalsContact O-N 3.16Å; T3-C87 HydrophobicContact CG2-CB 3.78Å; T3-L89 HydrophobicContact CG2-CD2 3.75Å; T3-L89 HydrophobicContact CG2-CG 3.96Å
4E60Low71.9Confident121 Ų12187.7 Ų87.757%0.56548%0.475SS*.EExtended strand (participates in β ladder)trans-63.9118.3174.6-71.1-170.7150.800108.8A2 C87 M88A2-E4 PolarHBondContact O-N 2.77Å; E4-C87 WeakPolarHBondContact O-CA 3.45Å; E4-M88 PolarHBondContact O-N 3.28Å
5M68.7Low72.4Confident133 Ų13387.3 Ų87.366%0.65548%0.479SS*.EExtended strand (participates in β ladder)trans-82.8126.4170.6-66.7-171.5-169.300108.7T3 T86T3-M5 PolarHBondContact O-N 2.89Å; T3-M5 VanDerWaalsContact O-N 3.16Å; M5-T86 CarbonylContact C-O 3.57Å; M5-T86 VanDerWaalsContact CA-O 3.3Å; M5-T86 WeakPolarHBondContact CA-O 3.2Å
6I76.7Confident72.7Confident51 Ų5187.8 Ų87.826%0.26249%0.49SS..EExtended strand (participates in β ladder)trans-108.2123177.3-55.7-180000107.8V8 T86 M88I6-V8 HydrophobicContact CG2-CG2 3.99Å; I6-V8 PolarHBondContact O-N 3.42Å; I6-T86 PolarHBondContact N-O 3.5Å; I6-T86 PolarHBondContact O-N 3.11Å; I6-T86 PolarHBondContact O-OG1 2.87Å; I6-M88 HydrophobicContact CD1-CE 4.06Å; I6-M88 HydrophobicContact CD1-CG 3.75Å; I6-M88 HydrophobicContact CD1-SD 4.06Å
7T84.1Confident73.1Confident65 Ų6586.5 Ų86.540%0.39948%0.482SS..EExtended strand (participates in β ladder)trans-88.9103.7172.5-50.50000109.1R9 E83 F85T7-R9 HydrophobicContact CG2-CG 4.28Å; T7-E83 HydrophobicContact CG2-CG 3.81Å; T7-E83 WeakPolarHBondContact CG2-OE1 3.16Å; T7-F85 HydrophobicContact CG2-CD1 4.41Å; T7-F85 HydrophobicContact CG2-CE1 4Å; T7-F85 HydrophobicContact CG2-CE2 4.22Å; T7-F85 HydrophobicContact CG2-CZ 3.88Å; T7-F85 VanDerWaalsContact OG1-CE1 3.27Å; T7-F85 WeakPolarHBondContact OG1-CE1 3.37Å
8V84.5Confident73.7Confident0 Ų088.7 Ų88.70%049%0.491CS..EExtended strand (participates in β ladder)trans-91.4114.3177176.40000108.6I6 M10 A47 L49 L84I6-V8 HydrophobicContact CG2-CG2 3.99Å; I6-V8 PolarHBondContact O-N 3.42Å; V8-M10 HydrophobicContact CG1-CE 4.49Å; V8-M10 HydrophobicContact CG1-CG 4.26Å; V8-A47 HydrophobicContact CG1-CB 3.6Å; V8-L49 HydrophobicContact CB-CD1 4.36Å; V8-L49 HydrophobicContact CG1-CB 4.19Å; V8-L49 HydrophobicContact CG1-CD1 4.19Å; V8-L49 HydrophobicContact CG2-CD1 4.01Å; V8-L84 HydrophobicContact CB-CB 4.32Å; V8-L84 PolarHBondContact N-O 3.15Å; V8-L84 PolarHBondContact O-N 3.22Å
9R87Confident74.5Confident182 Ų18285.1 Ų85.169%0.68747%0.469SS*.EExtended strand (participates in β ladder)trans-109.8124.1176.2-70-179.9174-179.3-4.4110.1T7 A47 E83T7-R9 HydrophobicContact CG2-CG 4.28Å; R9-A47 WeakPolarHBondContact O-CB 3.49Å; R9-E83 HydrophobicContact CG-CB 4.46Å; R9-E83 HydrophobicContact CG-CG 4.1Å; R9-E83 IonicContact CZ-OE1 2.8Å; R9-E83 IonicContact NE-OE1 3.83Å; R9-E83 PolarHBondContact NE-OE1 2.95Å; R9-E83 IonicContact NH2-OE1 3.55Å; R9-E83 PolarHBondContact NH2-OE1 2.61Å
10M88.6Confident75.2Confident7 Ų781.3 Ų81.33%0.03445%0.45CS..EExtended strand (participates in β ladder)trans-122.7129.8177.9-63.5171.3-72.300109.4V8 W19 F21 A44 A47 D81 V82 L84V8-M10 HydrophobicContact CG1-CE 4.49Å; V8-M10 HydrophobicContact CG1-CG 4.26Å; M10-W19 HydrophobicContact CB-CE3 3.64Å; M10-W19 HydrophobicContact CB-CH2 4.36Å; M10-W19 HydrophobicContact CB-CZ3 3.45Å; M10-W19 VanDerWaalsContact CB-CZ3 3.45Å; M10-W19 HydrophobicContact CG-CE3 4.47Å; M10-W19 WeakPolarHBondContact O-CH2 3.36Å; M10-W19 WeakPolarHBondContact O-CZ3 3.44Å; M10-W19 HydrophobicContact SD-CB 4.47Å; M10-W19 HydrophobicContact SD-CE3 4.18Å; M10-F21 HydrophobicContact CE-CD1 4.46Å; M10-F21 HydrophobicContact CE-CE1 3.78Å; M10-F21 HydrophobicContact CE-CZ 4.44Å; M10-F21 HydrophobicContact SD-CD1 4.44Å; M10-F21 HydrophobicContact SD-CE1 4.26Å; M10-A44 VanDerWaalsContact SD-CA 3.56Å; M10-A44 HydrophobicContact SD-CB 3.93Å; M10-A47 HydrophobicContact CG-CB 3.45Å; M10-A47 VanDerWaalsContact CG-CB 3.45Å; M10-D81 WeakPolarHBondContact O-CA 3.44Å; M10-V82 HydrophobicContact CE-CB 4.11Å; M10-V82 HydrophobicContact CE-CG1 3.53Å; M10-V82 PolarHBondContact N-O 2.78Å; M10-V82 PolarHBondContact O-N 2.83Å; M10-L84 HydrophobicContact CE-CD1 3.71Å; M10-L84 HydrophobicContact CE-CG 4.12Å
11S87.7Confident76Confident75 Ų7579.1 Ų79.152%0.52444%0.436SS..EExtended strand (participates in β ladder)trans-121.7148.8171.961.10000111L43 N80 D81S11-L43 WeakPolarHBondContact O-CD2 3.2Å; S11-N80 CarbonylContact C-O 3.53Å; S11-N80 VanDerWaalsContact CA-O 3.3Å; S11-N80 WeakPolarHBondContact CA-O 3.47Å; S11-D81 WeakPolarHBondContact CB-OD1 3.21Å
12R86.4Confident78.7Confident41 Ų4177.5 Ų77.516%0.15542%0.418CS..  trans-137.3142177.260.9-175.7177.4156.67.5111.3D14 P15 I17 W19 L43 A79 N80R12-D14 VanDerWaalsContact C-N 3.33Å; R12-P15 PolarHBondContact NH1-O 2.88Å; R12-I17 HydrophobicContact CB-CB 4.36Å; R12-I17 WeakPolarHBondContact CD-O 3.48Å; R12-I17 PolarHBondContact NH1-O 3.05Å; R12-W19 HydrophobicContact CB-CH2 4.4Å; R12-W19 HydrophobicContact CB-CZ3 4.18Å; R12-W19 HydrophobicContact CG-CH2 3.72Å; R12-W19 HydrophobicContact CG-CZ2 4.2Å; R12-W19 HydrophobicContact CG-CZ3 3.96Å; R12-L43 HydrophobicContact CB-CD1 3.72Å; R12-A79 VanDerWaalsContact CZ-O 3.24Å; R12-A79 PolarHBondContact NE-O 3.28Å; R12-A79 PolarHBondContact NH2-O 3.03Å; R12-N80 HydrophobicContact CG-CB 4.38Å; R12-N80 PolarHBondContact N-O 3.13Å; R12-N80 WeakPolarHBondContact O-CB 3.4Å
13S81.4Confident81.4Confident109 Ų10973.8 Ų73.876%0.76239%0.385SS*.SBendtrans-74.8-22.7179.455.50000113.7I17S13-I17 WeakPolarHBondContact OG-CD1 3.28Å
14D78.5Confident83.1Confident74 Ų7476.2 Ų76.240%0.39639%0.392SS..SBendtrans-146.2138.3-175.2-172.2-76.8000111.1R12 S16 I17R12-D14 VanDerWaalsContact C-N 3.33Å; D14-S16 PolarHBondContact O-N 2.97Å; D14-S16 WeakPolarHBondContact OD1-CB 3.45Å; D14-S16 PolarHBondContact OD1-N 3.19Å; D14-S16 PolarHBondContact OD1-OG 3.43Å; D14-I17 HydrophobicContact CB-CD1 4.28Å; D14-I17 HydrophobicContact CB-CG1 4.39Å; D14-I17 WeakPolarHBondContact O-CB 3.47Å; D14-I17 PolarHBondContact O-N 3.37Å; D14-I17 VanDerWaalsContact O-N 3.11Å
15P79.1Confident84.5Confident82 Ų8270.6 Ų70.653%0.53237%0.366SS..THydrogen-bonded Turntrans-61.7-17.6179.2-25.134.9000116.2R12 I17R12-P15 PolarHBondContact NH1-O 2.88Å; P15-I17 VanDerWaalsContact C-N 3.29Å
16S77.2Confident85.3Confident94 Ų9464.3 Ų64.366%0.65734%0.336SS*.THydrogen-bonded Turntrans-71.3-21.717463.80000113.3D14 I18D14-S16 PolarHBondContact O-N 2.97Å; D14-S16 WeakPolarHBondContact OD1-CB 3.45Å; D14-S16 PolarHBondContact OD1-N 3.19Å; D14-S16 PolarHBondContact OD1-OG 3.43Å; S16-I18 PolarHBondContact O-N 3.28Å
17I79.4Confident85.7Confident67 Ų6767.1 Ų67.134%0.34435%0.346SS..SBendtrans-75.7111178-57.3171.8000108.7R12 S13 D14 P15 L43R12-I17 HydrophobicContact CB-CB 4.36Å; R12-I17 WeakPolarHBondContact CD-O 3.48Å; R12-I17 PolarHBondContact NH1-O 3.05Å; S13-I17 WeakPolarHBondContact OG-CD1 3.28Å; D14-I17 HydrophobicContact CB-CD1 4.28Å; D14-I17 HydrophobicContact CB-CG1 4.39Å; D14-I17 WeakPolarHBondContact O-CB 3.47Å; D14-I17 PolarHBondContact O-N 3.37Å; D14-I17 VanDerWaalsContact O-N 3.11Å; P15-I17 VanDerWaalsContact C-N 3.29Å; I17-L43 HydrophobicContact CG2-CD1 3.77Å
18I85.1Confident85.9Confident125 Ų12567.7 Ų67.764%0.64134%0.344SS*.  trans-67.5144.5177.262.2171.7000111.7S16 G20S16-I18 PolarHBondContact O-N 3.28Å; I18-G20 VanDerWaalsContact C-N 3.29Å; I18-G20 PolarHBondContact O-N 3.23Å
19W87.8Confident85.9Confident21 Ų2173.7 Ų73.78%0.0837%0.371CS..  trans-62.5-37.2174.1-59.6120.8000112.5M10 R12 F21 S42 L43 A44 N80 V82M10-W19 HydrophobicContact CB-CE3 3.64Å; M10-W19 HydrophobicContact CB-CH2 4.36Å; M10-W19 HydrophobicContact CB-CZ3 3.45Å; M10-W19 VanDerWaalsContact CB-CZ3 3.45Å; M10-W19 HydrophobicContact CG-CE3 4.47Å; M10-W19 WeakPolarHBondContact O-CH2 3.36Å; M10-W19 WeakPolarHBondContact O-CZ3 3.44Å; M10-W19 HydrophobicContact SD-CB 4.47Å; M10-W19 HydrophobicContact SD-CE3 4.18Å; R12-W19 HydrophobicContact CB-CH2 4.4Å; R12-W19 HydrophobicContact CB-CZ3 4.18Å; R12-W19 HydrophobicContact CG-CH2 3.72Å; R12-W19 HydrophobicContact CG-CZ2 4.2Å; R12-W19 HydrophobicContact CG-CZ3 3.96Å; W19-F21 HydrophobicContact CB-CD1 3.71Å; W19-F21 HydrophobicContact CB-CE1 3.59Å; W19-F21 HydrophobicContact CG-CE1 4.14Å; W19-S42 WeakPolarHBondContact O-CB 3.18Å; W19-L43 HydrophobicContact CE3-CB 4.33Å; W19-L43 HydrophobicContact CE3-CD1 3.91Å; W19-L43 HydrophobicContact CZ3-CD1 4.11Å; W19-L43 PolarHBondContact O-N 3.48Å; W19-A44 WeakPolarHBondContact O-CB 3.19Å; W19-A44 PolarHBondContact O-N 2.78Å; W19-N80 WeakPolarHBondContact CH2-O 3.28Å; W19-V82 HydrophobicContact CH2-CB 4.1Å; W19-V82 HydrophobicContact CH2-CG2 4.03Å; W19-V82 HydrophobicContact CZ2-CB 3.93Å; W19-V82 HydrophobicContact CZ2-CG2 3.38Å
20G88.8Confident85.7Confident8 Ų873.9 Ų73.98%0.08238%0.379CS..  trans82.838.8175.500000115.1I18 V39 S42I18-G20 VanDerWaalsContact C-N 3.29Å; I18-G20 PolarHBondContact O-N 3.23Å; G20-V39 WeakPolarHBondContact O-CB 3.22Å; G20-V39 PolarHBondContact O-N 2.91Å; G20-S42 PolarHBondContact O-OG 3.02Å
21F92Very high85.4Confident36 Ų3676 Ų7616%0.15839%0.394CS..EExtended strand (participates in β ladder)trans-136162.9167.469.7-84000111.1M10 W19 I35 K37 V38 A44 L49 I75 L84M10-F21 HydrophobicContact CE-CD1 4.46Å; M10-F21 HydrophobicContact CE-CE1 3.78Å; M10-F21 HydrophobicContact CE-CZ 4.44Å; M10-F21 HydrophobicContact SD-CD1 4.44Å; M10-F21 HydrophobicContact SD-CE1 4.26Å; W19-F21 HydrophobicContact CB-CD1 3.71Å; W19-F21 HydrophobicContact CB-CE1 3.59Å; W19-F21 HydrophobicContact CG-CE1 4.14Å; F21-I35 HydrophobicContact CB-CG2 4.4Å; F21-I35 HydrophobicContact CD2-CD1 3.8Å; F21-I35 HydrophobicContact CE2-CD1 4.07Å; F21-K37 CarbonylContact C-O 3.53Å; F21-K37 VanDerWaalsContact CA-O 3.24Å; F21-K37 WeakPolarHBondContact CA-O 3.49Å; F21-V38 HydrophobicContact CB-CG2 4.37Å; F21-A44 HydrophobicContact CB-CB 3.88Å; F21-A44 HydrophobicContact CD1-CB 3.84Å; F21-A44 HydrophobicContact CG-CB 4.28Å; F21-L49 HydrophobicContact CB-CD2 3.67Å; F21-L49 HydrophobicContact CD1-CD2 3.92Å; F21-L49 HydrophobicContact CD2-CD2 3.9Å; F21-L49 HydrophobicContact CE2-CD2 4.5Å; F21-L49 HydrophobicContact CG-CD2 3.56Å; F21-I75 HydrophobicContact CE2-CD1 4.08Å; F21-I75 HydrophobicContact CZ-CD1 3.9Å; F21-I75 HydrophobicContact CZ-CG2 4.32Å; F21-L84 HydrophobicContact CE1-CD1 4.41Å; F21-L84 HydrophobicContact CE2-CD1 4.34Å; F21-L84 HydrophobicContact CZ-CD1 3.93Å
22R90Very high85.3Confident178 Ų17875.9 Ų75.967%0.67239%0.392SS*.EExtended strand (participates in β ladder)trans-122.2120.6176.3-170.3-174.8-168.1-1804.6110.6S36 K37R22-S36 WeakPolarHBondContact CB-OG 3.48Å; R22-S36 WeakPolarHBondContact CG-OG 3.21Å; R22-S36 PolarHBondContact O-N 2.82Å; R22-S36 PolarHBondContact O-OG 3.41Å; R22-K37 HydrophobicContact CB-CB 4Å; R22-K37 PolarHBondContact N-O 3.08Å; R22-K37 PolarHBondContact O-N 3.31Å
23L91.9Very high85.4Confident16 Ų1674.2 Ų74.28%0.08439%0.386CS..EExtended strand (participates in β ladder)trans-78.8149.4172.8-160.962.8000110.8L33 T34 I35 V55 H68 A71 I75L23-L33 HydrophobicContact CD1-CB 4.35Å; L23-L33 HydrophobicContact CD1-CD2 4.35Å; L23-L33 HydrophobicContact CD2-CD2 3.83Å; L23-L33 HydrophobicContact CG-CD2 3.89Å; L23-T34 CarbonylContact C-O 3.47Å; L23-I35 HydrophobicContact CD1-CD1 4.07Å; L23-V55 HydrophobicContact CD1-CG2 3.8Å; L23-H68 PolarHBondContact O-CE1 3.3Å; L23-A71 HydrophobicContact CD2-CB 3.65Å; L23-I75 HydrophobicContact CD2-CD1 4.04Å
24Q89.9Confident85.8Confident115 Ų11570.1 Ų70.154%0.53736%0.357SS..EExtended strand (participates in β ladder)trans-142.5160.7172.1177.5170.7-11.500109.5L33 T34 S36Q24-L33 CarbonylContact O-C 3.49Å; Q24-L33 WeakPolarHBondContact O-CA 3.37Å; Q24-T34 PolarHBondContact N-O 2.8Å; Q24-T34 PolarHBondContact O-N 3.47Å; Q24-S36 VanDerWaalsContact OE1-CB 3.28Å
25G89Confident86.3Confident3 Ų366.7 Ų66.73%0.03134%0.338CS..EExtended strand (participates in β ladder)trans81.6-169.5-175.600000112L33 H68G25-L33 VanDerWaalsContact O-CD2 3.25Å; G25-L33 WeakPolarHBondContact O-CD2 3.27Å; G25-H68 WeakPolarHBondContact O-CB 3.42Å; G25-H68 PolarHBondContact O-ND1 2.54Å
26G86.5Confident86.8Confident2 Ų264.6 Ų64.62%0.02133%0.326CS..EExtended strand (participates in β ladder)trans133.4157.2-167.100000110.5E28 F29 H30 S31G26-E28 WeakPolarHBondContact CA-OE2 3.39Å; G26-E28 PolarHBondContact O-N 3.06Å; G26-F29 PolarHBondContact O-N 3.26Å; G26-H30 PolarHBondContact O-N 3.25Å; G26-S31 CarbonylContact C-O 3.53Å; G26-S31 PolarHBondContact N-O 3.04Å; G26-S31 VanDerWaalsContact O-O 3.07Å
27K85.9Confident87.2Confident110 Ų11066.1 Ų66.148%0.47832%0.32SS..G310 helixtrans-55.3-34.8-177.2179.8171.7174.9172.70113.7F29 H30 Q65 M66K27-F29 VanDerWaalsContact C-N 3.3Å; K27-F29 PolarHBondContact O-N 3.36Å; K27-H30 PolarHBondContact O-N 2.89Å; K27-Q65 VanDerWaalsContact CD-O 3.25Å; K27-Q65 WeakPolarHBondContact CD-O 3.44Å; K27-M66 WeakPolarHBondContact CB-O 3.28Å; K27-M66 PolarHBondContact N-O 2.78Å
28E87Confident87.6Confident76 Ų7663.5 Ų63.536%0.35531%0.308SS..G310 helixtrans-72.2-21.1177.875-82.8-128.700113.7G26 Q67 H68G26-E28 WeakPolarHBondContact CA-OE2 3.39Å; G26-E28 PolarHBondContact O-N 3.06Å; E28-Q67 WeakPolarHBondContact OE2-CA 3.22Å; E28-H68 VanDerWaalsContact CD-N 3.27Å; E28-H68 WeakPolarHBondContact OE1-CA 3.49Å; E28-H68 WeakPolarHBondContact OE1-CB 3.31Å; E28-H68 PolarHBondContact OE1-N 2.66Å; E28-H68 PolarHBondContact OE2-N 2.9Å
29F85.3Confident87.6Confident126 Ų12660.8 Ų60.855%0.55330%0.296SS*.G310 helixtrans-94.22.4176.4-64.6-73.7000112.9G26 K27 S31 H68G26-F29 PolarHBondContact O-N 3.26Å; K27-F29 VanDerWaalsContact C-N 3.3Å; K27-F29 PolarHBondContact O-N 3.36Å; F29-S31 PolarHBondContact O-N 3.4Å; F29-S31 VanDerWaalsContact O-N 3.09Å; F29-H68 HydrophobicContact CD2-CB 4.11Å; F29-H68 HydrophobicContact CE2-CB 3.67Å
30H82.5Confident87.3Confident187 Ų18764.7 Ų64.787%0.86633%0.325SS*.THydrogen-bonded Turntrans49.431.2-171.6-59.3-67.7000113.5G26 K27G26-H30 PolarHBondContact O-N 3.25Å; K27-H30 PolarHBondContact O-N 2.89Å
31S82.5Confident86.8Confident50 Ų5065.7 Ų65.735%0.3534%0.335SS..EExtended strand (participates in β ladder)trans-133.7137-174.7-179.60000109.2G26 F29G26-S31 CarbonylContact C-O 3.53Å; G26-S31 PolarHBondContact N-O 3.04Å; G26-S31 VanDerWaalsContact O-O 3.07Å; F29-S31 PolarHBondContact O-N 3.4Å; F29-S31 VanDerWaalsContact O-N 3.09Å
32P84.6Confident86.6Confident74 Ų7464.6 Ų64.648%0.48133%0.332SS..EExtended strand (participates in β ladder)trans-61.7154.1175.227.3-34.3000111.1T34 Y54P32-T34 PolarHBondContact O-N 3.28Å; P32-Y54 HydrophobicContact CB-CD1 4.03Å; P32-Y54 HydrophobicContact CB-CE1 4.25Å; P32-Y54 HydrophobicContact CG-CD1 3.87Å; P32-Y54 HydrophobicContact CG-CE1 3.57Å
33L88.9Confident86.5Confident5 Ų557.5 Ų57.53%0.02631%0.307CS..EExtended strand (participates in β ladder)trans-71.7119.7178.2-75.2158.2000109.9L23 Q24 G25 V55 V63 M66 A71L23-L33 HydrophobicContact CD1-CB 4.35Å; L23-L33 HydrophobicContact CD1-CD2 4.35Å; L23-L33 HydrophobicContact CD2-CD2 3.83Å; L23-L33 HydrophobicContact CG-CD2 3.89Å; Q24-L33 CarbonylContact O-C 3.49Å; Q24-L33 WeakPolarHBondContact O-CA 3.37Å; G25-L33 VanDerWaalsContact O-CD2 3.25Å; G25-L33 WeakPolarHBondContact O-CD2 3.27Å; L33-V55 HydrophobicContact CB-CB 4.25Å; L33-V55 PolarHBondContact O-N 3.19Å; L33-V63 HydrophobicContact CB-CG2 4.24Å; L33-V63 HydrophobicContact CD1-CB 3.67Å; L33-V63 HydrophobicContact CD1-CG1 4.49Å; L33-V63 HydrophobicContact CD1-CG2 3.81Å; L33-M66 HydrophobicContact CD1-CB 4.36Å; L33-A71 HydrophobicContact CD1-CB 3.76Å; L33-A71 HydrophobicContact CD2-CB 4.01Å
34T89.5Confident86.3Confident24 Ų2456.7 Ų56.715%0.14730%0.303CS..EExtended strand (participates in β ladder)trans-131.3151.8-174.552.40000111.9L23 Q24 P32 S36 D53 Y54L23-T34 CarbonylContact C-O 3.47Å; Q24-T34 PolarHBondContact N-O 2.8Å; Q24-T34 PolarHBondContact O-N 3.47Å; P32-T34 PolarHBondContact O-N 3.28Å; T34-S36 PolarHBondContact O-N 3.25Å; T34-D53 CarbonylContact C-O 3.46Å; T34-D53 VanDerWaalsContact CA-O 3.3Å; T34-D53 WeakPolarHBondContact CA-O 3.32Å; T34-Y54 HydrophobicContact CG2-CD1 3.71Å; T34-Y54 HydrophobicContact CG2-CD2 4.42Å; T34-Y54 HydrophobicContact CG2-CE1 3.79Å; T34-Y54 HydrophobicContact CG2-CE2 4.48Å; T34-Y54 HydrophobicContact CG2-CG 4.05Å
35I88.8Confident86.1Confident1 Ų155.8 Ų55.81%0.00530%0.299CS..EExtended strand (participates in β ladder)trans-81.2103.2173.7-53.3-53.4000109F21 L23 V38 L49 V50 G52 D53 V55F21-I35 HydrophobicContact CB-CG2 4.4Å; F21-I35 HydrophobicContact CD2-CD1 3.8Å; F21-I35 HydrophobicContact CE2-CD1 4.07Å; L23-I35 HydrophobicContact CD1-CD1 4.07Å; I35-V38 HydrophobicContact CG2-CG2 3.52Å; I35-L49 HydrophobicContact CD1-CD1 4.24Å; I35-L49 HydrophobicContact CD1-CD2 3.89Å; I35-L49 HydrophobicContact CD1-CG 4.35Å; I35-L49 HydrophobicContact CG1-CD1 3.94Å; I35-L49 HydrophobicContact CG1-CD2 4.03Å; I35-L49 HydrophobicContact CG1-CG 3.98Å; I35-L49 HydrophobicContact CG2-CD2 4.09Å; I35-L49 HydrophobicContact CG2-CG 4.27Å; I35-V50 WeakPolarHBondContact CB-O 3.16Å; I35-G52 PolarHBondContact O-N 3.27Å; I35-D53 HydrophobicContact CB-CB 4.31Å; I35-D53 HydrophobicContact CG1-CB 3.88Å; I35-D53 PolarHBondContact N-O 2.86Å; I35-V55 HydrophobicContact CD1-CG2 3.64Å; I35-V55 HydrophobicContact CG1-CG2 4.23Å
36S89.6Confident85.8Confident39 Ų3963 Ų6327%0.27333%0.325SS..EExtended strand (participates in β ladder)trans-78.8-28.1-179.262.80000114.2R22 Q24 T34R22-S36 WeakPolarHBondContact CB-OG 3.48Å; R22-S36 WeakPolarHBondContact CG-OG 3.21Å; R22-S36 PolarHBondContact O-N 2.82Å; R22-S36 PolarHBondContact O-OG 3.41Å; Q24-S36 VanDerWaalsContact OE1-CB 3.28Å; T34-S36 PolarHBondContact O-N 3.25Å
37K86Confident85.6Confident125 Ų12564.4 Ų64.454%0.54334%0.336SS..EExtended strand (participates in β ladder)trans-154.9143.3-179.5-168.3159-169.4152.30111.6F21 R22 E51F21-K37 CarbonylContact C-O 3.53Å; F21-K37 VanDerWaalsContact CA-O 3.24Å; F21-K37 WeakPolarHBondContact CA-O 3.49Å; R22-K37 HydrophobicContact CB-CB 4Å; R22-K37 PolarHBondContact N-O 3.08Å; R22-K37 PolarHBondContact O-N 3.31Å; K37-E51 VanDerWaalsContact CA-OE1 3.26Å; K37-E51 WeakPolarHBondContact CA-OE1 3.2Å; K37-E51 WeakPolarHBondContact CG-OE1 3.14Å
38V87.3Confident85.4Confident13 Ų1361 Ų618%0.07933%0.332CS..EExtended strand (participates in β ladder)trans-125133.5170-177.90000108.4F21 I35 P40 A44 E45 E51F21-V38 HydrophobicContact CB-CG2 4.37Å; I35-V38 HydrophobicContact CG2-CG2 3.52Å; V38-P40 WeakPolarHBondContact O-CD 3.44Å; V38-A44 HydrophobicContact CG1-CB 4.1Å; V38-E45 HydrophobicContact CG1-CB 3.87Å; V38-E51 HydrophobicContact CB-CG 4.06Å; V38-E51 HydrophobicContact CG2-CG 3.9Å; V38-E51 PolarHBondContact N-OE1 3.44Å
39V85.6Confident85.3Confident67 Ų6757.6 Ų57.641%0.40632%0.316SS..  trans-84.3123.7-179.3178.70000108.8G20 G41 S42G20-V39 WeakPolarHBondContact O-CB 3.22Å; G20-V39 PolarHBondContact O-N 2.91Å; V39-G41 PolarHBondContact O-N 2.79Å; V39-S42 WeakPolarHBondContact O-CB 3.48Å; V39-S42 PolarHBondContact O-N 2.95Å; V39-S42 VanDerWaalsContact O-N 3.15Å; V39-S42 PolarHBondContact O-OG 2.9Å
40P80.9Confident85.1Confident103 Ų10353.8 Ų53.867%0.66930%0.303SS*.THydrogen-bonded Turntrans-59.1136.7176.9-2635.6000112.4V38 S42 E45V38-P40 WeakPolarHBondContact O-CD 3.44Å; P40-S42 VanDerWaalsContact C-N 3.29Å; P40-S42 PolarHBondContact O-N 2.91Å; P40-E45 WeakPolarHBondContact CA-OE1 3.24Å
41G79.3Confident85.2Confident29 Ų2949 Ų4930%0.29928%0.281SS..THydrogen-bonded Turntrans75.68.7-175.600000115.3V39 E45 R46V39-G41 PolarHBondContact O-N 2.79Å; G41-E45 PolarHBondContact N-OE2 3.02Å; G41-R46 PolarHBondContact O-NH1 2.87Å
42S88.3Confident85.2Confident14 Ų1448.8 Ų48.810%0.09829%0.287CS..SBendtrans-79.9177.4178.167.10000114W19 G20 V39 P40 A44 E45 R46W19-S42 WeakPolarHBondContact O-CB 3.18Å; G20-S42 PolarHBondContact O-OG 3.02Å; V39-S42 WeakPolarHBondContact O-CB 3.48Å; V39-S42 PolarHBondContact O-N 2.95Å; V39-S42 VanDerWaalsContact O-N 3.15Å; V39-S42 PolarHBondContact O-OG 2.9Å; P40-S42 VanDerWaalsContact C-N 3.29Å; P40-S42 PolarHBondContact O-N 2.91Å; S42-A44 VanDerWaalsContact C-N 3.35Å; S42-A44 PolarHBondContact OG-N 3.44Å; S42-E45 PolarHBondContact OG-N 2.86Å; S42-R46 WeakPolarHBondContact O-CG 3.13Å; S42-R46 PolarHBondContact O-N 3.11Å; S42-R46 PolarHBondContact O-NH1 2.78Å
43L86.8Confident85.2Confident28 Ų2845.6 Ų45.615%0.14727%0.266CS..Hα-helixtrans-67.8-36.5170.1-73.5167.7000111.7S11 R12 I17 W19 R46 A47S11-L43 WeakPolarHBondContact O-CD2 3.2Å; R12-L43 HydrophobicContact CB-CD1 3.72Å; I17-L43 HydrophobicContact CG2-CD1 3.77Å; W19-L43 HydrophobicContact CE3-CB 4.33Å; W19-L43 HydrophobicContact CE3-CD1 3.91Å; W19-L43 HydrophobicContact CZ3-CD1 4.11Å; W19-L43 PolarHBondContact O-N 3.48Å; L43-R46 PolarHBondContact O-N 3.34Å; L43-A47 WeakPolarHBondContact O-CB 3.29Å; L43-A47 PolarHBondContact O-N 3.1Å
44A88Confident85.1Confident0 Ų048.5 Ų48.50%028%0.277CS..Hα-helixtrans-62.4-48.4178.100000112.8M10 W19 F21 V38 S42 R46 A47 G48 L49M10-A44 VanDerWaalsContact SD-CA 3.56Å; M10-A44 HydrophobicContact SD-CB 3.93Å; W19-A44 WeakPolarHBondContact O-CB 3.19Å; W19-A44 PolarHBondContact O-N 2.78Å; F21-A44 HydrophobicContact CB-CB 3.88Å; F21-A44 HydrophobicContact CD1-CB 3.84Å; F21-A44 HydrophobicContact CG-CB 4.28Å; V38-A44 HydrophobicContact CG1-CB 4.1Å; S42-A44 VanDerWaalsContact C-N 3.35Å; S42-A44 PolarHBondContact OG-N 3.44Å; A44-R46 PolarHBondContact O-N 3.46Å; A44-A47 PolarHBondContact O-N 3.13Å; A44-G48 PolarHBondContact O-N 2.73Å; A44-L49 HydrophobicContact CB-CB 4.15Å; A44-L49 HydrophobicContact CB-CD2 3.91Å; A44-L49 VanDerWaalsContact O-CB 3.29Å; A44-L49 WeakPolarHBondContact O-CB 3.48Å; A44-L49 PolarHBondContact O-N 3.38Å
45E84.8Confident85Confident95 Ų9547.8 Ų47.844%0.44427%0.272SS..Hα-helixtrans-62.2-44176.6-170.5-175.5-115.100111.2V38 P40 G41 S42 A47 G48V38-E45 HydrophobicContact CG1-CB 3.87Å; P40-E45 WeakPolarHBondContact CA-OE1 3.24Å; G41-E45 PolarHBondContact N-OE2 3.02Å; S42-E45 PolarHBondContact OG-N 2.86Å; E45-A47 VanDerWaalsContact C-N 3.26Å; E45-A47 PolarHBondContact O-N 2.87Å; E45-G48 PolarHBondContact O-N 3.28Å
46R83.5Confident85Confident156 Ų15650.1 Ų50.159%0.58929%0.287SS*.Hα-helixtrans-63.7-28.6176.8-77-166.7-65.5-86.4-2114G41 S42 L43 A44 G48G41-R46 PolarHBondContact O-NH1 2.87Å; S42-R46 WeakPolarHBondContact O-CG 3.13Å; S42-R46 PolarHBondContact O-N 3.11Å; S42-R46 PolarHBondContact O-NH1 2.78Å; L43-R46 PolarHBondContact O-N 3.34Å; A44-R46 PolarHBondContact O-N 3.46Å; R46-G48 VanDerWaalsContact C-N 3.27Å
47A83.4Confident85Confident31 Ų3153.4 Ų53.426%0.25629%0.293SS..THydrogen-bonded Turntrans-84.6-0.2175.600000113.2V8 R9 M10 L43 A44 E45V8-A47 HydrophobicContact CG1-CB 3.6Å; R9-A47 WeakPolarHBondContact O-CB 3.49Å; M10-A47 HydrophobicContact CG-CB 3.45Å; M10-A47 VanDerWaalsContact CG-CB 3.45Å; L43-A47 WeakPolarHBondContact O-CB 3.29Å; L43-A47 PolarHBondContact O-N 3.1Å; A44-A47 PolarHBondContact O-N 3.13Å; E45-A47 VanDerWaalsContact C-N 3.26Å; E45-A47 PolarHBondContact O-N 2.87Å
48G81.3Confident85.2Confident37 Ų3747.5 Ų47.538%0.38127%0.268SS..THydrogen-bonded Turntrans86.916.3176.800000115.1A44 E45 R46A44-G48 PolarHBondContact O-N 2.73Å; E45-G48 PolarHBondContact O-N 3.28Å; R46-G48 VanDerWaalsContact C-N 3.27Å
49L84.1Confident85Confident6 Ų649 Ų493%0.03129%0.285CS..  trans-73.5133.9176-161.671.7000110.9V8 F21 I35 A44 L84 T86V8-L49 HydrophobicContact CB-CD1 4.36Å; V8-L49 HydrophobicContact CG1-CB 4.19Å; V8-L49 HydrophobicContact CG1-CD1 4.19Å; V8-L49 HydrophobicContact CG2-CD1 4.01Å; F21-L49 HydrophobicContact CB-CD2 3.67Å; F21-L49 HydrophobicContact CD1-CD2 3.92Å; F21-L49 HydrophobicContact CD2-CD2 3.9Å; F21-L49 HydrophobicContact CE2-CD2 4.5Å; F21-L49 HydrophobicContact CG-CD2 3.56Å; I35-L49 HydrophobicContact CD1-CD1 4.24Å; I35-L49 HydrophobicContact CD1-CD2 3.89Å; I35-L49 HydrophobicContact CD1-CG 4.35Å; I35-L49 HydrophobicContact CG1-CD1 3.94Å; I35-L49 HydrophobicContact CG1-CD2 4.03Å; I35-L49 HydrophobicContact CG1-CG 3.98Å; I35-L49 HydrophobicContact CG2-CD2 4.09Å; I35-L49 HydrophobicContact CG2-CG 4.27Å; A44-L49 HydrophobicContact CB-CB 4.15Å; A44-L49 HydrophobicContact CB-CD2 3.91Å; A44-L49 VanDerWaalsContact O-CB 3.29Å; A44-L49 WeakPolarHBondContact O-CB 3.48Å; A44-L49 PolarHBondContact O-N 3.38Å; L49-L84 HydrophobicContact CD1-CD1 4.12Å; L49-L84 HydrophobicContact CD2-CD1 4.33Å; L49-T86 HydrophobicContact CD1-CG2 3.7Å
50V82.3Confident84.7Confident45 Ų4547.2 Ų47.227%0.27328%0.28SS..  trans-121.3143-174.2-167.80000111.6I35 G52 D53I35-V50 WeakPolarHBondContact CB-O 3.16Å; V50-G52 PolarHBondContact O-N 3.39Å; V50-D53 PolarHBondContact N-OD2 3.42Å; V50-D53 VanDerWaalsContact O-CB 3.25Å; V50-D53 WeakPolarHBondContact O-CB 3.21Å; V50-D53 VanDerWaalsContact O-CG 3.26Å; V50-D53 PolarHBondContact O-N 2.88Å
51E84.7Confident84.9Confident87 Ų8750.7 Ų50.741%0.40728%0.28SS..THydrogen-bonded Turntrans-60.1126.7169.1-60.1-176.8159.100110.8K37 V38K37-E51 VanDerWaalsContact CA-OE1 3.26Å; K37-E51 WeakPolarHBondContact CA-OE1 3.2Å; K37-E51 WeakPolarHBondContact CG-OE1 3.14Å; V38-E51 HydrophobicContact CB-CG 4.06Å; V38-E51 HydrophobicContact CG2-CG 3.9Å; V38-E51 PolarHBondContact N-OE1 3.44Å
52G80.9Confident85.2Confident46 Ų4652 Ų5247%0.47429%0.288SS..THydrogen-bonded Turntrans97.8-9.3-171.500000115I35 V50 Y54I35-G52 PolarHBondContact O-N 3.27Å; V50-G52 PolarHBondContact O-N 3.39Å; G52-Y54 WeakPolarHBondContact O-CD2 3.41Å; G52-Y54 PolarHBondContact O-N 2.85Å
53D84.7Confident85.2Confident7 Ų751.9 Ų51.94%0.03729%0.287CS..PPolyproline II helixtrans-62135.1176.8-79.1-14000111.6T34 I35 V50 T86T34-D53 CarbonylContact C-O 3.46Å; T34-D53 VanDerWaalsContact CA-O 3.3Å; T34-D53 WeakPolarHBondContact CA-O 3.32Å; I35-D53 HydrophobicContact CB-CB 4.31Å; I35-D53 HydrophobicContact CG1-CB 3.88Å; I35-D53 PolarHBondContact N-O 2.86Å; V50-D53 PolarHBondContact N-OD2 3.42Å; V50-D53 VanDerWaalsContact O-CB 3.25Å; V50-D53 WeakPolarHBondContact O-CB 3.21Å; V50-D53 VanDerWaalsContact O-CG 3.26Å; V50-D53 PolarHBondContact O-N 2.88Å; D53-T86 HydrophobicContact CB-CG2 4.12Å
54Y87Confident85Confident65 Ų6556.1 Ų56.126%0.25531%0.31SS..EExtended strand (participates in β ladder)trans-88.8123.6174.3-72.2-106000109P32 T34 G52 T86 C87 L89P32-Y54 HydrophobicContact CB-CD1 4.03Å; P32-Y54 HydrophobicContact CB-CE1 4.25Å; P32-Y54 HydrophobicContact CG-CD1 3.87Å; P32-Y54 HydrophobicContact CG-CE1 3.57Å; T34-Y54 HydrophobicContact CG2-CD1 3.71Å; T34-Y54 HydrophobicContact CG2-CD2 4.42Å; T34-Y54 HydrophobicContact CG2-CE1 3.79Å; T34-Y54 HydrophobicContact CG2-CE2 4.48Å; T34-Y54 HydrophobicContact CG2-CG 4.05Å; G52-Y54 WeakPolarHBondContact O-CD2 3.41Å; G52-Y54 PolarHBondContact O-N 2.85Å; Y54-T86 CarbonylContact O-C 3.55Å; Y54-T86 WeakPolarHBondContact O-CA 3.43Å; Y54-T86 WeakPolarHBondContact O-CB 3.29Å; Y54-C87 PolarHBondContact N-O 2.99Å; Y54-C87 PolarHBondContact O-N 2.71Å; Y54-L89 HydrophobicContact CD1-CD1 4.14Å; Y54-L89 HydrophobicContact CD2-CB 4.2Å; Y54-L89 HydrophobicContact CD2-CD1 3.77Å; Y54-L89 HydrophobicContact CD2-CG 4.32Å; Y54-L89 HydrophobicContact CE1-CD1 4.04Å; Y54-L89 HydrophobicContact CE2-CB 4.09Å; Y54-L89 HydrophobicContact CE2-CD1 3.67Å; Y54-L89 HydrophobicContact CE2-CG 4.41Å; Y54-L89 HydrophobicContact CG-CD1 4.01Å
55V88.9Confident84.7Confident9 Ų961.5 Ų61.56%0.05534%0.335CS..EExtended strand (participates in β ladder)trans-81126.9175.5-1740000108.6L23 L33 I35 I58 V63 T86L23-V55 HydrophobicContact CD1-CG2 3.8Å; L33-V55 HydrophobicContact CB-CB 4.25Å; L33-V55 PolarHBondContact O-N 3.19Å; I35-V55 HydrophobicContact CD1-CG2 3.64Å; I35-V55 HydrophobicContact CG1-CG2 4.23Å; V55-I58 HydrophobicContact CG1-CD1 4.15Å; V55-I58 HydrophobicContact CG1-CG1 3.68Å; V55-V63 HydrophobicContact CG1-CG1 4.21Å; V55-V63 HydrophobicContact CG1-CG2 4.41Å; V55-V63 WeakPolarHBondContact O-CG2 3.45Å; V55-T86 HydrophobicContact CG2-CG2 4.42Å
56V87.8Confident84.8Confident50 Ų5058.1 Ų58.130%0.30332%0.319SS..EExtended strand (participates in β ladder)trans-108-38.5-179.9-172.10000110.6V63 F85 C87V56-V63 PolarHBondContact O-N 2.87Å; V56-V63 VanDerWaalsContact O-N 3.14Å; V56-F85 PolarHBondContact N-O 3.1Å; V56-C87 HydrophobicContact CG2-CB 4.3Å
57R89Confident85.1Confident109 Ų10955.3 Ų55.341%0.41131%0.313SS..EExtended strand (participates in β ladder)trans-140.8145176.1-49.6173.473.3166.70.6111.9G60 R61 L84 F85R57-G60 PolarHBondContact NE-O 3.11Å; R57-G60 VanDerWaalsContact NE-O 3.11Å; R57-G60 PolarHBondContact NH2-O 3.34Å; R57-R61 CarbonylContact C-O 3.45Å; R57-R61 WeakPolarHBondContact CA-O 3.17Å; R57-R61 VanDerWaalsContact CB-O 3.29Å; R57-R61 WeakPolarHBondContact CB-O 3.46Å; R57-L84 WeakPolarHBondContact O-CA 3.3Å; R57-F85 HydrophobicContact CB-CB 3.91Å; R57-F85 HydrophobicContact CB-CD2 3.87Å; R57-F85 HydrophobicContact CB-CG 4.19Å; R57-F85 HydrophobicContact CG-CB 4.19Å; R57-F85 HydrophobicContact CG-CD2 4.48Å; R57-F85 HydrophobicContact CG-CG 4.46Å; R57-F85 PolarHBondContact N-O 3.07Å; R57-F85 PolarHBondContact O-N 2.86Å
58I90.6Very high85.5Confident1 Ų155.5 Ų55.51%0.00531%0.308CS..EExtended strand (participates in β ladder)trans-124.1121.1172.5-63.5165.3000107.6V55 G60 R61 V63 A71 A74 I75 L84V55-I58 HydrophobicContact CG1-CD1 4.15Å; V55-I58 HydrophobicContact CG1-CG1 3.68Å; I58-G60 PolarHBondContact O-N 3.11Å; I58-R61 PolarHBondContact N-O 2.78Å; I58-R61 WeakPolarHBondContact O-CB 3Å; I58-R61 PolarHBondContact O-N 3.29Å; I58-V63 HydrophobicContact CB-CG1 4.21Å; I58-V63 HydrophobicContact CD1-CG1 3.71Å; I58-V63 HydrophobicContact CG1-CG1 3.69Å; I58-A71 HydrophobicContact CD1-CB 3.76Å; I58-A74 HydrophobicContact CG2-CB 3.8Å; I58-I75 HydrophobicContact CD1-CD1 4.27Å; I58-I75 HydrophobicContact CD1-CG1 4.29Å; I58-I75 HydrophobicContact CG2-CG1 3.76Å; I58-L84 HydrophobicContact CB-CD2 4.27Å; I58-L84 HydrophobicContact CG1-CD2 3.77Å; I58-L84 HydrophobicContact CG2-CD2 4.2Å
59G82.1Confident85.9Confident43 Ų4361.9 Ų61.944%0.44332%0.321SS..THydrogen-bonded Turntrans54.839.3177.800000112.9R61 E83G59-R61 PolarHBondContact O-N 3.28Å; G59-E83 PolarHBondContact N-O 3.26Å
60G80.2Confident86.3Confident30 Ų3064.8 Ų64.831%0.30934%0.337SS..THydrogen-bonded Turntrans77.5-14.5-174.900000116.1R57 I58R57-G60 PolarHBondContact NE-O 3.11Å; R57-G60 VanDerWaalsContact NE-O 3.11Å; R57-G60 PolarHBondContact NH2-O 3.34Å; I58-G60 PolarHBondContact O-N 3.11Å
61R85.5Confident86.7Confident176 Ų17662.7 Ų62.766%0.66432%0.324SS*.EExtended strand (participates in β ladder)trans-80.6136.3177.6-57.9-177.2-178.6-167.40.2110.9R57 I58 G59R57-R61 CarbonylContact C-O 3.45Å; R57-R61 WeakPolarHBondContact CA-O 3.17Å; R57-R61 VanDerWaalsContact CB-O 3.29Å; R57-R61 WeakPolarHBondContact CB-O 3.46Å; I58-R61 PolarHBondContact N-O 2.78Å; I58-R61 WeakPolarHBondContact O-CB 3Å; I58-R61 PolarHBondContact O-N 3.29Å; G59-R61 PolarHBondContact O-N 3.28Å
62A86.4Confident87Confident57 Ų5762.9 Ų62.947%0.47133%0.325SS..EExtended strand (participates in β ladder)trans-71.7142.1172.300000110.5
63V88.3Confident87.4Confident11 Ų1164.6 Ų64.67%0.06732%0.323CS..  trans-103.72.6-173.9-45.50000114.7L33 V55 V56 I58 Q65 M66L33-V63 HydrophobicContact CB-CG2 4.24Å; L33-V63 HydrophobicContact CD1-CB 3.67Å; L33-V63 HydrophobicContact CD1-CG1 4.49Å; L33-V63 HydrophobicContact CD1-CG2 3.81Å; V55-V63 HydrophobicContact CG1-CG1 4.21Å; V55-V63 HydrophobicContact CG1-CG2 4.41Å; V55-V63 WeakPolarHBondContact O-CG2 3.45Å; V56-V63 PolarHBondContact O-N 2.87Å; V56-V63 VanDerWaalsContact O-N 3.14Å; I58-V63 HydrophobicContact CB-CG1 4.21Å; I58-V63 HydrophobicContact CD1-CG1 3.71Å; I58-V63 HydrophobicContact CG1-CG1 3.69Å; V63-Q65 VanDerWaalsContact C-N 3.25Å; V63-Q65 PolarHBondContact O-N 3.18Å; V63-M66 HydrophobicContact CB-CB 4.36Å; V63-M66 HydrophobicContact CB-CG 4.45Å; V63-M66 HydrophobicContact CB-SD 4.04Å; V63-M66 HydrophobicContact CG1-SD 3.87Å; V63-M66 PolarHBondContact O-N 3.48Å; V63-M66 VanDerWaalsContact O-N 3.1Å
64D81Confident87.7Confident118 Ų11864.9 Ų64.963%0.63133%0.326SS*.THydrogen-bonded Turntrans-59.3-32.3-175.969.3-53.6000113.7
65Q82.2Confident87.8Confident113 Ų11362.5 Ų62.553%0.52832%0.318SS..THydrogen-bonded Turntrans-106.11.8175.5-60-54.2-4600114.4K27 V63K27-Q65 VanDerWaalsContact CD-O 3.25Å; K27-Q65 WeakPolarHBondContact CD-O 3.44Å; V63-Q65 VanDerWaalsContact C-N 3.25Å; V63-Q65 PolarHBondContact O-N 3.18Å
66M87.3Confident87.7Confident23 Ų2367 Ų6711%0.11335%0.345CS..  trans-79.2139.2-174.6-69.9-178.769.200111.9K27 L33 V63 D70 A71 A74K27-M66 WeakPolarHBondContact CB-O 3.28Å; K27-M66 PolarHBondContact N-O 2.78Å; L33-M66 HydrophobicContact CD1-CB 4.36Å; V63-M66 HydrophobicContact CB-CB 4.36Å; V63-M66 HydrophobicContact CB-CG 4.45Å; V63-M66 HydrophobicContact CB-SD 4.04Å; V63-M66 HydrophobicContact CG1-SD 3.87Å; V63-M66 PolarHBondContact O-N 3.48Å; V63-M66 VanDerWaalsContact O-N 3.1Å; M66-D70 HydrophobicContact CB-CB 4.26Å; M66-D70 HydrophobicContact CE-CB 3.84Å; M66-D70 WeakPolarHBondContact CE-O 3.34Å; M66-A71 HydrophobicContact CE-CB 4.29Å; M66-A74 HydrophobicContact CE-CB 3.86Å
67Q90.6Very high87.6Confident97 Ų9768.7 Ų68.745%0.45336%0.364SS..  trans-74.2161.3166.2-57-177.926.200109.8E28 R69 D70 A71E28-Q67 WeakPolarHBondContact OE2-CA 3.22Å; Q67-R69 PolarHBondContact O-N 3.35Å; Q67-D70 VanDerWaalsContact CB-OD2 3.27Å; Q67-D70 WeakPolarHBondContact CB-OD2 3.41Å; Q67-D70 WeakPolarHBondContact CG-OD2 3.44Å; Q67-D70 PolarHBondContact N-OD2 3.49Å; Q67-D70 PolarHBondContact O-N 3.41Å; Q67-A71 PolarHBondContact O-N 2.91Å
68H90Very high87.3Confident35 Ų3564.9 Ų64.916%0.16235%0.354CS..Hα-helixtrans-54.6-41.8174.9-171.485.5000111.8L23 G25 E28 F29 A71 Q72L23-H68 PolarHBondContact O-CE1 3.3Å; G25-H68 WeakPolarHBondContact O-CB 3.42Å; G25-H68 PolarHBondContact O-ND1 2.54Å; E28-H68 VanDerWaalsContact CD-N 3.27Å; E28-H68 WeakPolarHBondContact OE1-CA 3.49Å; E28-H68 WeakPolarHBondContact OE1-CB 3.31Å; E28-H68 PolarHBondContact OE1-N 2.66Å; E28-H68 PolarHBondContact OE2-N 2.9Å; F29-H68 HydrophobicContact CD2-CB 4.11Å; F29-H68 HydrophobicContact CE2-CB 3.67Å; H68-A71 PolarHBondContact O-N 2.83Å; H68-Q72 PolarHBondContact CD2-NE2 3.14Å; H68-Q72 PolarHBondContact NE2-NE2 2.9Å; H68-Q72 WeakPolarHBondContact O-CG 3.39Å; H68-Q72 PolarHBondContact O-N 2.68Å
69R90.8Very high86.8Confident171 Ų17167.3 Ų67.365%0.64538%0.375SS*.Hα-helixtrans-63.8-47.7176.7-176.4174.5179.6164.13.5112Q67 A71 Q72 D73Q67-R69 PolarHBondContact O-N 3.35Å; R69-A71 PolarHBondContact O-N 2.98Å; R69-Q72 WeakPolarHBondContact O-CB 3.43Å; R69-Q72 PolarHBondContact O-N 3.2Å; R69-Q72 VanDerWaalsContact O-N 3.13Å; R69-D73 IonicContact NE-OD2 2.75Å; R69-D73 WeakPolarHBondContact O-CB 3.41Å; R69-D73 PolarHBondContact O-N 3.1Å
70D91.9Very high87.1Confident68 Ų6867.9 Ų67.936%0.36437%0.368SS..Hα-helixtrans-58.2-36.6177.5-54-37.1000111.3M66 Q67 A74M66-D70 HydrophobicContact CB-CB 4.26Å; M66-D70 HydrophobicContact CE-CB 3.84Å; M66-D70 WeakPolarHBondContact CE-O 3.34Å; Q67-D70 VanDerWaalsContact CB-OD2 3.27Å; Q67-D70 WeakPolarHBondContact CB-OD2 3.41Å; Q67-D70 WeakPolarHBondContact CG-OD2 3.44Å; Q67-D70 PolarHBondContact N-OD2 3.49Å; Q67-D70 PolarHBondContact O-N 3.41Å; D70-A74 VanDerWaalsContact O-CB 3.3Å; D70-A74 WeakPolarHBondContact O-CB 3.22Å; D70-A74 PolarHBondContact O-N 3.45Å
71A91.7Very high87.4Confident0 Ų071.8 Ų71.80%038%0.381CS..Hα-helixtrans-70.3-40.5178.200000112.3L23 L33 I58 M66 Q67 H68 R69 I75L23-A71 HydrophobicContact CD2-CB 3.65Å; L33-A71 HydrophobicContact CD1-CB 3.76Å; L33-A71 HydrophobicContact CD2-CB 4.01Å; I58-A71 HydrophobicContact CD1-CB 3.76Å; M66-A71 HydrophobicContact CE-CB 4.29Å; Q67-A71 PolarHBondContact O-N 2.91Å; H68-A71 PolarHBondContact O-N 2.83Å; R69-A71 PolarHBondContact O-N 2.98Å; A71-I75 WeakPolarHBondContact O-CD1 3.47Å; A71-I75 VanDerWaalsContact O-CG1 3.31Å; A71-I75 WeakPolarHBondContact O-CG1 3.38Å; A71-I75 PolarHBondContact O-N 3.01Å
72Q90.8Very high87.6Confident92 Ų9263.6 Ų63.643%0.4335%0.351SS..Hα-helixtrans-62-49.1170.1-70-176.20.400111.3H68 R69 A74 I75 V76H68-Q72 PolarHBondContact CD2-NE2 3.14Å; H68-Q72 PolarHBondContact NE2-NE2 2.9Å; H68-Q72 WeakPolarHBondContact O-CG 3.39Å; H68-Q72 PolarHBondContact O-N 2.68Å; R69-Q72 WeakPolarHBondContact O-CB 3.43Å; R69-Q72 PolarHBondContact O-N 3.2Å; R69-Q72 VanDerWaalsContact O-N 3.13Å; Q72-A74 VanDerWaalsContact C-N 3.29Å; Q72-A74 PolarHBondContact O-N 3.37Å; Q72-I75 PolarHBondContact O-N 2.75Å; Q72-I75 VanDerWaalsContact O-N 3.12Å; Q72-V76 WeakPolarHBondContact O-CG2 3.39Å; Q72-V76 PolarHBondContact O-N 2.72Å
73D89.1Confident87.7Confident81 Ų8163.2 Ų63.243%0.43334%0.339SS..Hα-helixtrans-62.1-35.8-178.4-71.7-22000111.2R69 V76 A77R69-D73 IonicContact NE-OD2 2.75Å; R69-D73 WeakPolarHBondContact O-CB 3.41Å; R69-D73 PolarHBondContact O-N 3.1Å; D73-V76 PolarHBondContact O-N 3.32Å; D73-A77 WeakPolarHBondContact O-CB 3.44Å; D73-A77 PolarHBondContact O-N 3.5Å
74A90Very high87.7Confident13 Ų1362.7 Ų62.711%0.10734%0.336CS..Hα-helixtrans-67.3-38.5173.500000113.8I58 M66 D70 Q72 S78I58-A74 HydrophobicContact CG2-CB 3.8Å; M66-A74 HydrophobicContact CE-CB 3.86Å; D70-A74 VanDerWaalsContact O-CB 3.3Å; D70-A74 WeakPolarHBondContact O-CB 3.22Å; D70-A74 PolarHBondContact O-N 3.45Å; Q72-A74 VanDerWaalsContact C-N 3.29Å; Q72-A74 PolarHBondContact O-N 3.37Å; A74-S78 PolarHBondContact O-N 3.04Å; A74-S78 PolarHBondContact O-OG 3.11Å
75I89.7Confident88Confident15 Ų1559.1 Ų59.18%0.07732%0.315CS..Hα-helixtrans-67.1-40.6174.5-66.6161.1000110.3F21 L23 I58 A71 Q72 S78 V82F21-I75 HydrophobicContact CE2-CD1 4.08Å; F21-I75 HydrophobicContact CZ-CD1 3.9Å; F21-I75 HydrophobicContact CZ-CG2 4.32Å; L23-I75 HydrophobicContact CD2-CD1 4.04Å; I58-I75 HydrophobicContact CD1-CD1 4.27Å; I58-I75 HydrophobicContact CD1-CG1 4.29Å; I58-I75 HydrophobicContact CG2-CG1 3.76Å; A71-I75 WeakPolarHBondContact O-CD1 3.47Å; A71-I75 VanDerWaalsContact O-CG1 3.31Å; A71-I75 WeakPolarHBondContact O-CG1 3.38Å; A71-I75 PolarHBondContact O-N 3.01Å; Q72-I75 PolarHBondContact O-N 2.75Å; Q72-I75 VanDerWaalsContact O-N 3.12Å; I75-S78 WeakPolarHBondContact O-CB 3.28Å; I75-S78 PolarHBondContact O-N 2.92Å; I75-V82 HydrophobicContact CG2-CG2 4.25Å
76V86.7Confident88.1Confident105 Ų10553.7 Ų53.764%0.63629%0.29SS*.Hα-helixtrans-67.6-42.8177.6173.40000111.4Q72 D73 S78 A79Q72-V76 WeakPolarHBondContact O-CG2 3.39Å; Q72-V76 PolarHBondContact O-N 2.72Å; D73-V76 PolarHBondContact O-N 3.32Å; V76-S78 PolarHBondContact O-N 3.3Å; V76-S78 VanDerWaalsContact O-N 3.16Å; V76-A79 PolarHBondContact O-N 3.31Å; V76-A79 VanDerWaalsContact O-N 3.1Å
77A85.3Confident87.6Confident84 Ų8453.3 Ų53.369%0.69429%0.289SS*.Hα-helixtrans-63.4-18.7178.300000114D73 A79D73-A77 WeakPolarHBondContact O-CB 3.44Å; D73-A77 PolarHBondContact O-N 3.5Å; A77-A79 PolarHBondContact O-N 2.85Å
78S82.2Confident86.3Confident29 Ų2952.8 Ų52.820%0.20329%0.288CS..THydrogen-bonded Turntrans-77.1-3.6176.4-56.60000113.4A74 I75 V76 N80 D81 V82A74-S78 PolarHBondContact O-N 3.04Å; A74-S78 PolarHBondContact O-OG 3.11Å; I75-S78 WeakPolarHBondContact O-CB 3.28Å; I75-S78 PolarHBondContact O-N 2.92Å; V76-S78 PolarHBondContact O-N 3.3Å; V76-S78 VanDerWaalsContact O-N 3.16Å; S78-N80 PolarHBondContact O-N 3.41Å; S78-D81 WeakPolarHBondContact CB-O 3.36Å; S78-D81 PolarHBondContact O-N 2.86Å; S78-D81 VanDerWaalsContact O-N 3.16Å; S78-V82 VanDerWaalsContact CB-CG2 3.45Å
79A81.6Confident84.4Confident53 Ų5354.8 Ų54.844%0.43830%0.299SS..THydrogen-bonded Turntrans53.2-97.6172.600000114.9R12 V76 A77R12-A79 VanDerWaalsContact CZ-O 3.24Å; R12-A79 PolarHBondContact NE-O 3.28Å; R12-A79 PolarHBondContact NH2-O 3.03Å; V76-A79 PolarHBondContact O-N 3.31Å; V76-A79 VanDerWaalsContact O-N 3.1Å; A77-A79 PolarHBondContact O-N 2.85Å
80N87.7Confident81.9Confident55 Ų5550.1 Ų50.129%0.29429%0.291SS..THydrogen-bonded Turntrans-103.5-10.9-173.5-75.8-6.4000114.3S11 R12 W19 S78S11-N80 CarbonylContact C-O 3.53Å; S11-N80 VanDerWaalsContact CA-O 3.3Å; S11-N80 WeakPolarHBondContact CA-O 3.47Å; R12-N80 HydrophobicContact CG-CB 4.38Å; R12-N80 PolarHBondContact N-O 3.13Å; R12-N80 WeakPolarHBondContact O-CB 3.4Å; W19-N80 WeakPolarHBondContact CH2-O 3.28Å; S78-N80 PolarHBondContact O-N 3.41Å
81D87Confident79.2Confident111 Ų11153.9 Ų53.959%0.59431%0.311SS*.EExtended strand (participates in β ladder)trans-137.7110.7-175.9-66.8-69.3000110.2M10 S11 S78M10-D81 WeakPolarHBondContact O-CA 3.44Å; S11-D81 WeakPolarHBondContact CB-OD1 3.21Å; S78-D81 WeakPolarHBondContact CB-O 3.36Å; S78-D81 PolarHBondContact O-N 2.86Å; S78-D81 VanDerWaalsContact O-N 3.16Å
82V89.2Confident76.3Confident4 Ų458.8 Ų58.82%0.02434%0.342CS..EExtended strand (participates in β ladder)trans-111.1128.3178.8162.90000110M10 W19 I75 S78 L84M10-V82 HydrophobicContact CE-CB 4.11Å; M10-V82 HydrophobicContact CE-CG1 3.53Å; M10-V82 PolarHBondContact N-O 2.78Å; M10-V82 PolarHBondContact O-N 2.83Å; W19-V82 HydrophobicContact CH2-CB 4.1Å; W19-V82 HydrophobicContact CH2-CG2 4.03Å; W19-V82 HydrophobicContact CZ2-CB 3.93Å; W19-V82 HydrophobicContact CZ2-CG2 3.38Å; I75-V82 HydrophobicContact CG2-CG2 4.25Å; S78-V82 VanDerWaalsContact CB-CG2 3.45Å; V82-L84 HydrophobicContact CG1-CD1 4.47Å; V82-L84 HydrophobicContact CG1-CD2 3.83Å; V82-L84 HydrophobicContact CG1-CG 3.78Å
83E88.4Confident73.7Confident49 Ų4959.5 Ų59.523%0.22935%0.352CS..EExtended strand (participates in β ladder)trans-110.1120.8167-174.9174.4-121.300109.8T7 R9 G59 F85T7-E83 HydrophobicContact CG2-CG 3.81Å; T7-E83 WeakPolarHBondContact CG2-OE1 3.16Å; R9-E83 HydrophobicContact CG-CB 4.46Å; R9-E83 HydrophobicContact CG-CG 4.1Å; R9-E83 IonicContact CZ-OE1 2.8Å; R9-E83 IonicContact NE-OE1 3.83Å; R9-E83 PolarHBondContact NE-OE1 2.95Å; R9-E83 IonicContact NH2-OE1 3.55Å; R9-E83 PolarHBondContact NH2-OE1 2.61Å; G59-E83 PolarHBondContact N-O 3.26Å; E83-F85 HydrophobicContact CG-CD2 4.28Å; E83-F85 HydrophobicContact CG-CE2 3.78Å; E83-F85 WeakPolarHBondContact OE2-CE2 3.21Å
84L89Confident70.7Confident1 Ų165.1 Ų65.11%0.00537%0.374CS..EExtended strand (participates in β ladder)trans-111.7133.4171.8-56.2177.8000108.7V8 M10 F21 L49 R57 I58 V82 T86V8-L84 HydrophobicContact CB-CB 4.32Å; V8-L84 PolarHBondContact N-O 3.15Å; V8-L84 PolarHBondContact O-N 3.22Å; M10-L84 HydrophobicContact CE-CD1 3.71Å; M10-L84 HydrophobicContact CE-CG 4.12Å; F21-L84 HydrophobicContact CE1-CD1 4.41Å; F21-L84 HydrophobicContact CE2-CD1 4.34Å; F21-L84 HydrophobicContact CZ-CD1 3.93Å; L49-L84 HydrophobicContact CD1-CD1 4.12Å; L49-L84 HydrophobicContact CD2-CD1 4.33Å; R57-L84 WeakPolarHBondContact O-CA 3.3Å; I58-L84 HydrophobicContact CB-CD2 4.27Å; I58-L84 HydrophobicContact CG1-CD2 3.77Å; I58-L84 HydrophobicContact CG2-CD2 4.2Å; V82-L84 HydrophobicContact CG1-CD1 4.47Å; V82-L84 HydrophobicContact CG1-CD2 3.83Å; V82-L84 HydrophobicContact CG1-CG 3.78Å; L84-T86 HydrophobicContact CB-CG2 4.43Å
85F86.3Confident67.8Low42 Ų4274 Ų7418%0.18440%0.404CS..EExtended strand (participates in β ladder)trans-98.9113.4163.1-69.8-104.7000107T7 V56 R57 E83T7-F85 HydrophobicContact CG2-CD1 4.41Å; T7-F85 HydrophobicContact CG2-CE1 4Å; T7-F85 HydrophobicContact CG2-CE2 4.22Å; T7-F85 HydrophobicContact CG2-CZ 3.88Å; T7-F85 VanDerWaalsContact OG1-CE1 3.27Å; T7-F85 WeakPolarHBondContact OG1-CE1 3.37Å; V56-F85 PolarHBondContact N-O 3.1Å; R57-F85 HydrophobicContact CB-CB 3.91Å; R57-F85 HydrophobicContact CB-CD2 3.87Å; R57-F85 HydrophobicContact CB-CG 4.19Å; R57-F85 HydrophobicContact CG-CB 4.19Å; R57-F85 HydrophobicContact CG-CD2 4.48Å; R57-F85 HydrophobicContact CG-CG 4.46Å; R57-F85 PolarHBondContact N-O 3.07Å; R57-F85 PolarHBondContact O-N 2.86Å; E83-F85 HydrophobicContact CG-CD2 4.28Å; E83-F85 HydrophobicContact CG-CE2 3.78Å; E83-F85 WeakPolarHBondContact OE2-CE2 3.21Å
86T84.9Confident64.9Low0 Ų080.1 Ų80.10%044%0.443CS..EExtended strand (participates in β ladder)trans-107.2164.8174.458.60000110.7M5 I6 L49 D53 Y54 V55 L84M5-T86 CarbonylContact C-O 3.57Å; M5-T86 VanDerWaalsContact CA-O 3.3Å; M5-T86 WeakPolarHBondContact CA-O 3.2Å; I6-T86 PolarHBondContact N-O 3.5Å; I6-T86 PolarHBondContact O-N 3.11Å; I6-T86 PolarHBondContact O-OG1 2.87Å; L49-T86 HydrophobicContact CD1-CG2 3.7Å; D53-T86 HydrophobicContact CB-CG2 4.12Å; Y54-T86 CarbonylContact O-C 3.55Å; Y54-T86 WeakPolarHBondContact O-CA 3.43Å; Y54-T86 WeakPolarHBondContact O-CB 3.29Å; V55-T86 HydrophobicContact CG2-CG2 4.42Å; L84-T86 HydrophobicContact CB-CG2 4.43Å
87C76.6Confident62.1Low15 Ų1577.7 Ų77.710%0.10144%0.438CS..EExtended strand (participates in β ladder)trans-131.7133.5163.765.40000110.9T3 E4 Y54 V56 L89T3-C87 HydrophobicContact CG2-CB 3.78Å; E4-C87 WeakPolarHBondContact O-CA 3.45Å; Y54-C87 PolarHBondContact N-O 2.99Å; Y54-C87 PolarHBondContact O-N 2.71Å; V56-C87 HydrophobicContact CG2-CB 4.3Å; C87-L89 PolarHBondContact O-N 2.94Å
88M62.8Low59.7Low86 Ų8674.9 Ų74.942%0.42441%0.414SS..EExtended strand (participates in β ladder)trans-76.5104165.6-69.5-164.1-53.400107.1E4 I6 P90E4-M88 PolarHBondContact O-N 3.28Å; I6-M88 HydrophobicContact CD1-CE 4.06Å; I6-M88 HydrophobicContact CD1-CG 3.75Å; I6-M88 HydrophobicContact CD1-SD 4.06Å; M88-P90 WeakPolarHBondContact O-CD 3.32Å
89L50Low57.6Low77 Ų7783.4 Ų83.440%0.40344%0.442SS..  trans-73.3114.5165.7-91.6167.5000108.2T3 Y54 C87 L91T3-L89 HydrophobicContact CG2-CD2 3.75Å; T3-L89 HydrophobicContact CG2-CG 3.96Å; Y54-L89 HydrophobicContact CD1-CD1 4.14Å; Y54-L89 HydrophobicContact CD2-CB 4.2Å; Y54-L89 HydrophobicContact CD2-CD1 3.77Å; Y54-L89 HydrophobicContact CD2-CG 4.32Å; Y54-L89 HydrophobicContact CE1-CD1 4.04Å; Y54-L89 HydrophobicContact CE2-CB 4.09Å; Y54-L89 HydrophobicContact CE2-CD1 3.67Å; Y54-L89 HydrophobicContact CE2-CG 4.41Å; Y54-L89 HydrophobicContact CG-CD1 4.01Å; C87-L89 PolarHBondContact O-N 2.94Å; L89-L91 PolarHBondContact O-N 2.99Å; L89-L91 VanDerWaalsContact O-N 3.11Å
90P39.2Very low55.8Low73 Ų7385.8 Ų85.847%0.47445%0.446SS..  trans-61.2118.9161.427.7-31.9000106.1M88 P92M88-P90 WeakPolarHBondContact O-CD 3.32Å; P90-P92 WeakPolarHBondContact O-CD 3.06Å
91L34.3Very low53.8Low147 Ų14787.1 Ų87.177%0.7745%0.447SS*.  trans-57127.2-171.5-65.6166.8000111.7L89L89-L91 PolarHBondContact O-N 2.99Å; L89-L91 VanDerWaalsContact O-N 3.11Å
92P31.3Very low51.9Low102 Ų10286.2 Ų86.266%0.66244%0.438SS*.  -138.970.5128.940.7-29.5000111.9P90P90-P92 WeakPolarHBondContact O-CD 3.06Å
93V35.5Very low49.6Very low107 Ų10786.3 Ų86.365%0.64844%0.438SS*.SBendtrans-128.592.5166.5-1670000109.7
94F26.6Very low47.3Very low200 Ų20089 Ų8988%0.87746%0.459SS*.  trans3185.9159.7-67.2-90.6000117.8
95R29.3Very low45Very low198 Ų19890 Ų9075%0.74746%0.463SS*.  trans-124.7110.8143.2-73.1-164.9179.9-141.1-1.2110.2G97R95-G97 PolarHBondContact O-N 2.88Å
96T28.2Very low42.9Very low145 Ų14594 Ų9489%0.8948%0.478SS*.  trans-67.1117.7158.443.80000108.1
97G28.3Very low40.6Very low53 Ų5398.8 Ų98.855%0.54651%0.507SS..SBendtrans97.6128.7-17900000113.7R95R95-G97 PolarHBondContact O-N 2.88Å
98S35.8Very low38.7Very low25 Ų25102 Ų10218%0.17553%0.526CS..  trans56.1103.2165.1-95.50000118.3E645 W655S98-E645 PolarHBondContact OG-OE2 3.18Å; S98-W655 VanDerWaalsContact OG-CE2 3.29Å; S98-W655 VanDerWaalsContact OG-CZ2 3.3Å; S98-W655 WeakPolarHBondContact OG-CZ2 3.19Å; S98-W655 PolarHBondContact OG-NE1 3.48Å
99R36.8Very low37.2Very low209 Ų209102.2 Ų102.279%0.78954%0.536SS*.EExtended strand (participates in β ladder)trans-78.8125.6168.1-57.8-175.2-159.9-169.56.8109.8L644R99-L644 PolarHBondContact O-N 3.34Å
100I44.1Very low36.2Very low103 Ų103106.1 Ų106.153%0.52856%0.557SS.*EExtended strand (participates in β ladder)trans-76131.2166.1-58.6173000107.9C641 F643I100-C641 HydrophobicContact CG2-CB 4.46Å; I100-F643 HydrophobicContact CD1-CE1 4.09Å; I100-F643 HydrophobicContact CD1-CZ 4.36Å; I100-F643 HydrophobicContact CG1-CD1 4.11Å; I100-F643 HydrophobicContact CG1-CE1 3.63Å; I100-F643 HydrophobicContact CG1-CZ 4.13Å
101W45.1Very low35.9Very low82 Ų82110.3 Ų110.331%0.31157%0.57SS.*EExtended strand (participates in β ladder)trans-132.6144.2176.2-164.198.7000110.3P103 T617 A618 F642W101-P103 HydrophobicContact CE3-CB 4.39Å; W101-P103 HydrophobicContact CE3-CG 4.12Å; W101-P103 HydrophobicContact CH2-CB 4.14Å; W101-P103 HydrophobicContact CZ3-CB 3.49Å; W101-P103 VanDerWaalsContact CZ3-CB 3.49Å; W101-P103 HydrophobicContact CZ3-CG 3.61Å; W101-T617 WeakPolarHBondContact CH2-O 3.4Å; W101-T617 WeakPolarHBondContact CZ2-O 3.47Å; W101-A618 HydrophobicContact CE3-CB 4.37Å; W101-A618 VanDerWaalsContact CH2-CA 3.45Å; W101-A618 HydrophobicContact CH2-CB 3.39Å; W101-A618 HydrophobicContact CZ2-CB 3.93Å; W101-A618 HydrophobicContact CZ3-CB 3.59Å; W101-F642 HydrophobicContact CB-CD2 4.43Å; W101-F642 HydrophobicContact CB-CE1 4.25Å; W101-F642 HydrophobicContact CB-CE2 3.84Å; W101-F642 HydrophobicContact CB-CZ 3.74Å; W101-F642 AromaticContact CD2-CE1 3.94Å; W101-F642 HydrophobicContact CD2-CE1 3.94Å; W101-F642 AromaticContact CD2-CZ 3.63Å; W101-F642 HydrophobicContact CD2-CZ 3.63Å; W101-F642 HydrophobicContact CE3-CD1 4.09Å; W101-F642 AromaticContact CE3-CE1 3.02Å; W101-F642 HydrophobicContact CE3-CE1 3.02Å; W101-F642 HydrophobicContact CE3-CE2 4.35Å; W101-F642 AromaticContact CE3-CZ 3.18Å; W101-F642 HydrophobicContact CE3-CZ 3.18Å; W101-F642 HydrophobicContact CG-CE1 4.46Å; W101-F642 HydrophobicContact CG-CE2 4.41Å; W101-F642 AromaticContact CG-CZ 3.91Å; W101-F642 HydrophobicContact CG-CZ 3.91Å; W101-F642 AromaticContact CZ3-CE1 3.51Å; W101-F642 HydrophobicContact CZ3-CE1 3.51Å; W101-F642 AromaticContact CZ3-CZ 3.83Å; W101-F642 HydrophobicContact CZ3-CZ 3.83Å; W101-F642 PolarHBondContact N-O 3.34Å; W101-F642 PolarHBondContact O-N 2.96Å
102K47.9Very low35.7Very low92 Ų92108.7 Ų108.740%0.456%0.557SS.*  trans-123.4118-177.8-76.7178.8173.6173.10110.3C641K102-C641 WeakPolarHBondContact CE-SG 3.44Å
103P40.5Very low35.4Very low6 Ų6108.1 Ų108.14%0.03956%0.555CS.*  trans-72126.7174.1-314.5000112.1W101 I105 L616 F637 G638 S640 F642W101-P103 HydrophobicContact CE3-CB 4.39Å; W101-P103 HydrophobicContact CE3-CG 4.12Å; W101-P103 HydrophobicContact CH2-CB 4.14Å; W101-P103 HydrophobicContact CZ3-CB 3.49Å; W101-P103 VanDerWaalsContact CZ3-CB 3.49Å; W101-P103 HydrophobicContact CZ3-CG 3.61Å; P103-I105 HydrophobicContact CB-CG1 4.47Å; P103-I105 PolarHBondContact O-N 3.09Å; P103-L616 HydrophobicContact CB-CD1 3.68Å; P103-L616 HydrophobicContact CB-CD2 4.36Å; P103-L616 HydrophobicContact CB-CG 3.89Å; P103-L616 HydrophobicContact CG-CD1 4.12Å; P103-F637 HydrophobicContact CG-CB 4.48Å; P103-G638 WeakPolarHBondContact CG-O 3.34Å; P103-S640 WeakPolarHBondContact CD-O 3.19Å; P103-F642 HydrophobicContact CG-CD1 4.3Å; P103-F642 HydrophobicContact CG-CE1 4.06Å
104T40.5Very low35.1Very low107 Ų107108.8 Ų108.866%0.65656%0.562SS**  trans-85.691.8158.8-510000108.7R106T104-R106 HydrophobicContact CG2-CG 4.35Å
105I41.3Very low35.1Very low21 Ų21104.1 Ų104.111%0.10855%0.55CS..PPolyproline II helixtrans-78.5125.5161.2-52.3-177000107.6P103 T107 L616 P625 G638 N639P103-I105 HydrophobicContact CB-CG1 4.47Å; P103-I105 PolarHBondContact O-N 3.09Å; I105-T107 HydrophobicContact CG2-CG2 4.03Å; I105-L616 HydrophobicContact CD1-CD1 3.99Å; I105-L616 HydrophobicContact CG1-CD1 3.94Å; I105-L616 HydrophobicContact CG1-CG 4.41Å; I105-P625 HydrophobicContact CD1-CB 4.11Å; I105-G638 VanDerWaalsContact CD1-C 3.42Å; I105-G638 WeakPolarHBondContact CD1-O 3.29Å; I105-N639 WeakPolarHBondContact CB-OD1 3.48Å
106R42.1Very low35Very low127 Ų127103.8 Ų103.848%0.47955%0.554SS.*PPolyproline II helixtrans-101.7121.6160-63.3179.2-176.3-100.23.8106.3T104 G520 M523T104-R106 HydrophobicContact CG2-CG 4.35Å; R106-G520 PolarHBondContact NE-O 2.87Å; R106-M523 HydrophobicContact CB-SD 4.1Å
107T36.9Very low34.9Very low100 Ų100104.6 Ų104.661%0.61354%0.542SS*.PPolyproline II helixtrans-92.4147.3173.6540000109.6I105 S109 D614I105-T107 HydrophobicContact CG2-CG2 4.03Å; T107-S109 PolarHBondContact O-N 3.25Å; T107-D614 WeakPolarHBondContact CG2-OD2 3.36Å
108T36Very low34.8Very low81 Ų81107.2 Ų107.250%0.49755%0.551SS.*PPolyproline II helixtrans-72.1118.5164.557.30000109.9D110 M523 D614T108-D110 PolarHBondContact O-N 3.04Å; T108-M523 HydrophobicContact CG2-CE 3.76Å; T108-D614 PolarHBondContact N-OD1 3.22Å
109S31.8Very low34.4Very low92 Ų92114.6 Ų114.664%0.64359%0.588SS**  trans-66111.4-176.754.80000113.6T107 H111T107-S109 PolarHBondContact O-N 3.25Å; S109-H111 PolarHBondContact O-N 3.18Å
110D28.8Very low34Very low158 Ų158107.8 Ų107.885%0.84558%0.576SS**SBendtrans50.325142.8-63.5-36.3000121.3T108T108-D110 PolarHBondContact O-N 3.04Å
111H32.4Very low33.3Very low161 Ų161112.5 Ų112.575%0.74560%0.596SS**  trans-131.76175.2-77.4-46000117.8S109S109-H111 PolarHBondContact O-N 3.18Å
112F29.8Very low32.5Very low113 Ų113116.5 Ų116.550%0.49662%0.618SS.*  trans-130.6107.8-177.4-67.7-82.6000113.1R528F112-R528 HydrophobicContact CE1-CG 4.25Å
113S26Very low31.6Very low90 Ų90119.9 Ų119.963%0.62964%0.635SS**  trans-73.6132.6161.547.80000109.5V115S113-V115 PolarHBondContact O-N 3.49Å
114P28.9Very low31.1Very low121 Ų121127.3 Ų127.379%0.78667%0.674SS**  trans-66.5119.4170.127.3-32.1000108.3K116P114-K116 PolarHBondContact O-N 3.37Å
115V26.7Very low30.6Very low102 Ų102130.5 Ų130.562%0.61868%0.684SS**  trans-67.9108.2170.8178.40000107S113 Y117S113-V115 PolarHBondContact O-N 3.49Å; V115-Y117 PolarHBondContact O-N 3.17Å; V115-Y117 VanDerWaalsContact O-N 3.08Å
116K26.6Very low30.3Very low191 Ų191137.6 Ų137.683%0.8372%0.721SS**  trans-61.5111.1162.8-68.3-176.9178.9-178.90107P114 S118P114-K116 PolarHBondContact O-N 3.37Å; K116-S118 PolarHBondContact O-N 3.22Å; K116-S118 VanDerWaalsContact O-N 3.09Å
117Y27.2Very low29.9Very low163 Ų163140.4 Ų140.464%0.63974%0.74SS**  trans-62.6110.3157.9-79.1-86.8000107.1V115 L119 F594V115-Y117 PolarHBondContact O-N 3.17Å; V115-Y117 VanDerWaalsContact O-N 3.08Å; Y117-L119 PolarHBondContact O-N 2.86Å; Y117-L119 VanDerWaalsContact O-N 3.14Å; Y117-F594 HydrophobicContact CE1-CZ 4.48Å; Y117-F594 AromaticContact CE2-CZ 3.99Å; Y117-F594 HydrophobicContact CE2-CZ 3.99Å; Y117-F594 AromaticContact CZ-CZ 3.74Å; Y117-F594 WeakPolarHBondContact OH-CZ 3.35Å
118S26Very low29.9Very low107 Ų107142.9 Ų142.975%0.74875%0.749SS**  trans-63.3113.2162.7-74.80000107.4K116 A120K116-S118 PolarHBondContact O-N 3.22Å; K116-S118 VanDerWaalsContact O-N 3.09Å; S118-A120 PolarHBondContact O-N 2.84Å
119L26.8Very low30Very low181 Ų181145.4 Ų145.495%0.94876%0.76SS**  trans-66.882.6164.1-77163.1000108Y117Y117-L119 PolarHBondContact O-N 2.86Å; Y117-L119 VanDerWaalsContact O-N 3.14Å
120A28Very low30.3Very low66 Ų66145.5 Ų145.555%0.54576%0.76SS.*  trans-149.148.6-179.700000110S118S118-A120 PolarHBondContact O-N 2.84Å
121H29.1Very low30.8Very low202 Ų202146 Ų14694%0.93576%0.762SS**  trans-16549.9155.6-81.5-50.5000109.7
122H29.2Very low31.2Very low166 Ų166143.1 Ų143.177%0.76977%0.766SS**  trans-90.2136.5135.8-141-112.2000101.7
123E28.8Very low31.4Very low162 Ų162144.7 Ų144.776%0.75778%0.78SS**  cis-149.3144.133.5-72.9143.9156.800108.6
124D30.4Very low32.1Very low163 Ų163145.2 Ų145.287%0.87278%0.783SS**  trans-167.6150.4143.4-113.6-32.1000111.9
125M29.6Very low32.5Very low174 Ų174143.3 Ų143.386%0.85779%0.786SS**SBendtrans5980.7179.3-59.9-163.373.300117.1
126L34.9Very low32.9Very low169 Ų169146.3 Ų146.389%0.88579%0.791SS**  -172.294.8124.3-94.1-169.5000109.8
127Q35.2Very low33.3Very low187 Ų187146.2 Ų146.287%0.87479%0.785SS**  trans174.9115.9135.2-97.2158.12.700113.1
128D35.1Very low33.9Very low152 Ų152142.7 Ų142.781%0.81379%0.785SS**  trans43.5155.1142.1-87.3-58.5000126.1
129D38.9Very low34.3Very low134 Ų134146.6 Ų146.672%0.71779%0.788SS**  trans7893.3159-82.5-51.8000122
130S38.6Very low34.9Very low94 Ų94142.8 Ų142.866%0.65778%0.777SS**  64.4103.4109.9-57.70000120.1
131L39.2Very low35.4Very low169 Ų169145.2 Ų145.289%0.88579%0.79SS**  153.3131.9115.8-80.8167.5000113.3
132A40.1Very low35.7Very low100 Ų100139.7 Ų139.783%0.82679%0.788SS**  trans56.6143.2147.600000120.1
133D35.3Very low35.9Very low146 Ų146136 Ų13678%0.78179%0.794SS**  cis-165.2160-2.5176.928000109.2
134S40.1Very low36.1Very low100 Ų100131.7 Ų131.770%0.69979%0.793SS**  trans54.8106.4160.368.90000119.2
135G35.9Very low36.6Very low82 Ų82130.9 Ų130.985%0.84579%0.794SS**  108.6155.295.100000111.5
136F35.2Very low37.2Very low164 Ų164128.8 Ų128.872%0.71979%0.794SS**  cis-166.9124.35.4173.7-92.7000110.9
137R36.3Very low37.2Very low189 Ų189124.3 Ų124.371%0.71379%0.788SS**  trans68.6121.2155.6-63.1-165.8-166.7-170.24.6120.7
138S38.4Very low37.2Very low90 Ų90123.1 Ų123.163%0.62979%0.788SS**  86.813285-54.40000111.9
139F35.5Very low37.3Very low189 Ų189122.9 Ų122.983%0.82979%0.792SS**  -152.5136.756.7-80-87.9000110.4
140S39.2Very low36.9Very low101 Ų101126.6 Ų126.671%0.70680%0.796SS**  69.6132.290.5-53.20000114.6
141S39.1Very low36.8Very low117 Ų117130.4 Ų130.482%0.81881%0.808SS**  cis-164.1153.38.8-83.60000113.5
142G35.1Very low36.4Very low86 Ų86127.1 Ų127.189%0.88780%0.795SS**  trans70.3145.2148.500000119.5
143G32.6Very low36.2Very low88 Ų88133.4 Ų133.491%0.90780%0.799SS**  cis130.2119.3-4.400000113.3
144G33.6Very low36.1Very low72 Ų72129 Ų12974%0.74279%0.789SS**  trans135.589.9165.300000118.5
145T41.5Very low36Very low145 Ų145129.5 Ų129.589%0.8979%0.792SS**  trans14.6159.9138.245.20000124.8
146P41.3Very low36Very low131 Ų131133.7 Ų133.785%0.85179%0.79SS**  trans-105.2177-158.442.4-36.9000116.6
147G35.9Very low36.2Very low74 Ų74133.9 Ų133.976%0.76380%0.795SS**  trans-169.3148.6168.300000113.8
148D34Very low36.1Very low163 Ų163131.8 Ų131.887%0.87280%0.798SS**  trans-63.6150.7-174.7-71.1-71.8000115.5
149T37.2Very low35.8Very low146 Ų146132.2 Ų132.290%0.89680%0.801SS**  trans-154.2133.5132.5-20.70000113.6
150R31.7Very low36Very low212 Ų212127.3 Ų127.380%0.879%0.79SS**  trans-98.7135.6177.8165.3-175.2175.6168-0.4110T152R150-T152 HydrophobicContact CG-CG2 4.39Å
151L35.1Very low35.7Very low175 Ų175132.6 Ų132.692%0.91680%0.8SS**  trans-136.6145.6161.3-87.6176.2000111.9
152T31.5Very low35.3Very low100 Ų100129.9 Ų129.961%0.61379%0.791SS**  trans-127153.3-164.245.60000111.4R150R150-T152 HydrophobicContact CG-CG2 4.39Å
153Y34.8Very low35.3Very low231 Ų231131.5 Ų131.591%0.90679%0.789SS**  trans-147.7135.8155-148.3-100.5000111.9
154G33.9Very low35.5Very low54 Ų54133.7 Ų133.756%0.55779%0.785SS**  trans-88-166.2175.900000112.9
155S39.1Very low35.3Very low111 Ų111133.5 Ų133.578%0.77678%0.783SS**  cis-157.2174.922-61.40000113.5
156Q35.2Very low34.9Very low169 Ų169138.8 Ų138.879%0.7979%0.787SS**  trans-40.1167.8175.2-64.4148-72.700116.6
157M38.8Very low34.3Very low169 Ų169143 Ų14383%0.83379%0.786SS**  -176.714858.649.9-136.7143.100116.3
158D33.6Very low34.1Very low145 Ų145146.2 Ų146.278%0.77579%0.79SS**  trans53.9125148.5-66.5-60.2000122.4
159S32.5Very low33.8Very low98 Ų98146 Ų14669%0.68578%0.784SS**  77143.767.61040000113
160S39.4Very low33.8Very low86 Ų86144 Ų14460%0.60177%0.774SS**  cis-162.8178.717.7-78.20000112.4
161F33.5Very low33.8Very low212 Ų212139.7 Ų139.793%0.9378%0.776SS**  trans69.4143.3163.9-64.1-82.3000119.8
162G31.6Very low33.5Very low61 Ų61141.4 Ų141.463%0.62977%0.772SS**  cis151.2137.1-11.200000114.6
163S35Very low33.6Very low119 Ų119146.1 Ų146.183%0.83279%0.787SS**  trans64.5155162.1-63.20000117.6
164T35.4Very low33.3Very low134 Ų134140.2 Ų140.282%0.82278%0.78SS**  cis-163.8145-8.620.20000104
165G29.4Very low33.4Very low69 Ų69142.9 Ų142.971%0.71179%0.787SS**  cis105.710243.800000110.8
166R34.5Very low33.2Very low256 Ų256147.2 Ų147.297%0.96680%0.795SS**  trans-165.7136.1144.4-112.6175-162.3-119.71.7114.1
167R27.2Very low33.1Very low218 Ų218148.9 Ų148.982%0.82380%0.799SS**  trans-98.3140.7174.8166.1-163.2-76.5-164.7-5.9109
168V33Very low32.8Very low143 Ų143146.1 Ų146.187%0.86779%0.794SS**  trans-139.8140151.4-177.20000107.6
169E26.8Very low32.7Very low159 Ų159146.5 Ų146.574%0.74380%0.795SS**  trans-129.3-176.3-173.9-123.7-138.214300110.2
170P37Very low33Very low104 Ų104151.1 Ų151.168%0.67580%0.803SS**  -105.6179.6-123.342.5-37.4000114.7
171S33.1Very low32.8Very low121 Ų121152 Ų15285%0.84680%0.804SS**  trans-135.1135.5163-169.40000112.3
172Y28.5Very low32.7Very low210 Ų210146.1 Ų146.182%0.82480%0.795SS**  trans-75.6143.1176.5-93.8-119.9000111.9
173Q33.3Very low33.1Very low199 Ų199148.9 Ų148.993%0.9380%0.795SS**  trans-161.6144.5135-110.6155.41.700112.7
174S28.9Very low33.6Very low108 Ų108147.9 Ų147.976%0.75579%0.789SS**  trans-132.7178.9-178.8-124.70000107.6
175P35.5Very low33.7Very low110 Ų110150.9 Ų150.971%0.71479%0.786SS**  cis-135.2141.2-36.531.7-15.1000112.3
176Q34.8Very low34.3Very low202 Ų202153.6 Ų153.694%0.94478%0.784SS**  trans-141.7126.7165.5-69-167.8-10.300113.6
177K32.5Very low34.9Very low203 Ų203152.3 Ų152.388%0.88378%0.779SS**  trans-80.3149.5165.1-65.8-178.1175.6178.80108.3
178P33.6Very low35.5Very low112 Ų112150.9 Ų150.973%0.72778%0.782SS**  -148.4151.580.237.1-18.4000117.3
179I31.9Very low35.8Very low153 Ų153148.3 Ų148.379%0.78577%0.766SS**  trans27.7115.1138.4-51.9169.3000117.5
180K37.9Very low36Very low195 Ų195144.8 Ų144.885%0.84877%0.772SS**  trans-160.9115.2140.8-101.8139.9-168.2-177.20112.6
181T35.4Very low35.8Very low103 Ų103143.2 Ų143.263%0.63278%0.775SS**  trans36.3137.614145.60000121.7D183T181-D183 PolarHBondContact O-N 3.45Å
182A31.6Very low36Very low90 Ų90144.8 Ų144.874%0.74477%0.773SS**G310 helixtrans-67.92-175.800000116S184A182-S184 VanDerWaalsContact C-N 3.3Å; A182-S184 PolarHBondContact O-N 2.97Å
183D40.2Very low36.2Very low118 Ų118145.2 Ų145.263%0.63178%0.78SS**G310 helixtrans-74.3-13.1-177.1-63-83.3000114.5T181T181-D183 PolarHBondContact O-N 3.45Å
184S45.8Very low36.1Very low99 Ų99139.1 Ų139.169%0.69277%0.77SS**G310 helixtrans-84.1-15.3-177.1-162.80000114.6A182A182-S184 VanDerWaalsContact C-N 3.3Å; A182-S184 PolarHBondContact O-N 2.97Å
185Y36.4Very low36.2Very low196 Ų196140.9 Ų140.977%0.76978%0.777SS**SBendtrans-89.6-18.9-179.3-124.8-100.8000113.1R187 T189Y185-R187 VanDerWaalsContact C-N 3.26Å; Y185-R187 PolarHBondContact O-N 3.28Å; Y185-T189 PolarHBondContact O-OG1 3.42Å
186L43.5Very low36.2Very low127 Ų127143.2 Ų143.267%0.66578%0.783SS**THydrogen-bonded Turntrans-81.13.6-179-83.8161.6000114.4
187R45.8Very low36.2Very low229 Ų229138.6 Ų138.686%0.86477%0.771SS**THydrogen-bonded Turntrans-106.2-13.7-179.5-78.9-173.6163.2-158.6-6115.4Y185Y185-R187 VanDerWaalsContact C-N 3.26Å; Y185-R187 PolarHBondContact O-N 3.28Å
188E40Very low36.1Very low188 Ų188134.4 Ų134.488%0.87977%0.767SS**THydrogen-bonded Turntrans-109.3-15.9177-69.3-173.4144.200113.6
189T38.6Very low36.3Very low89 Ų89137.5 Ų137.555%0.54678%0.777SS.*SBendtrans-106100.2168.8600000109.6Y185 G191Y185-T189 PolarHBondContact O-OG1 3.42Å; T189-G191 PolarHBondContact O-N 2.89Å
190G32.2Very low36.3Very low84 Ų84139.4 Ų139.487%0.86678%0.782SS**  trans-54.5104.1-169.200000114.9
191G32.6Very low36.3Very low71 Ų71140 Ų14073%0.73279%0.785SS**  trans-77.3134167.100000110.9T189T189-G191 PolarHBondContact O-N 2.89Å
192L37.2Very low36.1Very low155 Ų155141.6 Ų141.681%0.81280%0.795SS**  trans-13374-171.4-159.1139.3000111.8
193F31.6Very low36.4Very low218 Ų218146.3 Ų146.396%0.95680%0.801SS**  trans-165.5110.9156.3-96.1-68.7000108.8
194G32.4Very low36.3Very low71 Ų71147.7 Ų147.773%0.73280%0.804SS**  trans163.775.7-178.900000115.1
195T31.7Very low35.8Very low145 Ų145146.3 Ų146.389%0.8979%0.792SS**  trans9.5121.3153.655.60000119.6
196D35.4Very low36.3Very low160 Ų160141.9 Ų141.986%0.85679%0.79SS**  trans-125.9130.4157.1-139-30.5000108.6
197P33.6Very low36.5Very low104 Ų104142.9 Ų142.968%0.67579%0.789SS**  trans-89.9147.7-176.533.4-31.2000112.5
198S31.5Very low36.4Very low116 Ų116134.5 Ų134.581%0.81176%0.761SS**  trans84.790.6176-39.20000116.1
199L36.9Very low36.9Very low177 Ų177132.8 Ų132.893%0.92775%0.753SS**  trans-157.2115.3142.9-112.2155.7000110.9K201L199-K201 PolarHBondContact O-N 3.48Å
200Q31.9Very low37.3Very low193 Ų193130.9 Ų130.990%0.90274%0.744SS**  trans-86.3104.7178.2-68171.2-15.800110.3
201K37.5Very low38.4Very low208 Ų208132.6 Ų132.690%0.90473%0.729SS**  trans-162.6141.2144.9-120.3173.1-179.1-178.50112.8L199L199-K201 PolarHBondContact O-N 3.48Å
202T31.3Very low39.4Very low136 Ų136133.8 Ų133.883%0.83472%0.722SS**  trans-95.6110.3-169.4-48.90000110.9
203E37.5Very low40.5Very low189 Ų189129 Ų12988%0.88370%0.697SS**  trans-134129.1163.7-68.2-166.5160.100110.3
204Q40Very low42.1Very low147 Ų147125.7 Ų125.769%0.68768%0.678SS**  trans-82.6142.5-176.2-79.1-177.3-1.100111.6L208Q204-L208 HydrophobicContact CB-CD1 4.12Å; Q204-L208 HydrophobicContact CG-CD1 4.21Å
205P34.5Very low43.5Very low69 Ų69127.6 Ų127.645%0.44867%0.671SS.*  trans-66.4144.4175.8-20.733.5000113.2F207 L208P205-F207 HydrophobicContact CB-CD1 3.69Å; P205-F207 HydrophobicContact CB-CE1 3.28Å; P205-F207 HydrophobicContact CB-CE2 4.26Å; P205-F207 HydrophobicContact CB-CG 4.36Å; P205-F207 HydrophobicContact CB-CZ 3.6Å; P205-F207 HydrophobicContact CG-CE1 3.85Å; P205-F207 HydrophobicContact CG-CZ 3.78Å; P205-F207 PolarHBondContact O-N 2.88Å; P205-L208 PolarHBondContact O-N 2.96Å
206S45.7Very low45Very low103 Ų103124.3 Ų124.372%0.7265%0.647SS**G310 helixtrans-64.2-9.4-172.448.30000116.2L208 H209S206-L208 PolarHBondContact O-N 2.93Å; S206-H209 PolarHBondContact O-N 3.3Å
207F48.2Very low46.2Very low149 Ų149123.9 Ų123.965%0.65463%0.633SS**G310 helixtrans-68.5-14173.953.6-112.1000114.1P205 H209P205-F207 HydrophobicContact CB-CD1 3.69Å; P205-F207 HydrophobicContact CB-CE1 3.28Å; P205-F207 HydrophobicContact CB-CE2 4.26Å; P205-F207 HydrophobicContact CB-CG 4.36Å; P205-F207 HydrophobicContact CB-CZ 3.6Å; P205-F207 HydrophobicContact CG-CE1 3.85Å; P205-F207 HydrophobicContact CG-CZ 3.78Å; P205-F207 PolarHBondContact O-N 2.88Å; F207-H209 PolarHBondContact O-N 3.04Å
208L45.1Very low47.5Very low52 Ų52123.4 Ų123.427%0.27262%0.622SS.*G310 helixtrans-75.1-3.1172.2-77.4164.6000114.2Q204 P205 S206 L213Q204-L208 HydrophobicContact CB-CD1 4.12Å; Q204-L208 HydrophobicContact CG-CD1 4.21Å; P205-L208 PolarHBondContact O-N 2.96Å; S206-L208 PolarHBondContact O-N 2.93Å; L208-L213 HydrophobicContact CD2-CD1 4.35Å
209H48.7Very low48.8Very low152 Ų152122.3 Ų122.370%0.70461%0.611SS**G310 helixtrans-101.119.6179.5-70.184.2000114.2S206 F207S206-H209 PolarHBondContact O-N 3.3Å; F207-H209 PolarHBondContact O-N 3.04Å
210S47.9Very low49.6Very low50 Ų50120 Ų12035%0.3560%0.595SS.*  trans-78.3127.5172.353.80000111T212 L213 R214S210-T212 PolarHBondContact O-N 3.44Å; S210-L213 WeakPolarHBondContact O-CB 3.39Å; S210-L213 PolarHBondContact O-N 3.45Å; S210-R214 PolarHBondContact O-N 3.25Å
211E54.8Low50.4Low120 Ų120113.8 Ų113.856%0.56158%0.583SS**Hα-helixtrans-50.5-32.3176-13664-14400112.3L213 R214 L215E211-L213 PolarHBondContact O-N 2.88Å; E211-R214 WeakPolarHBondContact O-CB 3.44Å; E211-R214 PolarHBondContact O-N 2.79Å; E211-R214 IonicContact OE1-NH1 2.69Å; E211-L215 PolarHBondContact O-N 3.01Å
212T54.1Low50.8Low95 Ų95113.8 Ų113.858%0.58358%0.577SS**Hα-helixtrans-57.4-41.7174-32.50000113.2S210 R214 I216S210-T212 PolarHBondContact O-N 3.44Å; T212-R214 VanDerWaalsContact C-N 3.35Å; T212-I216 HydrophobicContact CG2-CD1 4.4Å; T212-I216 WeakPolarHBondContact O-CD1 3.39Å; T212-I216 VanDerWaalsContact O-CG1 3.23Å; T212-I216 WeakPolarHBondContact O-CG1 3.05Å; T212-I216 PolarHBondContact O-N 3.07Å; T212-I216 VanDerWaalsContact O-N 3.08Å
213L59.8Low51.5Low54 Ų54114.3 Ų114.328%0.28358%0.575SS.*Hα-helixtrans-74.2-28.6-180-116.5167.8000112.2L208 S210 E211 R217L208-L213 HydrophobicContact CD2-CD1 4.35Å; S210-L213 WeakPolarHBondContact O-CB 3.39Å; S210-L213 PolarHBondContact O-N 3.45Å; E211-L213 PolarHBondContact O-N 2.88Å; L213-R217 WeakPolarHBondContact O-CG 3.23Å; L213-R217 PolarHBondContact O-N 3.27Å
214R65.5Low51.5Low149 Ų149113.7 Ų113.756%0.56257%0.572SS**Hα-helixtrans-70-47.2172.9-177.4179.9174.7177.95111S210 E211 T212 I216 R217 E218S210-R214 PolarHBondContact O-N 3.25Å; E211-R214 WeakPolarHBondContact O-CB 3.44Å; E211-R214 PolarHBondContact O-N 2.79Å; E211-R214 IonicContact OE1-NH1 2.69Å; T212-R214 VanDerWaalsContact C-N 3.35Å; R214-I216 VanDerWaalsContact C-N 3.34Å; R214-I216 PolarHBondContact O-N 3.34Å; R214-R217 PolarHBondContact O-N 3.2Å; R214-E218 HydrophobicContact CG-CG 4.48Å; R214-E218 VanDerWaalsContact CG-OE1 3.3Å; R214-E218 WeakPolarHBondContact CG-OE1 3.39Å; R214-E218 IonicContact CZ-OE1 3.1Å; R214-E218 IonicContact NE-OE1 2.7Å; R214-E218 PolarHBondContact NE-OE1 3.37Å; R214-E218 IonicContact NH2-OE1 2.7Å; R214-E218 WeakPolarHBondContact O-CB 3.25Å; R214-E218 WeakPolarHBondContact O-CG 3.39Å; R214-E218 PolarHBondContact O-N 3.47Å
215L62.3Low51.2Low111 Ų111114.8 Ų114.858%0.58158%0.577SS**Hα-helixtrans-57.2-43.9173.8-84.6155.9000112.5E211 E218 T219E211-L215 PolarHBondContact O-N 3.01Å; L215-E218 PolarHBondContact O-N 3.11Å; L215-T219 PolarHBondContact O-N 2.84Å; L215-T219 PolarHBondContact O-OG1 3.17Å; L215-T219 VanDerWaalsContact O-OG1 3.09Å
216I62.2Low51.5Low77 Ų77119.7 Ų119.740%0.39559%0.594SS.*Hα-helixtrans-61.7-47.3177.5-69.2162.5000111.2T212 R214 E218 T219 E220T212-I216 HydrophobicContact CG2-CD1 4.4Å; T212-I216 WeakPolarHBondContact O-CD1 3.39Å; T212-I216 VanDerWaalsContact O-CG1 3.23Å; T212-I216 WeakPolarHBondContact O-CG1 3.05Å; T212-I216 PolarHBondContact O-N 3.07Å; T212-I216 VanDerWaalsContact O-N 3.08Å; R214-I216 VanDerWaalsContact C-N 3.34Å; R214-I216 PolarHBondContact O-N 3.34Å; I216-E218 PolarHBondContact O-N 3.39Å; I216-T219 WeakPolarHBondContact CA-OG1 3.35Å; I216-T219 PolarHBondContact O-N 3.06Å; I216-T219 PolarHBondContact O-OG1 3.46Å; I216-E220 HydrophobicContact CG2-CG 4.49Å; I216-E220 WeakPolarHBondContact O-CG 3.27Å; I216-E220 PolarHBondContact O-N 3.39Å
217R62.2Low50.9Low150 Ų150118.2 Ų118.257%0.56660%0.595SS**Hα-helixtrans-68.2-33.5178.7-72.6174.9175.6171-0.4113.4L213 R214 T219 E220 G221L213-R217 WeakPolarHBondContact O-CG 3.23Å; L213-R217 PolarHBondContact O-N 3.27Å; R214-R217 PolarHBondContact O-N 3.2Å; R217-T219 VanDerWaalsContact C-N 3.3Å; R217-E220 PolarHBondContact O-N 3.06Å; R217-G221 PolarHBondContact O-N 3.05Å
218E60.1Low50.2Low94 Ų94123.5 Ų123.544%0.43961%0.61SS.*Hα-helixtrans-70.2-25.3174.4-73.9177.7-16500112.4R214 L215 I216R214-E218 HydrophobicContact CG-CG 4.48Å; R214-E218 VanDerWaalsContact CG-OE1 3.3Å; R214-E218 WeakPolarHBondContact CG-OE1 3.39Å; R214-E218 IonicContact CZ-OE1 3.1Å; R214-E218 IonicContact NE-OE1 2.7Å; R214-E218 PolarHBondContact NE-OE1 3.37Å; R214-E218 IonicContact NH2-OE1 2.7Å; R214-E218 WeakPolarHBondContact O-CB 3.25Å; R214-E218 WeakPolarHBondContact O-CG 3.39Å; R214-E218 PolarHBondContact O-N 3.47Å; L215-E218 PolarHBondContact O-N 3.11Å; I216-E218 PolarHBondContact O-N 3.39Å
219T58.9Low49.6Very low94 Ų94124.9 Ų124.958%0.57764%0.637SS**Hα-helixtrans-80.4-37.3168.843.90000114L215 I216 R217 G221L215-T219 PolarHBondContact O-N 2.84Å; L215-T219 PolarHBondContact O-OG1 3.17Å; L215-T219 VanDerWaalsContact O-OG1 3.09Å; I216-T219 WeakPolarHBondContact CA-OG1 3.35Å; I216-T219 PolarHBondContact O-N 3.06Å; I216-T219 PolarHBondContact O-OG1 3.46Å; R217-T219 VanDerWaalsContact C-N 3.3Å; T219-G221 VanDerWaalsContact C-N 3.3Å; T219-G221 PolarHBondContact O-N 3.11Å
220E53.6Low49.1Very low128 Ų128126.6 Ų126.660%0.59865%0.645SS**Hα-helixtrans-73.8-19.9-179.2-71174.2157.700113.4I216 R217I216-E220 HydrophobicContact CG2-CG 4.49Å; I216-E220 WeakPolarHBondContact O-CG 3.27Å; I216-E220 PolarHBondContact O-N 3.39Å; R217-E220 PolarHBondContact O-N 3.06Å
221G47.6Very low48.9Very low62 Ų62128.8 Ų128.864%0.63966%0.658SS**THydrogen-bonded Turntrans-87.10.6-175.100000117.1R217 T219R217-G221 PolarHBondContact O-N 3.05Å; T219-G221 VanDerWaalsContact C-N 3.3Å; T219-G221 PolarHBondContact O-N 3.11Å
222R47Very low47.9Very low208 Ų208127.8 Ų127.879%0.78566%0.664SS**SBendtrans-106.1-9.4-176.4-65.5-169.4-170.2-170.43.7115.5
223D44.8Very low47.1Very low148 Ų148129.5 Ų129.579%0.79168%0.675SS**SBendtrans-102.117.8-173.2-65.9-26.6000113.8
224Q37.7Very low46.2Very low176 Ų176134.8 Ų134.882%0.82270%0.698SS**  trans-114.966.3178-70.8-171.611.100113.3
225E35.3Very low45Very low169 Ų169132 Ų13279%0.7970%0.699SS**  trans-163.3151.8155.5-119.3169.8-155.300111.3
226H41Very low43.7Very low172 Ų172133.2 Ų133.280%0.79671%0.705SS**  trans83.163.2177.1-50.989.1000119.6
227G31.9Very low42.6Very low72 Ų72137.1 Ų137.174%0.74272%0.719SS**  6899.8102.200000122.1
228R33Very low41.4Very low260 Ų260138.5 Ų138.598%0.98173%0.732SS**  trans45.3125.5136.8-58.3-176-178.3-157.21.1121.1
229G34.1Very low40.4Very low81 Ų81137.5 Ų137.584%0.83575%0.747SS**  trans155.485.4149.500000118
230H37.8Very low39.5Very low188 Ų188138.4 Ų138.487%0.8775%0.754SS**  trans-81.8176.6167.7-122.1-130.6000110.6
231P42.4Very low38.5Very low96 Ų96143.8 Ų143.862%0.62377%0.769SS**  cis-140.3-174.6-42.531.2-9.4000114.2
232S33.9Very low37.8Very low99 Ų99144.3 Ų144.369%0.69277%0.774SS**  138.4132.8121.6-74.50000117.6
233V37.2Very low37.2Very low132 Ų132139 Ų13980%0.878%0.775SS**  trans67.8135.3137.8168.90000117.7
234E41.6Very low36.8Very low164 Ų164140.7 Ų140.777%0.76678%0.778SS**  cis-157.5168-10-105.2-83.4102.100106.8
235P40.1Very low36.6Very low90 Ų90141.6 Ų141.658%0.58478%0.78SS**  trans-96.9178-169.338.5-34.3000113.8
236I35.4Very low36.6Very low137 Ų137137.3 Ų137.370%0.70378%0.78SS**  177.6123.3128.2-95.4162.1000115.5
237K39.5Very low36.3Very low159 Ų159138.5 Ų138.569%0.69179%0.787SS**  trans62.8120.4142.4-66.1178.2-166.2171.70124.5
238Q37.5Very low36.6Very low179 Ų179138.7 Ų138.784%0.83679%0.788SS**  80.6122.8120.4-68.8170.9-3.600121.8
239G37.6Very low36.7Very low73 Ų73136 Ų13675%0.75379%0.787SS**  130.9132.2128.600000115.6
240P40Very low37Very low113 Ų113144 Ų14473%0.73479%0.792SS**  trans-123.7161.2-160.739.8-25.8000116.5
241R33.9Very low37.2Very low242 Ų242144.2 Ų144.291%0.91380%0.795SS**  trans148.3150.1133.7-80.7164.7-159.2-113.25.6112.9
242G32.4Very low36.8Very low73 Ų73144.3 Ų144.375%0.75381%0.805SS**  trans83.494.2167.900000113.4
243A34.8Very low37.1Very low97 Ų97150.8 Ų150.880%0.80281%0.814SS**  70.9102.27400000113.3
244E35.3Very low37.5Very low182 Ų182151.6 Ų151.685%0.8582%0.819SS**  173.7148.5116.5-90.6-179.8156.200112.9
245F33.8Very low37.7Very low196 Ų196150.3 Ų150.386%0.8682%0.823SS**  trans-2.1138.2170.1-72.8-98.1000122.9
246G36.2Very low38.9Very low78 Ų78149.7 Ų149.780%0.80483%0.833SS**  trans-179.6105162.500000112.6
247E34.1Very low40.4Very low198 Ų198145.2 Ų145.293%0.92582%0.816SS**  trans-72.9140.7-178.4-82.6154.980.600113.8
248G37.5Very low42.4Very low75 Ų75139.3 Ų139.377%0.77379%0.794SS**  trans-165.7107.7175.200000111.6R250G248-R250 PolarHBondContact O-N 2.93Å
249Q36.8Very low44.9Very low204 Ų204136.5 Ų136.595%0.95378%0.781SS**  trans-71.7121.2-170.2-68.6163.2-18.700113.3
250R38.5Very low47.5Very low250 Ų250133.1 Ų133.194%0.94375%0.746SS**  trans-151141.6147.3-135.3170179.6174-1.2111.1G248G248-R250 PolarHBondContact O-N 2.93Å
251M43Very low49.8Very low191 Ų191134.2 Ų134.294%0.94174%0.736SS**PPolyproline II helixtrans-75.2154.7-155.6-65.9169176.900114.8
252A34.3Very low52.3Low99 Ų99126 Ų12682%0.81872%0.715SS**PPolyproline II helixtrans-58.1130.9-162.900000116.3
253R39.2Very low55.1Low234 Ų234125.1 Ų125.188%0.88370%0.697SS**PPolyproline II helixtrans-89121.1152.5-83.1176.7152.8-176.5-7.8108.5T255R253-T255 PolarHBondContact O-N 3.23Å
254T45.5Very low57.5Low149 Ų149123.2 Ų123.291%0.91469%0.688SS**PPolyproline II helixtrans-71.5124169.238.90000110.2
255T45.8Very low60Low137 Ų137123.5 Ų123.584%0.8468%0.681SS**PPolyproline II helixtrans-104150.9-171.139.50000112.3R253R253-T255 PolarHBondContact O-N 3.23Å
256G65.1Low62.6Low78 Ų78118.9 Ų118.980%0.80466%0.662SS**  trans112.313.6145.300000120.9
257A68.5Low65Low42 Ų42115.4 Ų115.435%0.34763%0.625SS.*PPolyproline II helixtrans-77.312817200000111.7Q266 F268A257-Q266 HydrophobicContact CB-CB 4.25Å; A257-Q266 HydrophobicContact CB-CG 4.41Å; A257-F268 HydrophobicContact CB-CE1 4.36Å
258P81.7Confident67.2Low35 Ų35113.7 Ų113.723%0.22762%0.615CS.*PPolyproline II helixtrans-74.6140.4179.728.9-33.1000112.1I267 F271 N278P258-I267 WeakPolarHBondContact O-CG1 3.43Å; P258-I267 PolarHBondContact O-N 3.14Å; P258-F271 HydrophobicContact CG-CD1 4.2Å; P258-F271 HydrophobicContact CG-CE1 4.14Å; P258-F271 HydrophobicContact CG-CZ 4.45Å; P258-N278 HydrophobicContact CB-CB 4.31Å
259E89.4Confident69.2Low121 Ų121113 Ų11357%0.56561%0.608SS**BIsolated β-bridgetrans-89.8143.2179.2-68.2179.2178.400112.9Y261 Q266E259-Y261 PolarHBondContact O-N 3.26Å; E259-Q266 HydrophobicContact CG-CG 4.13Å
260C91.4Very high71.3Confident1 Ų1109.7 Ų109.71%0.00760%0.601CS.*BIsolated β-bridgetrans-82.1110.9177.4175.30000111.9S262 C263 G264 R265 I267 N278 H280 C283C260-S262 PolarHBondContact O-N 3.03Å; C260-C263 PolarHBondContact O-N 3.09Å; C260-C263 PolarHBondContact SG-SG 3.49Å; C260-G264 PolarHBondContact O-N 2.9Å; C260-R265 WeakPolarHBondContact CB-O 3.28Å; C260-R265 PolarHBondContact N-O 2.84Å; C260-I267 HydrophobicContact CB-CD1 3.86Å; C260-I267 HydrophobicContact CB-CG1 3.68Å; C260-N278 CarbonylContact C-O 3.52Å; C260-N278 VanDerWaalsContact CA-O 3.31Å; C260-N278 WeakPolarHBondContact CA-O 3.42Å; C260-H280 VanDerWaalsContact CB-CE1 3.4Å; C260-H280 WeakPolarHBondContact CB-CE1 3.49Å; C260-H280 WeakPolarHBondContact CB-ND1 3.34Å; C260-H280 PolarHBondContact SG-N 3.49Å; C260-H280 VanDerWaalsContact SG-N 3.41Å; C260-H280 PolarHBondContact SG-ND1 3.41Å; C260-C283 VanDerWaalsContact SG-SG 3.6Å
261Y89.5Confident73.7Confident137 Ų137102.1 Ų102.154%0.53758%0.575SS.*THydrogen-bonded Turntrans-54.5-30.4-179.5-170.4-92.5000113.7E259 N277 N278 Y279E259-Y261 PolarHBondContact O-N 3.26Å; Y261-N277 HydrophobicContact CD2-CB 4.25Å; Y261-N277 VanDerWaalsContact CD2-CG 3.42Å; Y261-N277 WeakPolarHBondContact CD2-OD1 3.47Å; Y261-N277 HydrophobicContact CG-CB 4Å; Y261-N278 PolarHBondContact N-O 3.5Å; Y261-Y279 HydrophobicContact CD1-CE1 4.17Å
262S86.6Confident75.8Confident68 Ų6894.3 Ų94.348%0.47654%0.539SS..THydrogen-bonded Turntrans-80.9-15.6179.21750000115.1C260C260-S262 PolarHBondContact O-N 3.03Å
263C89.3Confident78.3Confident55 Ų5595.9 Ų95.937%0.37253%0.527SS..THydrogen-bonded Turntrans-145.71.1-174.273.30000115.9C260 R265 H280C260-C263 PolarHBondContact O-N 3.09Å; C260-C263 PolarHBondContact SG-SG 3.49Å; C263-R265 PolarHBondContact O-N 3.15Å; C263-R265 VanDerWaalsContact O-N 3.11Å; C263-H280 VanDerWaalsContact SG-CE1 3.57Å; C263-H280 PolarHBondContact SG-ND1 2.9Å; C263-H280 VanDerWaalsContact SG-ND1 3.38Å
264G85.5Confident80.5Confident58 Ų5885.1 Ų85.160%0.59849%0.487SS*.SBendtrans67.74.817700000115.7C260C260-G264 PolarHBondContact O-N 2.9Å
265R88.1Confident82.2Confident188 Ų18882.4 Ų82.471%0.70947%0.474SS*.PPolyproline II helixtrans-95.4143.9179.9-62.6179.1-174.81720.2111.1C260 C263C260-R265 WeakPolarHBondContact CB-O 3.28Å; C260-R265 PolarHBondContact N-O 2.84Å; C263-R265 PolarHBondContact O-N 3.15Å; C263-R265 VanDerWaalsContact O-N 3.11Å
266Q88Confident84Confident99 Ų9982.6 Ų82.646%0.46347%0.47SS..BIsolated β-bridgetrans-60.6136.1171.3-69175.7-6.300110.7A257 E259 F268A257-Q266 HydrophobicContact CB-CB 4.25Å; A257-Q266 HydrophobicContact CB-CG 4.41Å; E259-Q266 HydrophobicContact CG-CG 4.13Å; Q266-F268 HydrophobicContact CB-CE2 3.89Å; Q266-F268 HydrophobicContact CB-CZ 4.1Å
267I86.5Confident85.1Confident5 Ų580.5 Ų80.53%0.02644%0.441CS..PPolyproline II helixtrans-95.5122.7-178.8-49.8162.3000109.3P258 C260 F271 N278P258-I267 WeakPolarHBondContact O-CG1 3.43Å; P258-I267 PolarHBondContact O-N 3.14Å; C260-I267 HydrophobicContact CB-CD1 3.86Å; C260-I267 HydrophobicContact CB-CG1 3.68Å; I267-F271 HydrophobicContact CB-CB 4.41Å; I267-F271 HydrophobicContact CD1-CB 3.78Å; I267-F271 HydrophobicContact CG2-CB 3.78Å; I267-N278 HydrophobicContact CD1-CB 3.7Å
268F81.4Confident86.2Confident162 Ų16280 Ų8071%0.71143%0.433SS*.  trans-107.7123.7172-60.2-82.4000109.2A257 Q266A257-F268 HydrophobicContact CB-CE1 4.36Å; Q266-F268 HydrophobicContact CB-CE2 3.89Å; Q266-F268 HydrophobicContact CB-CZ 4.1Å
269G79.4Confident86.6Confident61 Ų6178.6 Ų78.663%0.62942%0.423SS*.SBendtrans93.2-145.2-177.400000113.8F271G269-F271 PolarHBondContact O-N 3.31Å
270V81.6Confident86.7Confident133 Ų13374.8 Ų74.881%0.80641%0.405SS*.  trans-75121.6-172.4-175.70000111.1
271F87.3Confident86.5Confident91 Ų9176.6 Ų76.640%0.39942%0.417SS..EExtended strand (participates in β ladder)trans-114.4152.1176.259.9-85.6000112.1P258 I267 G269 K273 N278 Y279P258-F271 HydrophobicContact CG-CD1 4.2Å; P258-F271 HydrophobicContact CG-CE1 4.14Å; P258-F271 HydrophobicContact CG-CZ 4.45Å; I267-F271 HydrophobicContact CB-CB 4.41Å; I267-F271 HydrophobicContact CD1-CB 3.78Å; I267-F271 HydrophobicContact CG2-CB 3.78Å; G269-F271 PolarHBondContact O-N 3.31Å; F271-K273 HydrophobicContact CD2-CB 4.31Å; F271-K273 HydrophobicContact CE2-CB 4.21Å; F271-N278 HydrophobicContact CD2-CB 4.11Å; F271-N278 WeakPolarHBondContact CE2-OD1 3.19Å; F271-Y279 WeakPolarHBondContact CA-O 3.46Å
272C87.4Confident86.4Confident27 Ų2775.5 Ų75.518%0.18242%0.421CS..EExtended strand (participates in β ladder)trans-93.7118.3169.2-620000108.5Y279 F284C272-Y279 PolarHBondContact N-O 3.2Å; C272-Y279 PolarHBondContact O-N 3.09Å; C272-F284 HydrophobicContact CB-CB 3.85Å; C272-F284 HydrophobicContact CB-CD1 3.97Å; C272-F284 HydrophobicContact CB-CD2 3.91Å; C272-F284 HydrophobicContact CB-CG 3.61Å
273K87.6Confident86.6Confident132 Ų13273.1 Ų73.157%0.57440%0.404SS*.EExtended strand (participates in β ladder)trans-96.7128.7173.2-173.2175.4178.4-178.90109.9F271 S275F271-K273 HydrophobicContact CD2-CB 4.31Å; F271-K273 HydrophobicContact CE2-CB 4.21Å; K273-S275 WeakPolarHBondContact CE-O 3.5Å
274V85.6Confident86.7Confident8 Ų871 Ų715%0.04839%0.389CS..EExtended strand (participates in β ladder)trans-131.2118.1173.5168.90000109D276 N277 Y279 F284 H298 L300 L305V274-D276 PolarHBondContact O-N 3.46Å; V274-D276 VanDerWaalsContact O-N 3.12Å; V274-N277 PolarHBondContact N-O 2.97Å; V274-N277 PolarHBondContact O-N 3.41Å; V274-Y279 HydrophobicContact CB-CE2 4.17Å; V274-F284 HydrophobicContact CG2-CD2 4.4Å; V274-F284 HydrophobicContact CG2-CE2 3.4Å; V274-F284 VanDerWaalsContact CG2-CE2 3.4Å; V274-F284 HydrophobicContact CG2-CZ 3.74Å; V274-H298 WeakPolarHBondContact CG1-NE2 3.11Å; V274-H298 WeakPolarHBondContact CG2-NE2 3.17Å; V274-L300 HydrophobicContact CG1-CD1 4.35Å; V274-L305 HydrophobicContact CG1-CD2 4.47Å
275S81.1Confident87Confident92 Ų9272.8 Ų72.864%0.64338%0.38SS*.THydrogen-bonded Turntrans49.4-114.4-166.4-54.20000110K273K273-S275 WeakPolarHBondContact CE-O 3.5Å
276D82.6Confident87.3Confident141 Ų14164 Ų6475%0.75435%0.347SS*.THydrogen-bonded Turntrans-100.4-2.7179.1-59.8-57.8000114V274V274-D276 PolarHBondContact O-N 3.46Å; V274-D276 VanDerWaalsContact O-N 3.12Å
277N88.7Confident87.3Confident35 Ų3562.7 Ų62.719%0.18735%0.349CS..EExtended strand (participates in β ladder)trans-96.4134-177-69.2-19.3000111.6Y261 V274 Y279Y261-N277 HydrophobicContact CD2-CB 4.25Å; Y261-N277 VanDerWaalsContact CD2-CG 3.42Å; Y261-N277 WeakPolarHBondContact CD2-OD1 3.47Å; Y261-N277 HydrophobicContact CG-CB 4Å; V274-N277 PolarHBondContact N-O 2.97Å; V274-N277 PolarHBondContact O-N 3.41Å; N277-Y279 HydrophobicContact CB-CD2 4.39Å; N277-Y279 HydrophobicContact CB-CE2 3.48Å; N277-Y279 VanDerWaalsContact CB-CE2 3.48Å; N277-Y279 PolarHBondContact ND2-OH 3.11Å
278N91.2Very high87.4Confident32 Ų3266.3 Ų66.317%0.17137%0.371CS..EExtended strand (participates in β ladder)trans-97.9146.5171.6-50.2-65.9000110P258 C260 Y261 I267 F271P258-N278 HydrophobicContact CB-CB 4.31Å; C260-N278 CarbonylContact C-O 3.52Å; C260-N278 VanDerWaalsContact CA-O 3.31Å; C260-N278 WeakPolarHBondContact CA-O 3.42Å; Y261-N278 PolarHBondContact N-O 3.5Å; I267-N278 HydrophobicContact CD1-CB 3.7Å; F271-N278 HydrophobicContact CD2-CB 4.11Å; F271-N278 WeakPolarHBondContact CE2-OD1 3.19Å
279Y91.3Very high87.7Confident4 Ų460 Ų602%0.01635%0.347CS..EExtended strand (participates in β ladder)trans-137142.9179.4-60.7-93.5000110.2Y261 F271 C272 V274 N277 F284 L305Y261-Y279 HydrophobicContact CD1-CE1 4.17Å; F271-Y279 WeakPolarHBondContact CA-O 3.46Å; C272-Y279 PolarHBondContact N-O 3.2Å; C272-Y279 PolarHBondContact O-N 3.09Å; V274-Y279 HydrophobicContact CB-CE2 4.17Å; N277-Y279 HydrophobicContact CB-CD2 4.39Å; N277-Y279 HydrophobicContact CB-CE2 3.48Å; N277-Y279 VanDerWaalsContact CB-CE2 3.48Å; N277-Y279 PolarHBondContact ND2-OH 3.11Å; Y279-F284 HydrophobicContact CD2-CD2 4.32Å; Y279-F284 HydrophobicContact CG-CD2 4.32Å; Y279-L305 HydrophobicContact CD1-CD1 3.9Å; Y279-L305 HydrophobicContact CD2-CD1 4.39Å; Y279-L305 HydrophobicContact CE1-CD1 3.68Å; Y279-L305 HydrophobicContact CE1-CG 4.4Å; Y279-L305 HydrophobicContact CE2-CD1 4.19Å; Y279-L305 HydrophobicContact CG-CD1 4.26Å
280H91.2Very high88.1Confident42 Ų4259.2 Ų59.219%0.19434%0.338CS..EExtended strand (participates in β ladder)trans-57152.8164-6899000110.7C260 C263 D282 C283 F284C260-H280 VanDerWaalsContact CB-CE1 3.4Å; C260-H280 WeakPolarHBondContact CB-CE1 3.49Å; C260-H280 WeakPolarHBondContact CB-ND1 3.34Å; C260-H280 PolarHBondContact SG-N 3.49Å; C260-H280 VanDerWaalsContact SG-N 3.41Å; C260-H280 PolarHBondContact SG-ND1 3.41Å; C263-H280 VanDerWaalsContact SG-CE1 3.57Å; C263-H280 PolarHBondContact SG-ND1 2.9Å; C263-H280 VanDerWaalsContact SG-ND1 3.38Å; H280-D282 PolarHBondContact O-N 2.84Å; H280-C283 HydrophobicContact CB-CB 3.9Å; H280-C283 PolarHBondContact O-N 2.79Å; H280-F284 PolarHBondContact O-N 3.29Å
281S87.5Confident88.3Confident38 Ų3856.4 Ų56.427%0.26632%0.322SS..THydrogen-bonded Turntrans-41.9-34.9166.155.40000113.6K294S281-K294 WeakPolarHBondContact O-CE 3.35Å; S281-K294 PolarHBondContact O-NZ 2.89Å
282D87.5Confident88.4Confident114 Ų11454.3 Ų54.361%0.6132%0.319SS*.THydrogen-bonded Turntrans-107.7-10.6-170.5-41.7-24.3000112H280 K285H280-D282 PolarHBondContact O-N 2.84Å; D282-K285 WeakPolarHBondContact O-CD 3.39Å; D282-K285 WeakPolarHBondContact O-CE 3.46Å; D282-K285 PolarHBondContact O-NZ 2.96Å
283C90.3Very high88.4Confident19 Ų1953.2 Ų53.213%0.12831%0.311CS..THydrogen-bonded Turntrans-85.9-18.9166.5-71.70000111.9C260 H280 K285C260-C283 VanDerWaalsContact SG-SG 3.6Å; H280-C283 HydrophobicContact CB-CB 3.9Å; H280-C283 PolarHBondContact O-N 2.79Å; C283-K285 VanDerWaalsContact C-N 3.25Å; C283-K285 PolarHBondContact O-N 2.94Å
284F91.6Very high88Confident11 Ų1151 Ų515%0.04830%0.301CS..  trans-78.372.8178.3-163.6-116.7000112.1C272 V274 Y279 H280 S292 L293 K294 H298 L305C272-F284 HydrophobicContact CB-CB 3.85Å; C272-F284 HydrophobicContact CB-CD1 3.97Å; C272-F284 HydrophobicContact CB-CD2 3.91Å; C272-F284 HydrophobicContact CB-CG 3.61Å; V274-F284 HydrophobicContact CG2-CD2 4.4Å; V274-F284 HydrophobicContact CG2-CE2 3.4Å; V274-F284 VanDerWaalsContact CG2-CE2 3.4Å; V274-F284 HydrophobicContact CG2-CZ 3.74Å; Y279-F284 HydrophobicContact CD2-CD2 4.32Å; Y279-F284 HydrophobicContact CG-CD2 4.32Å; H280-F284 PolarHBondContact O-N 3.29Å; F284-S292 WeakPolarHBondContact O-CA 3.4Å; F284-S292 PolarHBondContact O-OG 3.04Å; F284-L293 HydrophobicContact CD1-CB 3.89Å; F284-L293 HydrophobicContact CE1-CB 3.53Å; F284-L293 HydrophobicContact CE2-CB 4.48Å; F284-L293 HydrophobicContact CZ-CB 3.85Å; F284-L293 PolarHBondContact O-N 2.97Å; F284-K294 HydrophobicContact CD1-CG 4.06Å; F284-H298 HydrophobicContact CZ-CB 4.06Å; F284-H298 AromaticContact CZ-CG 3.85Å; F284-H298 AromaticContact CZ-ND1 3.83Å; F284-L305 HydrophobicContact CD2-CD1 3.6Å; F284-L305 HydrophobicContact CE2-CD1 3.77Å; F284-L305 HydrophobicContact CE2-CD2 3.91Å
285K92Very high87.7Confident95 Ų9559 Ų5941%0.41334%0.344SS..BIsolated β-bridgetrans-141.2156.3-175.260.5-173.7168.9-136.50112.8D282 C283 S287 G290 T291D282-K285 WeakPolarHBondContact O-CD 3.39Å; D282-K285 WeakPolarHBondContact O-CE 3.46Å; D282-K285 PolarHBondContact O-NZ 2.96Å; C283-K285 VanDerWaalsContact C-N 3.25Å; C283-K285 PolarHBondContact O-N 2.94Å; K285-S287 PolarHBondContact O-N 3.18Å; K285-G290 WeakPolarHBondContact CB-O 3.44Å; K285-T291 CarbonylContact C-O 3.59Å; K285-T291 VanDerWaalsContact CA-O 3.22Å; K285-T291 WeakPolarHBondContact CA-O 3.05Å; K285-T291 WeakPolarHBondContact CB-O 3.43Å
286C92.7Very high87.3Confident2 Ų259.1 Ų59.11%0.01434%0.34CS..  trans-64.8130.7175.6-179.90000110.9T288 C289 G290 T291 L293 L305 C307C286-T288 PolarHBondContact O-N 2.95Å; C286-T288 PolarHBondContact SG-N 2.89Å; C286-T288 VanDerWaalsContact SG-N 3.41Å; C286-C289 VanDerWaalsContact CB-SG 3.53Å; C286-C289 VanDerWaalsContact SG-SG 3.65Å; C286-G290 VanDerWaalsContact O-CA 3.27Å; C286-G290 WeakPolarHBondContact O-CA 3.07Å; C286-G290 PolarHBondContact O-N 3.12Å; C286-T291 PolarHBondContact N-O 3.22Å; C286-L293 HydrophobicContact CB-CD2 4.09Å; C286-L293 HydrophobicContact CB-CG 4.47Å; C286-L305 CarbonylContact C-O 3.59Å; C286-L305 WeakPolarHBondContact CA-O 3.38Å; C286-C307 HydrophobicContact CB-CB 4.4Å; C286-C307 PolarHBondContact SG-N 3.3Å
287S89.7Confident87.2Confident72 Ų7254.1 Ų54.150%0.50332%0.322SS..THydrogen-bonded Turntrans-66.2-17.5177.4-58.80000114.1K285 L305K285-S287 PolarHBondContact O-N 3.18Å; S287-L305 PolarHBondContact N-O 2.97Å; S287-L305 PolarHBondContact OG-O 2.88Å
288T87.1Confident87.2Confident82 Ų8256.4 Ų56.450%0.50333%0.332SS..THydrogen-bonded Turntrans-95.6-49.9178.6-42.20000112.8C286 Y306 H310C286-T288 PolarHBondContact O-N 2.95Å; C286-T288 PolarHBondContact SG-N 2.89Å; C286-T288 VanDerWaalsContact SG-N 3.41Å; T288-Y306 WeakPolarHBondContact OG1-CE1 3.43Å; T288-H310 WeakPolarHBondContact CG2-CD2 3.26Å
289C89.2Confident87.1Confident30 Ų3059.7 Ų59.720%0.20334%0.342CS..THydrogen-bonded Turntrans-106.7-3.5-175.862.30000115.7C286 T291 H310C286-C289 VanDerWaalsContact CB-SG 3.53Å; C286-C289 VanDerWaalsContact SG-SG 3.65Å; C289-T291 PolarHBondContact O-N 3.38Å; C289-T291 PolarHBondContact SG-OG1 2.74Å; C289-H310 WeakPolarHBondContact CB-CE1 3.48Å; C289-H310 PolarHBondContact SG-CE1 3.08Å; C289-H310 PolarHBondContact SG-ND1 2.87Å
290G88Confident86.9Confident43 Ų4362.9 Ų62.944%0.44336%0.359SS..  trans69.4-5179.200000115.8K285 C286K285-G290 WeakPolarHBondContact CB-O 3.44Å; C286-G290 VanDerWaalsContact O-CA 3.27Å; C286-G290 WeakPolarHBondContact O-CA 3.07Å; C286-G290 PolarHBondContact O-N 3.12Å
291T84.5Confident86.6Confident74 Ų7462.2 Ų62.245%0.45436%0.357SS..  trans-59.8135176.8-43.80000110.7K285 C286 C289 L293K285-T291 CarbonylContact C-O 3.59Å; K285-T291 VanDerWaalsContact CA-O 3.22Å; K285-T291 WeakPolarHBondContact CA-O 3.05Å; K285-T291 WeakPolarHBondContact CB-O 3.43Å; C286-T291 PolarHBondContact N-O 3.22Å; C289-T291 PolarHBondContact O-N 3.38Å; C289-T291 PolarHBondContact SG-OG1 2.74Å; T291-L293 PolarHBondContact O-N 3.37Å
292S89.1Confident86.4Confident48 Ų4866.7 Ų66.734%0.33638%0.378SS..BIsolated β-bridgetrans-61.9134.9173.4-169.60000110.3F284 K294F284-S292 WeakPolarHBondContact O-CA 3.4Å; F284-S292 PolarHBondContact O-OG 3.04Å; S292-K294 VanDerWaalsContact C-N 3.31Å
293L88.8Confident86Confident3 Ų362.5 Ų62.52%0.01636%0.362CS..  trans-90.23.5-176.7-65.7172.4000113F284 C286 T291 N295 H298 L305 C307F284-L293 HydrophobicContact CD1-CB 3.89Å; F284-L293 HydrophobicContact CE1-CB 3.53Å; F284-L293 HydrophobicContact CE2-CB 4.48Å; F284-L293 HydrophobicContact CZ-CB 3.85Å; F284-L293 PolarHBondContact O-N 2.97Å; C286-L293 HydrophobicContact CB-CD2 4.09Å; C286-L293 HydrophobicContact CB-CG 4.47Å; T291-L293 PolarHBondContact O-N 3.37Å; L293-N295 PolarHBondContact O-N 2.86Å; L293-H298 HydrophobicContact CB-CB 4.18Å; L293-H298 HydrophobicContact CD1-CB 3.96Å; L293-H298 HydrophobicContact CG-CB 4.49Å; L293-L305 HydrophobicContact CD1-CB 3.69Å; L293-L305 HydrophobicContact CD1-CD2 4.4Å; L293-L305 HydrophobicContact CD1-CG 4.43Å; L293-C307 HydrophobicContact CD2-CB 3.58Å
294K79.1Confident85.8Confident87 Ų8767.3 Ų67.338%0.37838%0.381SS..THydrogen-bonded Turntrans-59.3126.2171.6-61.6173.2-167.3157.60108.7S281 F284 S292 V296S281-K294 WeakPolarHBondContact O-CE 3.35Å; S281-K294 PolarHBondContact O-NZ 2.89Å; F284-K294 HydrophobicContact CD1-CG 4.06Å; S292-K294 VanDerWaalsContact C-N 3.31Å; K294-V296 PolarHBondContact O-N 2.96Å
295N78Confident85.7Confident176 Ų17667.1 Ų67.194%0.94138%0.38SS*.THydrogen-bonded Turntrans65.5-5.3176.8-48.1-17.7000117.1L293L293-N295 PolarHBondContact O-N 2.86Å
296V73.7Confident85.7Confident93 Ų9363.2 Ų63.256%0.56436%0.363SS*.THydrogen-bonded Turntrans-94.9-14.6-179.1-177.60000112.8K294K294-V296 PolarHBondContact O-N 2.96Å
297G80.8Confident85.7Confident37 Ų3763.7 Ų63.738%0.38137%0.366SS..  trans86154.3-168.300000111.7
298H88.1Confident85.6Confident83 Ų8362.8 Ų62.838%0.38436%0.355SS..  trans-144.9151-174.164.4-84.4000111.3V274 F284 L293 Y306V274-H298 WeakPolarHBondContact CG1-NE2 3.11Å; V274-H298 WeakPolarHBondContact CG2-NE2 3.17Å; F284-H298 HydrophobicContact CZ-CB 4.06Å; F284-H298 AromaticContact CZ-CG 3.85Å; F284-H298 AromaticContact CZ-ND1 3.83Å; L293-H298 HydrophobicContact CB-CB 4.18Å; L293-H298 HydrophobicContact CD1-CB 3.96Å; L293-H298 HydrophobicContact CG-CB 4.49Å; H298-Y306 CarbonylContact C-O 3.51Å; H298-Y306 WeakPolarHBondContact CA-O 3.21Å
299Y89.4Confident85.6Confident101 Ų10164.2 Ų64.240%0.39636%0.359SS..EExtended strand (participates in β ladder)trans-126.8132173.3-66.3-97.5000108.7Y306 D308 A311Y299-Y306 PolarHBondContact N-O 3.33Å; Y299-Y306 PolarHBondContact O-N 2.75Å; Y299-D308 HydrophobicContact CE2-CB 3.86Å; Y299-A311 VanDerWaalsContact CB-CB 3.48Å; Y299-A311 HydrophobicContact CD1-CB 4.08Å; Y299-A311 HydrophobicContact CD2-CB 3.52Å; Y299-A311 HydrophobicContact CE2-CB 4.3Å; Y299-A311 HydrophobicContact CG-CB 3.4Å; Y299-A311 VanDerWaalsContact CG-CB 3.4Å
300L87.5Confident85.6Confident70 Ų7064.4 Ų64.437%0.36636%0.357SS..EExtended strand (participates in β ladder)trans-99.5108.3175.5-165.3102.6000108.7V274 K304 L305V274-L300 HydrophobicContact CG1-CD1 4.35Å; L300-K304 WeakPolarHBondContact CA-O 3.39Å; L300-L305 HydrophobicContact CD1-CD2 3.88Å; L300-L305 HydrophobicContact CD1-CG 4.35Å
301L84.9Confident85.7Confident29 Ų2962.3 Ų62.315%0.15234%0.336CS..EExtended strand (participates in β ladder)trans-122.1124.8178.7-63.1168.6000108G303 K304 Y306 A311 Q314 Q315L301-G303 PolarHBondContact O-N 3.09Å; L301-K304 PolarHBondContact N-O 2.84Å; L301-K304 PolarHBondContact O-N 2.94Å; L301-Y306 HydrophobicContact CB-CD2 3.89Å; L301-Y306 HydrophobicContact CB-CE2 3.8Å; L301-Y306 HydrophobicContact CD1-CD2 4.16Å; L301-Y306 HydrophobicContact CG-CD2 4.33Å; L301-A311 HydrophobicContact CD1-CB 4.15Å; L301-Q314 HydrophobicContact CD1-CB 3.96Å; L301-Q314 HydrophobicContact CD1-CG 4.14Å; L301-Q315 HydrophobicContact CD1-CG 4.25Å; L301-Q315 HydrophobicContact CD2-CG 4.45Å
302N81.7Confident85.9Confident131 Ų13165.5 Ų65.570%0.70134%0.339SS*.THydrogen-bonded Turntrans50.340.2-179.1-57.9-17.6000113.8K304N302-K304 PolarHBondContact O-N 3.46Å
303G79Confident85.8Confident27 Ų2767.6 Ų67.628%0.27834%0.344SS..THydrogen-bonded Turntrans73.9-1.1-178.300000115.5L301L301-G303 PolarHBondContact O-N 3.09Å
304K86.6Confident85.5Confident120 Ų12070 Ų7052%0.52236%0.355SS..EExtended strand (participates in β ladder)trans-102.8151177.9-67.2179.5-176.6179.40111.2L300 L301 N302 Y306L300-K304 WeakPolarHBondContact CA-O 3.39Å; L301-K304 PolarHBondContact N-O 2.84Å; L301-K304 PolarHBondContact O-N 2.94Å; N302-K304 PolarHBondContact O-N 3.46Å; K304-Y306 HydrophobicContact CB-CD2 4.39Å; K304-Y306 HydrophobicContact CB-CE2 3.57Å; K304-Y306 WeakPolarHBondContact O-CD2 3.37Å
305L90.7Very high85.7Confident7 Ų770.4 Ų70.44%0.03736%0.358CS..EExtended strand (participates in β ladder)trans-96.5130.2-177.4-76.1170.4000110.8V274 Y279 F284 C286 S287 L293 L300V274-L305 HydrophobicContact CG1-CD2 4.47Å; Y279-L305 HydrophobicContact CD1-CD1 3.9Å; Y279-L305 HydrophobicContact CD2-CD1 4.39Å; Y279-L305 HydrophobicContact CE1-CD1 3.68Å; Y279-L305 HydrophobicContact CE1-CG 4.4Å; Y279-L305 HydrophobicContact CE2-CD1 4.19Å; Y279-L305 HydrophobicContact CG-CD1 4.26Å; F284-L305 HydrophobicContact CD2-CD1 3.6Å; F284-L305 HydrophobicContact CE2-CD1 3.77Å; F284-L305 HydrophobicContact CE2-CD2 3.91Å; C286-L305 CarbonylContact C-O 3.59Å; C286-L305 WeakPolarHBondContact CA-O 3.38Å; S287-L305 PolarHBondContact N-O 2.97Å; S287-L305 PolarHBondContact OG-O 2.88Å; L293-L305 HydrophobicContact CD1-CB 3.69Å; L293-L305 HydrophobicContact CD1-CD2 4.4Å; L293-L305 HydrophobicContact CD1-CG 4.43Å; L300-L305 HydrophobicContact CD1-CD2 3.88Å; L300-L305 HydrophobicContact CD1-CG 4.35Å
306Y90.9Very high85.9Confident13 Ų1368.4 Ų68.45%0.05134%0.343CS..EExtended strand (participates in β ladder)trans-128.8147.5179.5-62.3-92.4000111.2T288 H298 Y299 L301 K304 H310 Q314T288-Y306 WeakPolarHBondContact OG1-CE1 3.43Å; H298-Y306 CarbonylContact C-O 3.51Å; H298-Y306 WeakPolarHBondContact CA-O 3.21Å; Y299-Y306 PolarHBondContact N-O 3.33Å; Y299-Y306 PolarHBondContact O-N 2.75Å; L301-Y306 HydrophobicContact CB-CD2 3.89Å; L301-Y306 HydrophobicContact CB-CE2 3.8Å; L301-Y306 HydrophobicContact CD1-CD2 4.16Å; L301-Y306 HydrophobicContact CG-CD2 4.33Å; K304-Y306 HydrophobicContact CB-CD2 4.39Å; K304-Y306 HydrophobicContact CB-CE2 3.57Å; K304-Y306 WeakPolarHBondContact O-CD2 3.37Å; Y306-H310 HydrophobicContact CD1-CB 3.85Å; Y306-Q314 HydrophobicContact CE1-CB 4.37Å; Y306-Q314 HydrophobicContact CE1-CG 4.31Å; Y306-Q314 HydrophobicContact CE2-CG 4.45Å; Y306-Q314 PolarHBondContact OH-OE1 2.85Å
307C91.9Very high85.9Confident12 Ų1268.3 Ų68.38%0.08134%0.34CS..  trans-79165.8163.171.50000109.7C286 L293 I309 H310 A311C286-C307 HydrophobicContact CB-CB 4.4Å; C286-C307 PolarHBondContact SG-N 3.3Å; L293-C307 HydrophobicContact CD2-CB 3.58Å; C307-I309 VanDerWaalsContact C-N 3.29Å; C307-I309 PolarHBondContact O-N 2.85Å; C307-H310 PolarHBondContact O-N 3.48Å; C307-H310 VanDerWaalsContact O-N 3.09Å; C307-H310 PolarHBondContact SG-ND1 3.09Å; C307-A311 WeakPolarHBondContact O-CB 3.24Å; C307-A311 PolarHBondContact O-N 3.05Å
308D88Confident85.4Confident52 Ų5270 Ų7028%0.27834%0.34SS..Hα-helixtrans-48-46-177.2-173.514.8000113.9Y299 H310 A311 R312Y299-D308 HydrophobicContact CE2-CB 3.86Å; D308-H310 PolarHBondContact O-N 2.83Å; D308-A311 PolarHBondContact O-N 2.85Å; D308-R312 WeakPolarHBondContact O-CG 3.09Å; D308-R312 PolarHBondContact O-N 3.37Å; D308-R312 VanDerWaalsContact O-N 3.17Å; D308-R312 IonicContact OD1-CZ 3.75Å; D308-R312 VanDerWaalsContact OD1-CZ 3.22Å; D308-R312 IonicContact OD1-NE 3.22Å; D308-R312 PolarHBondContact OD1-NE 3.48Å; D308-R312 IonicContact OD1-NH2 3.64Å; D308-R312 PolarHBondContact OD1-NH2 2.65Å; D308-R312 IonicContact OD2-CZ 3.11Å; D308-R312 IonicContact OD2-NE 3.66Å; D308-R312 IonicContact OD2-NH2 2.68Å; D308-R312 PolarHBondContact OD2-NH2 3.15Å
309I86.9Confident84.3Confident113 Ų11373.9 Ų73.958%0.57936%0.356SS*.Hα-helixtrans-59.9-51.1179.2-58173.7000111.4C307 Q313C307-I309 VanDerWaalsContact C-N 3.29Å; C307-I309 PolarHBondContact O-N 2.85Å; I309-Q313 WeakPolarHBondContact O-CG 3.45Å; I309-Q313 PolarHBondContact O-N 2.81Å
310H90.6Very high82.8Confident33 Ų3378.3 Ų78.315%0.15337%0.372CS..Hα-helixtrans-76.2-24.5-177.6-61.7107.7000112.9T288 C289 Y306 C307 D308 Q313 Q314T288-H310 WeakPolarHBondContact CG2-CD2 3.26Å; C289-H310 WeakPolarHBondContact CB-CE1 3.48Å; C289-H310 PolarHBondContact SG-CE1 3.08Å; C289-H310 PolarHBondContact SG-ND1 2.87Å; Y306-H310 HydrophobicContact CD1-CB 3.85Å; C307-H310 PolarHBondContact O-N 3.48Å; C307-H310 VanDerWaalsContact O-N 3.09Å; C307-H310 PolarHBondContact SG-ND1 3.09Å; D308-H310 PolarHBondContact O-N 2.83Å; H310-Q313 PolarHBondContact CD2-OE1 3.35Å; H310-Q313 PolarHBondContact O-N 2.79Å; H310-Q314 VanDerWaalsContact O-CB 3.28Å; H310-Q314 WeakPolarHBondContact O-CB 3.43Å; H310-Q314 PolarHBondContact O-N 3.18Å
311A89Confident81.5Confident0 Ų079 Ų790%039%0.387CS..Hα-helixtrans-64-46.6173.400000111.1Y299 L301 C307 D308 Q314 Q315Y299-A311 VanDerWaalsContact CB-CB 3.48Å; Y299-A311 HydrophobicContact CD1-CB 4.08Å; Y299-A311 HydrophobicContact CD2-CB 3.52Å; Y299-A311 HydrophobicContact CE2-CB 4.3Å; Y299-A311 HydrophobicContact CG-CB 3.4Å; Y299-A311 VanDerWaalsContact CG-CB 3.4Å; L301-A311 HydrophobicContact CD1-CB 4.15Å; C307-A311 WeakPolarHBondContact O-CB 3.24Å; C307-A311 PolarHBondContact O-N 3.05Å; D308-A311 PolarHBondContact O-N 2.85Å; A311-Q314 PolarHBondContact O-N 3.48Å; A311-Q315 WeakPolarHBondContact O-CB 3.39Å; A311-Q315 VanDerWaalsContact O-CG 3.28Å; A311-Q315 WeakPolarHBondContact O-CG 3.46Å; A311-Q315 PolarHBondContact O-N 3.28Å
312R89.2Confident80Confident141 Ų14183 Ų8353%0.53241%0.413SS..Hα-helixtrans-65-39.4176.1-63.8178.4-155.3-143.810.2112.1D308 Q315 Q316D308-R312 WeakPolarHBondContact O-CG 3.09Å; D308-R312 PolarHBondContact O-N 3.37Å; D308-R312 VanDerWaalsContact O-N 3.17Å; D308-R312 IonicContact OD1-CZ 3.75Å; D308-R312 VanDerWaalsContact OD1-CZ 3.22Å; D308-R312 IonicContact OD1-NE 3.22Å; D308-R312 PolarHBondContact OD1-NE 3.48Å; D308-R312 IonicContact OD1-NH2 3.64Å; D308-R312 PolarHBondContact OD1-NH2 2.65Å; D308-R312 IonicContact OD2-CZ 3.11Å; D308-R312 IonicContact OD2-NE 3.66Å; D308-R312 IonicContact OD2-NH2 2.68Å; D308-R312 PolarHBondContact OD2-NH2 3.15Å; R312-Q315 PolarHBondContact O-N 2.92Å; R312-Q316 WeakPolarHBondContact O-CG 3.27Å; R312-Q316 PolarHBondContact O-N 2.74Å
313Q86.7Confident78.2Confident91 Ų9179.1 Ų79.143%0.42540%0.399SS..Hα-helixtrans-62.8-49.9174.4-71.8173.1-6.500111.4I309 H310 Q315 Q316 D317I309-Q313 WeakPolarHBondContact O-CG 3.45Å; I309-Q313 PolarHBondContact O-N 2.81Å; H310-Q313 PolarHBondContact CD2-OE1 3.35Å; H310-Q313 PolarHBondContact O-N 2.79Å; Q313-Q315 VanDerWaalsContact C-N 3.26Å; Q313-Q315 PolarHBondContact O-N 3.01Å; Q313-Q316 WeakPolarHBondContact O-CB 3.22Å; Q313-Q316 PolarHBondContact O-N 2.88Å; Q313-D317 PolarHBondContact O-N 2.97Å
314Q83.6Confident76.5Confident54 Ų5484 Ų8425%0.25243%0.426SS..Hα-helixtrans-61.1-35.1178.6-168.768.874.600112.2L301 Y306 H310 A311 L318L301-Q314 HydrophobicContact CD1-CB 3.96Å; L301-Q314 HydrophobicContact CD1-CG 4.14Å; Y306-Q314 HydrophobicContact CE1-CB 4.37Å; Y306-Q314 HydrophobicContact CE1-CG 4.31Å; Y306-Q314 HydrophobicContact CE2-CG 4.45Å; Y306-Q314 PolarHBondContact OH-OE1 2.85Å; H310-Q314 VanDerWaalsContact O-CB 3.28Å; H310-Q314 WeakPolarHBondContact O-CB 3.43Å; H310-Q314 PolarHBondContact O-N 3.18Å; A311-Q314 PolarHBondContact O-N 3.48Å; Q314-L318 HydrophobicContact CG-CD1 4.45Å; Q314-L318 WeakPolarHBondContact O-CB 3.47Å; Q314-L318 WeakPolarHBondContact O-CD1 3.31Å; Q314-L318 WeakPolarHBondContact O-CG 3.39Å; Q314-L318 PolarHBondContact O-N 2.9Å; Q314-L318 VanDerWaalsContact O-N 3.07Å
315Q83.4Confident74.2Confident95 Ų9586.9 Ų86.944%0.44444%0.441SS..Hα-helixtrans-67.8-40.5172.4-75.4172.5-1600112.7L301 A311 R312 Q313 L318 F319L301-Q315 HydrophobicContact CD1-CG 4.25Å; L301-Q315 HydrophobicContact CD2-CG 4.45Å; A311-Q315 WeakPolarHBondContact O-CB 3.39Å; A311-Q315 VanDerWaalsContact O-CG 3.28Å; A311-Q315 WeakPolarHBondContact O-CG 3.46Å; A311-Q315 PolarHBondContact O-N 3.28Å; R312-Q315 PolarHBondContact O-N 2.92Å; Q313-Q315 VanDerWaalsContact C-N 3.26Å; Q313-Q315 PolarHBondContact O-N 3.01Å; Q315-L318 PolarHBondContact O-N 3.47Å; Q315-F319 PolarHBondContact O-N 2.87Å
316Q80.4Confident71.8Confident135 Ų13592.4 Ų92.463%0.63147%0.471SS*.Hα-helixtrans-63.9-42.8175.2-75173.99.900111.7R312 Q313 F319 R320R312-Q316 WeakPolarHBondContact O-CG 3.27Å; R312-Q316 PolarHBondContact O-N 2.74Å; Q313-Q316 WeakPolarHBondContact O-CB 3.22Å; Q313-Q316 PolarHBondContact O-N 2.88Å; Q316-F319 PolarHBondContact O-N 2.97Å; Q316-R320 WeakPolarHBondContact O-CB 3.37Å; Q316-R320 PolarHBondContact O-N 3.06Å
317D74Confident69.2Low91 Ų9198 Ų9849%0.48751%0.508SS..Hα-helixtrans-66.5-38.4177.2-70.8-34.5000112.2Q313 R320 A321Q313-D317 PolarHBondContact O-N 2.97Å; D317-R320 PolarHBondContact O-N 3.07Å; D317-A321 VanDerWaalsContact O-CB 3.32Å; D317-A321 WeakPolarHBondContact O-CB 2.98Å; D317-A321 PolarHBondContact O-N 3.11Å
318L69.9Low66.7Low73 Ų73101 Ų10138%0.38253%0.53SS..Hα-helixtrans-63.3-39.7173.4-74.8167.2000112.2Q314 Q315 A321 T322Q314-L318 HydrophobicContact CG-CD1 4.45Å; Q314-L318 WeakPolarHBondContact O-CB 3.47Å; Q314-L318 WeakPolarHBondContact O-CD1 3.31Å; Q314-L318 WeakPolarHBondContact O-CG 3.39Å; Q314-L318 PolarHBondContact O-N 2.9Å; Q314-L318 VanDerWaalsContact O-N 3.07Å; Q315-L318 PolarHBondContact O-N 3.47Å; L318-A321 PolarHBondContact O-N 3.42Å; L318-T322 PolarHBondContact O-N 3.26Å; L318-T322 PolarHBondContact O-OG1 3.43Å
319F64.8Low64.3Low164 Ų164105.1 Ų105.172%0.71955%0.55SS**Hα-helixtrans-67.4-38.2174.5-166.1-96.3000111.7Q315 Q316 A321 T322 A323Q315-F319 PolarHBondContact O-N 2.87Å; Q316-F319 PolarHBondContact O-N 2.97Å; F319-A321 VanDerWaalsContact C-N 3.34Å; F319-T322 PolarHBondContact O-N 2.83Å; F319-T322 PolarHBondContact O-OG1 3.44Å; F319-A323 PolarHBondContact O-N 2.86Å
320R59.6Low61.9Low194 Ų194109.1 Ų109.173%0.73256%0.564SS**Hα-helixtrans-69.8-30.5177.3-149.5175.9-163.9-176.63.5112.8Q316 D317Q316-R320 WeakPolarHBondContact O-CB 3.37Å; Q316-R320 PolarHBondContact O-N 3.06Å; D317-R320 PolarHBondContact O-N 3.07Å
321A58.8Low59.2Low83 Ų83112.9 Ų112.969%0.68659%0.594SS**Hα-helixtrans-78.7-15.6175.300000114D317 L318 F319D317-A321 VanDerWaalsContact O-CB 3.32Å; D317-A321 WeakPolarHBondContact O-CB 2.98Å; D317-A321 PolarHBondContact O-N 3.11Å; L318-A321 PolarHBondContact O-N 3.42Å; F319-A321 VanDerWaalsContact C-N 3.34Å
322T54.9Low56.7Low113 Ų113122 Ų12269%0.69363%0.634SS**Hα-helixtrans-103.2-1.2176.537.20000114L318 F319L318-T322 PolarHBondContact O-N 3.26Å; L318-T322 PolarHBondContact O-OG1 3.43Å; F319-T322 PolarHBondContact O-N 2.83Å; F319-T322 PolarHBondContact O-OG1 3.44Å
323A43.1Very low54.1Low51 Ų51126.6 Ų126.642%0.42165%0.651SS.*SBendtrans-72.9126.7170.600000110.8F319 Q325F319-A323 PolarHBondContact O-N 2.86Å; A323-Q325 PolarHBondContact O-N 3.36Å
324P43.4Very low51.6Low129 Ų129126.1 Ų126.184%0.83867%0.67SS**  trans-63.7119.1175-18.530.9000110.4D326P324-D326 PolarHBondContact O-N 2.97Å
325Q39Very low49.3Very low181 Ų181128.2 Ų128.285%0.84670%0.697SS**  trans-9198.6170-64.6-172.514.700108.9A323 P327A323-Q325 PolarHBondContact O-N 3.36Å; Q325-P327 WeakPolarHBondContact O-CD 3.03Å
326D38.7Very low47.2Very low122 Ų122129.6 Ų129.665%0.65271%0.714SS**  trans-106.999.6167.4-160.9-30.4000109.1P324 S328P324-D326 PolarHBondContact O-N 2.97Å; D326-S328 PolarHBondContact O-N 3.31Å; D326-S328 VanDerWaalsContact O-N 3.11Å; D326-S328 PolarHBondContact OD1-OG 3.48Å
327P36.9Very low45.2Very low130 Ų130128.8 Ų128.884%0.84472%0.721SS**  trans-87.357.2-178.436.4-35.2000110.8Q325Q325-P327 WeakPolarHBondContact O-CD 3.03Å
328S40.3Very low43.4Very low75 Ų75133.2 Ų133.252%0.52474%0.738SS.*  trans-149.5158.4174.572.70000111.6D326D326-S328 PolarHBondContact O-N 3.31Å; D326-S328 VanDerWaalsContact O-N 3.11Å; D326-S328 PolarHBondContact OD1-OG 3.48Å
329I37Very low41.8Very low140 Ų140135.5 Ų135.572%0.71876%0.758SS**  trans71.684.5-177.6-45.6171000114.5
330F36Very low40.3Very low197 Ų197133 Ų13386%0.86476%0.76SS**  -172.380.3117.5-102.5-67.4000111
331S33.6Very low39.3Very low111 Ų111129.6 Ų129.678%0.77676%0.764SS**  trans-98.6105.4171.1-680000110.5
332F38.3Very low38.3Very low191 Ų191135.7 Ų135.784%0.83878%0.775SS**  trans-145.898.3158.5-99.1-72000113.6
333R33.9Very low37.2Very low239 Ų239139.7 Ų139.790%0.90279%0.785SS**  trans19.7129.6146.3-64.3177.9171.7-173.7-3.3119.8
334G33.4Very low36.8Very low80 Ų80142.3 Ų142.383%0.82581%0.806SS**  trans153.574.5143.700000117.9
335A35.8Very low36.3Very low99 Ų99145.3 Ų145.382%0.81881%0.809SS**  trans-87.9153.9153.500000109.1
336P39.7Very low36.4Very low123 Ų123141.9 Ų141.980%0.79980%0.803SS**  -147.5-156.39645.1-26.7000112.3
337P38.6Very low36.3Very low118 Ų118142.1 Ų142.177%0.76681%0.811SS**  -120.6172.9-111.129.3-6.5000115.7
338Q35.2Very low36Very low184 Ų184145.7 Ų145.786%0.8681%0.813SS**  trans-76.8155.3169.3-75.8-159.8-15.900113.4
339P36.1Very low35.4Very low121 Ų121146.4 Ų146.479%0.78682%0.823SS**  trans-125.6148.3146.436-24.9000114
340S34.5Very low34.9Very low111 Ų111149.2 Ų149.278%0.77683%0.831SS**  trans-86.3172.6-174.2-420000113.7
341P37.4Very low34.6Very low124 Ų124150 Ų15081%0.80583%0.83SS**  trans-91.5164.7-158.137.2-37.3000115.8
342K37.7Very low34.2Very low210 Ų210152.9 Ų152.991%0.91383%0.831SS**  trans-142.2150.8164.4-70.6-167.9177.8-178.60112.6
343H33Very low34Very low198 Ų198148.2 Ų148.292%0.91782%0.82SS**  trans-77153-172-67.8-113.3000115.1
344A34.6Very low34Very low105 Ų105145.4 Ų145.487%0.86882%0.817SS**  trans-161.5150.1140.700000110.7
345E32.1Very low33.7Very low193 Ų193147.1 Ų147.190%0.90281%0.811SS**  trans-94168.9-168.9-93.4-178.7104.700115.8
346P41.3Very low33.5Very low109 Ų109150.5 Ų150.571%0.70881%0.814SS**  trans-105-179.5-172.242-36.2000114.1
347P37.7Very low33.2Very low127 Ų127153.6 Ų153.683%0.82582%0.815SS**  trans-116.4163.6150.432.3-20.1000114.2
348K29.8Very low33.1Very low205 Ų205153.4 Ų153.489%0.89181%0.814SS**  trans-96.6-179.3-166.9-64.8169.6173.6171.40113.6
349A28.2Very low33.1Very low89 Ų89149.3 Ų149.374%0.73681%0.812SS**  trans83.9150.2148.700000115.9
350F26.9Very low33.1Very low199 Ų199149.1 Ų149.187%0.87381%0.813SS**  cis-170.4132.7-14.3-135.2-104.1000106.3
351Y28.6Very low33.2Very low215 Ų215149 Ų14984%0.84381%0.812SS**  trans-174.4137.3145.4-133.4-102.5000116.2
352Q25.3Very low33.4Very low170 Ų170148 Ų14879%0.79481%0.806SS**  trans-169.9168.3163.5-96.1-164.120.200105.2
353P34.8Very low33.5Very low93 Ų93145.4 Ų145.460%0.60480%0.801SS**  cis-128.3-167.4-28.838.6-21.9000110.4
354E32.5Very low33.9Very low181 Ų181140.2 Ų140.285%0.84678%0.784SS**  trans-150.2147.6154.1-148.186.3-124.600110.9
355V27.1Very low34.2Very low115 Ų115143 Ų14370%0.69778%0.779SS**  trans-126.8125.6-172.3172.80000110.5
356L32.1Very low34.6Very low171 Ų171138.8 Ų138.890%0.89577%0.766SS**  trans-135.1148158.6-87.7101.8000112.2
357K32.5Very low34.6Very low187 Ų187141.6 Ų141.681%0.81377%0.769SS**  trans-156.6178-164.7-141.1-170.8-175.3-179.70107.6
358P37.8Very low34.7Very low115 Ų115140.9 Ų140.975%0.74777%0.768SS**  -125173.2-88.542.4-29.4000114.7
359A34Very low35Very low98 Ų98135.4 Ų135.481%0.8176%0.76SS**  trans-175.6153.9156.100000108.3
360S37Very low35.7Very low116 Ų116136.6 Ų136.681%0.81176%0.761SS**  cis-163.4159-1041.50000109.3
361S36.3Very low36.1Very low108 Ų108135.4 Ų135.476%0.75576%0.762SS**  trans-76.1-158.9179.4-39.90000112.7
362P42.5Very low36.4Very low105 Ų105130.4 Ų130.468%0.68276%0.759SS**  cis-146.4147.4-6.826.8-0.6000120.9
363I39.9Very low37.1Very low155 Ų155127.8 Ų127.880%0.79576%0.757SS**  67.7-175.1127.9-37.2163.8000117.8
364P41.6Very low36.9Very low88 Ų88128.9 Ų128.957%0.57177%0.767SS**  -128.1-166.7-105.144-26.2000117.4
365H41.1Very low37Very low164 Ų164125.9 Ų125.976%0.75977%0.765SS**  171.3116.1117.9-91.2-64.5000117.3
366V39.8Very low37.2Very low104 Ų104132.4 Ų132.463%0.6378%0.778SS**  trans51147.4134.2-131.70000126.7
367H41.2Very low37.1Very low168 Ų168127.1 Ų127.178%0.77877%0.765SS**  trans95.8143159.6-64.5-64.9000117.7
368S39.1Very low37.2Very low113 Ų113126.4 Ų126.479%0.7977%0.768SS**  cis-154.4-169.2-5.2-117.70000112.7
369A36.9Very low36.9Very low89 Ų89125.6 Ų125.674%0.73676%0.762SS**  trans-119-165.6-174.200000112.8
370P42.4Very low36.9Very low115 Ų115127.7 Ų127.775%0.74777%0.766SS**  cis-135.4177.1-14.139.8-22.3000115.1
371L36.4Very low36.8Very low173 Ų173130.5 Ų130.591%0.90677%0.765SS**  trans166.8148.6136.5-88.8164.7000111.6
372S34.9Very low36.5Very low111 Ų111133.6 Ų133.678%0.77677%0.768SS**  trans-87.5-170-172.4-34.80000113.3
373P38.8Very low36.1Very low115 Ų115135.4 Ų135.475%0.74778%0.777SS**  cis-133.6145.6-25.132.5-14.6000114.6
374S31.7Very low35.8Very low116 Ų116132.7 Ų132.781%0.81177%0.772SS**  trans180158.2146-91.60000113.7
375S33Very low35.3Very low117 Ų117137.2 Ų137.282%0.81878%0.782SS**  trans50.1106.5161.752.30000118.5
376R32.9Very low34.8Very low253 Ų253137.1 Ų137.196%0.95578%0.784SS**  trans-124.6111.9156.3-77.7-171.8-178176.71.6110.8
377G29.5Very low34.5Very low60 Ų60137.9 Ų137.962%0.61979%0.791SS**  trans-88-157.9137.500000109.3
378I33.6Very low34Very low171 Ų171133.6 Ų133.688%0.87779%0.793SS**  trans75.3144.7174.1-53.4167.5000112.1
379P32.7Very low33.7Very low98 Ų98133.6 Ų133.664%0.63679%0.793SS**  cis-125145.3916.97.5000117.1
380T33.6Very low33.4Very low143 Ų143135.9 Ų135.988%0.87780%0.802SS**PPolyproline II helixtrans-71.6126.1145.837.20000109.3
381H35.5Very low32.7Very low175 Ų175138 Ų13881%0.8181%0.806SS**PPolyproline II helixtrans-78.8140.8179.9-125.6-90.8000111.5
382Q30.1Very low32.5Very low172 Ų172140.1 Ų140.180%0.80480%0.802SS**PPolyproline II helixtrans-68134.4-177.4-62.2168.7-25.300111.9
383V32.8Very low32.4Very low144 Ų144144.5 Ų144.587%0.87381%0.81SS**  trans-124.6109.9154.9179.90000108.2
384S34.5Very low32.1Very low98 Ų98145.8 Ų145.869%0.68581%0.809SS**  trans-86.8138.2174.6-640000110.3
385K30.3Very low32.1Very low183 Ų183148.7 Ų148.780%0.79681%0.81SS**  trans20.5131.5143.1-65.9179179.8178.10116.5
386M31.1Very low32.1Very low162 Ų162152.4 Ų152.480%0.79881%0.814SS**  cis171.6-174.432.1-120.5171.3156.400107.4
387P33.4Very low32.1Very low119 Ų119149.4 Ų149.477%0.77381%0.811SS**  -115.1176.9-71.630.1-8.7000111.8
388G29.9Very low32.1Very low79 Ų79155.4 Ų155.481%0.81483%0.825SS**  trans-98.7173.1-177.600000115.8
389S34.5Very low32Very low113 Ų113156.1 Ų156.179%0.7982%0.824SS**  trans-160.6144156.460.20000113.3
390C30.2Very low32Very low137 Ų137159.9 Ų159.993%0.92684%0.836SS**  trans80.1141.9163.3-66.50000119.8
391L28.2Very low31.9Very low158 Ų158161.3 Ų161.383%0.82784%0.838SS**  trans-142.3146.1-165.2-139.4178.3000106.2
392R31.7Very low32Very low218 Ų218163.9 Ų163.982%0.82384%0.84SS**  trans81103173.3-51.4176.3176.2177-2.5116.8
393E33.1Very low32.6Very low203 Ų203161 Ų16195%0.94984%0.837SS**  -141.2157.6128.2-113.9156.9-176.200108.9
394I32.5Very low33Very low142 Ų142159.7 Ų159.773%0.72883%0.831SS**  trans-125.3135.8-157.1-66.4168.3000109.4
395H31.3Very low33.4Very low178 Ų178160.2 Ų160.282%0.82483%0.832SS**SBendtrans54.884.7167.8-91.1-120.6000117.3
396Q32.9Very low34.1Very low195 Ų195157.3 Ų157.391%0.91183%0.832SS**  179.2160.7127.5-99.7165.1-9.900109.4
397E32.5Very low34.6Very low190 Ų190155.5 Ų155.589%0.88883%0.832SS**  trans88.864.4-173.7-56.2-171.3171.700116.3
398M29.7Very low34.4Very low185 Ų185155.5 Ų155.591%0.91184%0.835SS**  trans-55.9154.7130.6-71.9173.9155.500109.5
399E31.9Very low34.6Very low186 Ų186157.3 Ų157.387%0.86984%0.835SS**  trans83.240.8153.6-154156.3-156.700119.7
400M33.4Very low34.4Very low177 Ų177162.6 Ų162.687%0.87284%0.84SS**  trans-150.496148.2-84-138.7171.400113.5
401N30.6Very low34.4Very low173 Ų173162.5 Ų162.593%0.92584%0.835SS**  trans169.867.4146.3-97.1-63.1000110.8
402R38.3Very low34.5Very low229 Ų229160.3 Ų160.386%0.86483%0.833SS**  trans-107.2123.8163.4173.4-176.6-82.9-164.3-2.7107.5
403P42.3Very low34.5Very low112 Ų112154.8 Ų154.873%0.72783%0.828SS**PPolyproline II helixtrans-66.3139.3172.528.1-33.3000109.9
404P41.7Very low34.5Very low116 Ų116157.2 Ų157.275%0.75383%0.828SS**PPolyproline II helixtrans-74.2149.8-174.730.2-35.4000112.2
405P42.3Very low34.4Very low109 Ų109154.4 Ų154.471%0.70883%0.834SS**PPolyproline II helixtrans-72.2149.616632.6-33.9000110.5
406P45.5Very low34.4Very low122 Ų122149.4 Ų149.479%0.79283%0.831SS**PPolyproline II helixtrans-69.3140176.128.6-33.9000111.3
407P40.1Very low34.3Very low124 Ų124149.5 Ų149.581%0.80583%0.831SS**PPolyproline II helixtrans-78.5142.8-178.431.4-34.6000112.3
408S29.6Very low34.2Very low119 Ų119144.8 Ų144.883%0.83283%0.825SS**PPolyproline II helixtrans-87.4129166.846.60000110.5
409S35.3Very low34.1Very low117 Ų117144.4 Ų144.482%0.81882%0.818SS**  trans-153.3122.1168-70.80000110.7
410Y28.6Very low34.1Very low225 Ų225144.9 Ų144.988%0.88282%0.821SS**  trans-60.7140.3169.3-106.3-122.3000110.8
411T31.6Very low34Very low134 Ų134144.2 Ų144.282%0.82282%0.816SS**  179.5145.8106.128.60000113.2
412S28.9Very low34Very low113 Ų113140.4 Ų140.479%0.7981%0.808SS**  trans-34.4135.6172.4-163.80000114.6
413S32.9Very low33.5Very low102 Ų102138.7 Ų138.771%0.71381%0.809SS**  -178.4147.272.741.50000114.8
414R32.4Very low33Very low254 Ų254138.8 Ų138.896%0.95881%0.812SS**  trans38.1110.5154.5-72.8-179.4168.3172.9-3.8120.5
415G30.8Very low32.4Very low83 Ų83136.9 Ų136.986%0.85681%0.814SS**  124.2129117.800000118.1
416G30.7Very low31.9Very low73 Ų73141.2 Ų141.275%0.75382%0.821SS**  trans102.174.5151.300000118.7
417Q31.2Very low31Very low197 Ų197141.5 Ų141.592%0.92183%0.825SS**  trans32.6118.5134.1-62170-23.900120
418A31.4Very low30.6Very low91 Ų91143.2 Ų143.275%0.75283%0.826SS**  160.6135.9101.300000114.6
419F27.6Very low30.7Very low176 Ų176144.5 Ų144.577%0.77283%0.828SS**  trans50.9102.6153.6-85-92.2000121.4
420Q31.2Very low30.6Very low197 Ų197141.1 Ų141.192%0.92181%0.812SS**  trans-153.1115130.7-111.81719.700109.7
421E30.4Very low31.1Very low163 Ų163135.4 Ų135.476%0.76280%0.804SS**  trans-84117.7-174.3-68.5174.711800111.7
422A31Very low31.3Very low92 Ų92139.7 Ų139.776%0.7681%0.805SS**  trans-99.4116.3170.100000110.3S424A422-S424 PolarHBondContact O-N 2.86Å
423H28.9Very low31.7Very low194 Ų194140.8 Ų140.890%0.89880%0.801SS**  trans-73.993.9178.9-81.2-89.3000112.7
424S31.8Very low32Very low113 Ų113141.7 Ų141.779%0.7980%0.798SS**  trans-146.344.5163.859.40000113.1A422 K426A422-S424 PolarHBondContact O-N 2.86Å; S424-K426 PolarHBondContact O-N 2.86Å
425G28.6Very low32.2Very low76 Ų76140.3 Ų140.378%0.78479%0.792SS**  trans-82.4108.5179.100000113.9
426K31.1Very low32.5Very low200 Ų200139.7 Ų139.787%0.8779%0.786SS**  trans-175.583.9149.8-103.8166.6-174.3-173.50110.5S424S424-K426 PolarHBondContact O-N 2.86Å
427C27.3Very low32.7Very low129 Ų129141.2 Ų141.287%0.87278%0.775SS**  trans161.662.3152.7-910000112.2
428I32.6Very low32.9Very low160 Ų160139.5 Ų139.582%0.82176%0.761SS**  trans-139.158.2166.2-45.8179000109.7
429V30.7Very low33.2Very low145 Ų145138.7 Ų138.788%0.87975%0.754SS**  trans-126.2105.1171.4-1740000107.5
430G32.9Very low33.7Very low47 Ų47135 Ų13549%0.48574%0.742SS.*SBendtrans160.5-49.2-177.800000112.9R432G430-R432 PolarHBondContact O-N 2.61Å
431C38.5Very low34.1Very low104 Ų104127 Ų12770%0.70371%0.71SS**THydrogen-bonded Turntrans-84.2-3.5-170.9-140.10000115.8
432R36.8Very low34.4Very low225 Ų225125.6 Ų125.685%0.84970%0.703SS**THydrogen-bonded Turntrans-91.5-19.3176.5-88.2-173.4177.9177.60.3114.6G430G430-R432 PolarHBondContact O-N 2.61Å
433L37.4Very low34.6Very low136 Ų136127.6 Ų127.671%0.71270%0.701SS**G310 helixtrans-76.1-21.3-174.7-88.1146.1000113.9R435L433-R435 VanDerWaalsContact C-N 3.34Å; L433-R435 PolarHBondContact O-N 3.48Å
434L39.2Very low35.2Very low121 Ų121121.4 Ų121.463%0.63468%0.677SS**G310 helixtrans-80.2-8.5179.1-74166.2000114.5G436L434-G436 PolarHBondContact O-N 3.32Å; L434-G436 VanDerWaalsContact O-N 3.14Å
435R36.2Very low35.7Very low225 Ų225119 Ų11985%0.84965%0.654SS**G310 helixtrans-76.99.7-180-69.9-170176-168.2-3.9114.6L433L433-R435 VanDerWaalsContact C-N 3.34Å; L433-R435 PolarHBondContact O-N 3.48Å
436G36.6Very low36.4Very low70 Ų70120.7 Ų120.772%0.72265%0.645SS**G310 helixtrans-99.6-1.9-17800000115.6L434L434-G436 PolarHBondContact O-N 3.32Å; L434-G436 VanDerWaalsContact O-N 3.14Å
437I36.1Very low37.2Very low104 Ų104117.9 Ų117.953%0.53364%0.635SS.*SBendtrans-117.8105.9-166.4-51.4178.5000110.7
438R34.5Very low38.3Very low162 Ų162115.2 Ų115.261%0.61161%0.612SS**  trans53.7108.6165.5-78.4-178.587.31561117.1D440 A441R438-D440 WeakPolarHBondContact CB-OD1 2.98Å; R438-D440 WeakPolarHBondContact CG-OD1 3.19Å; R438-D440 IonicContact CZ-OD2 2.93Å; R438-D440 IonicContact NE-OD1 3.18Å; R438-D440 PolarHBondContact NE-OD1 3.05Å; R438-D440 IonicContact NE-OD2 2.92Å; R438-D440 PolarHBondContact NE-OD2 2.96Å; R438-D440 IonicContact NH2-OD2 3.85Å; R438-D440 PolarHBondContact NH2-OD2 3.19Å; R438-D440 PolarHBondContact O-N 2.82Å; R438-D440 VanDerWaalsContact O-N 3.11Å; R438-A441 HydrophobicContact CB-CB 4.28Å; R438-A441 WeakPolarHBondContact O-CB 3.28Å; R438-A441 PolarHBondContact O-N 3.48Å
439A37.7Very low39Very low74 Ų74110.8 Ų110.861%0.61259%0.585SS**THydrogen-bonded Turntrans-60.3-18.1171.300000113.7E442A439-E442 WeakPolarHBondContact O-CB 3.36Å
440D39.1Very low40Very low97 Ų97108 Ų10852%0.51957%0.572SS.*THydrogen-bonded Turntrans-79-15.8171.546.7-42.8000114R438R438-D440 WeakPolarHBondContact CB-OD1 2.98Å; R438-D440 WeakPolarHBondContact CG-OD1 3.19Å; R438-D440 IonicContact CZ-OD2 2.93Å; R438-D440 IonicContact NE-OD1 3.18Å; R438-D440 PolarHBondContact NE-OD1 3.05Å; R438-D440 IonicContact NE-OD2 2.92Å; R438-D440 PolarHBondContact NE-OD2 2.96Å; R438-D440 IonicContact NH2-OD2 3.85Å; R438-D440 PolarHBondContact NH2-OD2 3.19Å; R438-D440 PolarHBondContact O-N 2.82Å; R438-D440 VanDerWaalsContact O-N 3.11Å
441A40.1Very low40.9Very low29 Ų29113.3 Ų113.324%0.2458%0.584CS.*THydrogen-bonded Turntrans-89.4-14.5168.900000113.3R438 L443 T444 I445R438-A441 HydrophobicContact CB-CB 4.28Å; R438-A441 WeakPolarHBondContact O-CB 3.28Å; R438-A441 PolarHBondContact O-N 3.48Å; A441-L443 PolarHBondContact O-N 3.38Å; A441-T444 PolarHBondContact O-N 3.48Å; A441-T444 PolarHBondContact O-OG1 3.06Å; A441-T444 VanDerWaalsContact O-OG1 3.12Å; A441-I445 HydrophobicContact CB-CD1 4.4Å; A441-I445 VanDerWaalsContact O-CG1 3.29Å; A441-I445 WeakPolarHBondContact O-CG1 3.27Å; A441-I445 PolarHBondContact O-N 3.35Å; A441-I445 VanDerWaalsContact O-N 3.12Å
442E35.5Very low41.6Very low134 Ų134108.5 Ų108.563%0.62655%0.552SS**Hα-helixtrans-60-34-179.2-133.9170.317600111.8A439A439-E442 WeakPolarHBondContact O-CB 3.36Å
443L34.9Very low42.4Very low135 Ų135100.8 Ų100.871%0.70754%0.543SS*.Hα-helixtrans-79.7-31179.9-85152000114.8A441A441-L443 PolarHBondContact O-N 3.38Å
444T42.6Very low43.3Very low64 Ų6495.5 Ų95.539%0.39352%0.516SS..Hα-helixtrans-80.6-35.7177.442.30000111.6A441 D446 Q447 D448A441-T444 PolarHBondContact O-N 3.48Å; A441-T444 PolarHBondContact O-OG1 3.06Å; A441-T444 VanDerWaalsContact O-OG1 3.12Å; T444-D446 PolarHBondContact O-N 3.42Å; T444-Q447 PolarHBondContact O-N 2.86Å; T444-D448 PolarHBondContact O-N 3.35Å
445I41.2Very low44.1Very low63 Ų6394 Ų9432%0.32351%0.513SS..Hα-helixtrans-59.3-47.7175.8-70.6169.4000110.9A441 Q447 D448 W449A441-I445 HydrophobicContact CB-CD1 4.4Å; A441-I445 VanDerWaalsContact O-CG1 3.29Å; A441-I445 WeakPolarHBondContact O-CG1 3.27Å; A441-I445 PolarHBondContact O-N 3.35Å; A441-I445 VanDerWaalsContact O-N 3.12Å; I445-Q447 VanDerWaalsContact C-N 3.27Å; I445-Q447 PolarHBondContact O-N 2.86Å; I445-D448 PolarHBondContact O-N 2.85Å; I445-W449 HydrophobicContact CG2-CG 4.29Å; I445-W449 VanDerWaalsContact O-CB 3.25Å; I445-W449 WeakPolarHBondContact O-CB 3.19Å; I445-W449 PolarHBondContact O-N 2.91Å
446D43.9Very low44.8Very low111 Ų11188.1 Ų88.159%0.59450%0.498SS*.Hα-helixtrans-64.2-30178.6-96.5-29.4000113.2T444 S450T444-D446 PolarHBondContact O-N 3.42Å; D446-S450 PolarHBondContact O-N 2.89Å
447Q48.1Very low45.5Very low141 Ų14192 Ų9266%0.65950%0.502SS*.Hα-helixtrans-70.9-55.1174.7-74.1-173.5-24.900111.7T444 I445 W449 S450T444-Q447 PolarHBondContact O-N 2.86Å; I445-Q447 VanDerWaalsContact C-N 3.27Å; I445-Q447 PolarHBondContact O-N 2.86Å; Q447-W449 VanDerWaalsContact C-N 3.31Å; Q447-W449 PolarHBondContact O-N 2.85Å; Q447-S450 WeakPolarHBondContact O-CB 3.39Å; Q447-S450 PolarHBondContact O-N 3.24Å; Q447-S450 PolarHBondContact O-OG 2.75Å
448D50Low46.2Very low72 Ų7288.7 Ų88.739%0.38549%0.487SS..Hα-helixtrans-65.8-31.3-177.8-73.2-35.7000112.9T444 I445 S450 V474T444-D448 PolarHBondContact O-N 3.35Å; I445-D448 PolarHBondContact O-N 2.85Å; D448-S450 VanDerWaalsContact C-N 3.33Å; D448-V474 HydrophobicContact CB-CG1 4.1Å
449W47.3Very low46.8Very low67 Ų6784.4 Ų84.425%0.25448%0.48SS..Hα-helixtrans-76.6-19.8178.3-76.262.4000113.2I445 Q447 E451 A452 I456 K471I445-W449 HydrophobicContact CG2-CG 4.29Å; I445-W449 VanDerWaalsContact O-CB 3.25Å; I445-W449 WeakPolarHBondContact O-CB 3.19Å; I445-W449 PolarHBondContact O-N 2.91Å; Q447-W449 VanDerWaalsContact C-N 3.31Å; Q447-W449 PolarHBondContact O-N 2.85Å; W449-E451 VanDerWaalsContact C-N 3.33Å; W449-A452 PolarHBondContact O-N 3.24Å; W449-I456 HydrophobicContact CE3-CD1 4.43Å; W449-I456 HydrophobicContact CE3-CG1 4.05Å; W449-K471 HydrophobicContact CE3-CD 4.17Å; W449-K471 HydrophobicContact CE3-CG 4.2Å; W449-K471 HydrophobicContact CH2-CB 4.41Å; W449-K471 HydrophobicContact CH2-CD 4.41Å; W449-K471 HydrophobicContact CH2-CG 4.28Å; W449-K471 HydrophobicContact CZ3-CD 3.73Å; W449-K471 HydrophobicContact CZ3-CG 3.93Å
450S50.7Low47.2Very low87 Ų8785.5 Ų85.561%0.60848%0.475SS*.Hα-helixtrans-69.3-28.7175.476.50000113D446 Q447 D448 A452D446-S450 PolarHBondContact O-N 2.89Å; Q447-S450 WeakPolarHBondContact O-CB 3.39Å; Q447-S450 PolarHBondContact O-N 3.24Å; Q447-S450 PolarHBondContact O-OG 2.75Å; D448-S450 VanDerWaalsContact C-N 3.33Å; S450-A452 PolarHBondContact O-N 3Å
451E52.6Low47.5Very low159 Ų15986 Ų8674%0.74349%0.486SS*.THydrogen-bonded Turntrans-71.9-15.8175.6-60.1-160.7154.500113.4W449 G453W449-E451 VanDerWaalsContact C-N 3.33Å; E451-G453 VanDerWaalsContact C-N 3.26Å; E451-G453 PolarHBondContact O-N 3.35Å
452A53.3Low47.9Very low3 Ų390.7 Ų90.73%0.02551%0.507CS..THydrogen-bonded Turntrans-825.6-178.500000114.6W449 S450 T454 K470 K471W449-A452 PolarHBondContact O-N 3.24Å; S450-A452 PolarHBondContact O-N 3Å; A452-T454 PolarHBondContact O-N 3.21Å; A452-T454 PolarHBondContact O-OG1 3.31Å; A452-T454 VanDerWaalsContact O-OG1 3.08Å; A452-K470 HydrophobicContact CB-CB 4.45Å; A452-K471 HydrophobicContact CB-CD 4.47Å; A452-K471 HydrophobicContact CB-CG 3.99Å
453G54.5Low48.7Very low63 Ų6385.5 Ų85.565%0.64948%0.484SS*.SBendtrans64.4-4.7165.200000117.8E451E451-G453 VanDerWaalsContact C-N 3.26Å; E451-G453 PolarHBondContact O-N 3.35Å
454T54.5Low49.6Very low25 Ų2581.1 Ų81.115%0.15346%0.464CS..SBendtrans-128.9120-174.844.30000110.2A452 D467 K471A452-T454 PolarHBondContact O-N 3.21Å; A452-T454 PolarHBondContact O-OG1 3.31Å; A452-T454 VanDerWaalsContact O-OG1 3.08Å; T454-D467 HydrophobicContact CG2-CB 4.15Å; T454-K471 PolarHBondContact O-NZ 2.81Å; T454-K471 PolarHBondContact OG1-NZ 2.98Å
455P57.3Low49.9Very low88 Ų8880 Ų8057%0.57146%0.462SS*.  trans-50146.6179.6-28.534000113.1D457 T458P455-D457 PolarHBondContact O-N 3.32Å; P455-T458 WeakPolarHBondContact CD-OG1 3.35Å; P455-T458 VanDerWaalsContact O-CB 3.25Å; P455-T458 WeakPolarHBondContact O-CB 3.33Å; P455-T458 PolarHBondContact O-N 3.25Å; P455-T458 PolarHBondContact O-OG1 3.48Å
456I50.1Low50.7Low102 Ų10280.4 Ų80.452%0.52347%0.47SS..THydrogen-bonded Turntrans-58.1-32.9179-73.2172.5000111.7W449 T458W449-I456 HydrophobicContact CE3-CD1 4.43Å; W449-I456 HydrophobicContact CE3-CG1 4.05Å; I456-T458 PolarHBondContact O-N 3.41Å
457D51.2Low51.5Low152 Ų15276.2 Ų76.281%0.81345%0.448SS*.THydrogen-bonded Turntrans-79.24.1177.9-55.3-63.7000114.7P455 P459P455-D457 PolarHBondContact O-N 3.32Å; D457-P459 WeakPolarHBondContact O-CD 3.07Å
458T51.2Low51.9Low35 Ų3571.3 Ų71.322%0.21543%0.426CS..SBendtrans-70.4122.9179.1-49.10000110P455 I456 L460 L462 V463P455-T458 WeakPolarHBondContact CD-OG1 3.35Å; P455-T458 VanDerWaalsContact O-CB 3.25Å; P455-T458 WeakPolarHBondContact O-CB 3.33Å; P455-T458 PolarHBondContact O-N 3.25Å; P455-T458 PolarHBondContact O-OG1 3.48Å; I456-T458 PolarHBondContact O-N 3.41Å; T458-L460 PolarHBondContact O-N 2.97Å; T458-L462 HydrophobicContact CG2-CB 3.82Å; T458-V463 HydrophobicContact CG2-CG2 3.87Å
459P47.1Very low52.2Low72 Ų7275.8 Ų75.847%0.46844%0.438SS..  trans-52.2137.8171.8-26.333.7000111.3D457 S461 L462D457-P459 WeakPolarHBondContact O-CD 3.07Å; P459-S461 PolarHBondContact O-N 3.43Å; P459-L462 HydrophobicContact CB-CD1 4.43Å; P459-L462 HydrophobicContact CB-CG 4.46Å; P459-L462 HydrophobicContact CG-CD1 4.13Å; P459-L462 WeakPolarHBondContact O-CA 3.32Å; P459-L462 PolarHBondContact O-N 3.34Å
460L45.7Very low52.8Low96 Ų9677.1 Ų77.150%0.50345%0.445SS..G310 helixtrans-56.5-25.4-179.9-82.4164.3000113.4T458 L462 V463 L468 Y506T458-L460 PolarHBondContact O-N 2.97Å; L460-L462 PolarHBondContact O-N 3.43Å; L460-V463 PolarHBondContact O-N 3.47Å; L460-L468 HydrophobicContact CD2-CD1 3.61Å; L460-Y506 HydrophobicContact CD1-CE2 4.47Å
461S44.9Very low53.2Low109 Ų10974.2 Ų74.276%0.76242%0.422SS*.G310 helixtrans-70.2-6172.555.20000115.2P459P459-S461 PolarHBondContact O-N 3.43Å
462L49.2Very low53.4Low127 Ų12769.3 Ų69.367%0.66540%0.4SS*.G310 helixtrans-1210.5180-61.9178.6000112.9T458 P459 L460T458-L462 HydrophobicContact CG2-CB 3.82Å; P459-L462 HydrophobicContact CB-CD1 4.43Å; P459-L462 HydrophobicContact CB-CG 4.46Å; P459-L462 HydrophobicContact CG-CD1 4.13Å; P459-L462 WeakPolarHBondContact O-CA 3.32Å; P459-L462 PolarHBondContact O-N 3.34Å; L460-L462 PolarHBondContact O-N 3.43Å
463V51.7Low53.7Low24 Ų2472.8 Ų72.815%0.14542%0.418CS..SBendtrans-88.4130.5177.4-179.90000109.3T458 L460 D467 L468T458-V463 HydrophobicContact CG2-CG2 3.87Å; L460-V463 PolarHBondContact O-N 3.47Å; V463-D467 HydrophobicContact CG1-CB 4.07Å; V463-L468 HydrophobicContact CG1-CB 4.39Å; V463-L468 HydrophobicContact CG1-CD1 4.28Å
464S54.5Low53.9Low43 Ų4371 Ų7130%0.30139%0.394SS..  trans-66.7147.1177.883.50000111.4S466 D467 L468S464-S466 PolarHBondContact O-N 2.72Å; S464-S466 VanDerWaalsContact O-N 3.09Å; S464-S466 PolarHBondContact OG-OG 3.25Å; S464-D467 PolarHBondContact O-N 3.11Å; S464-D467 PolarHBondContact OG-N 2.79Å; S464-D467 VanDerWaalsContact OG-N 3.08Å; S464-D467 PolarHBondContact OG-OD2 2.8Å; S464-L468 PolarHBondContact O-N 2.55Å
465A49.7Very low53.7Low42 Ų4272.2 Ų72.235%0.34740%0.403SS..Hα-helixtrans-56.1-28.6175.100000112.8R469A465-R469 VanDerWaalsContact O-CG 3.28Å; A465-R469 WeakPolarHBondContact O-CG 3.34Å; A465-R469 PolarHBondContact O-N 3.29Å
466S58Low53.6Low70 Ų7070.8 Ų70.849%0.4940%0.396SS..Hα-helixtrans-66.3-45.4171.7220000113.2S464 R469 K470S464-S466 PolarHBondContact O-N 2.72Å; S464-S466 VanDerWaalsContact O-N 3.09Å; S464-S466 PolarHBondContact OG-OG 3.25Å; S466-R469 WeakPolarHBondContact O-CB 3.25Å; S466-R469 PolarHBondContact O-N 2.78Å; S466-K470 PolarHBondContact O-N 3.41Å; S466-K470 VanDerWaalsContact O-N 3.16Å
467D59.4Low53.8Low23 Ų2373.2 Ų73.212%0.12340%0.398CS..Hα-helixtrans-77.2-29.8-178.2-57.9-46.8000111.8T454 V463 S464 R469 K470 K471T454-D467 HydrophobicContact CG2-CB 4.15Å; V463-D467 HydrophobicContact CG1-CB 4.07Å; S464-D467 PolarHBondContact O-N 3.11Å; S464-D467 PolarHBondContact OG-N 2.79Å; S464-D467 VanDerWaalsContact OG-N 3.08Å; S464-D467 PolarHBondContact OG-OD2 2.8Å; D467-R469 VanDerWaalsContact C-N 3.34Å; D467-K470 PolarHBondContact O-N 3.17Å; D467-K470 IonicContact OD1-NZ 2.72Å; D467-K470 PolarHBondContact OD1-NZ 3.47Å; D467-K471 WeakPolarHBondContact O-CG 3.25Å; D467-K471 PolarHBondContact O-N 2.81Å
468L56.3Low53.8Low39 Ų3969.8 Ų69.820%0.20438%0.379CS..Hα-helixtrans-60.9-43.4168.4-155.582000110.9L460 V463 S464 K470 K471 I472 L503L460-L468 HydrophobicContact CD2-CD1 3.61Å; V463-L468 HydrophobicContact CG1-CB 4.39Å; V463-L468 HydrophobicContact CG1-CD1 4.28Å; S464-L468 PolarHBondContact O-N 2.55Å; L468-K470 PolarHBondContact O-N 3.38Å; L468-K471 PolarHBondContact O-N 2.87Å; L468-I472 HydrophobicContact CG-CD1 4.39Å; L468-I472 WeakPolarHBondContact O-CD1 3.3Å; L468-I472 WeakPolarHBondContact O-CG1 3.47Å; L468-I472 PolarHBondContact O-N 3.05Å; L468-L503 HydrophobicContact CD2-CD2 3.85Å
469R56.1Low53.7Low166 Ų16671.9 Ų71.963%0.62639%0.392SS*.Hα-helixtrans-60.9-42175-75.8172.3-172.2-126.56.2112.9A465 S466 D467 I472 D473A465-R469 VanDerWaalsContact O-CG 3.28Å; A465-R469 WeakPolarHBondContact O-CG 3.34Å; A465-R469 PolarHBondContact O-N 3.29Å; S466-R469 WeakPolarHBondContact O-CB 3.25Å; S466-R469 PolarHBondContact O-N 2.78Å; D467-R469 VanDerWaalsContact C-N 3.34Å; R469-I472 PolarHBondContact O-N 3.46Å; R469-D473 PolarHBondContact O-N 3.05Å
470K62Low53.8Low95 Ų9572 Ų7241%0.41340%0.395SS..Hα-helixtrans-59.6-48174.4-65.4173.2-170161.70111.4A452 S466 D467 L468 I472 D473 V474A452-K470 HydrophobicContact CB-CB 4.45Å; S466-K470 PolarHBondContact O-N 3.41Å; S466-K470 VanDerWaalsContact O-N 3.16Å; D467-K470 PolarHBondContact O-N 3.17Å; D467-K470 IonicContact OD1-NZ 2.72Å; D467-K470 PolarHBondContact OD1-NZ 3.47Å; L468-K470 PolarHBondContact O-N 3.38Å; K470-I472 VanDerWaalsContact C-N 3.29Å; K470-I472 PolarHBondContact O-N 3.41Å; K470-D473 PolarHBondContact O-N 3.48Å; K470-D473 VanDerWaalsContact O-N 3.11Å; K470-V474 WeakPolarHBondContact O-CG2 3.35Å; K470-V474 PolarHBondContact O-N 2.93Å
471K57.7Low53.9Low26 Ų2673.9 Ų73.911%0.11341%0.405CS..Hα-helixtrans-61.4-34.8178.9-74.2171.2171.3169.70112.4W449 A452 T454 D467 L468 C475W449-K471 HydrophobicContact CE3-CD 4.17Å; W449-K471 HydrophobicContact CE3-CG 4.2Å; W449-K471 HydrophobicContact CH2-CB 4.41Å; W449-K471 HydrophobicContact CH2-CD 4.41Å; W449-K471 HydrophobicContact CH2-CG 4.28Å; W449-K471 HydrophobicContact CZ3-CD 3.73Å; W449-K471 HydrophobicContact CZ3-CG 3.93Å; A452-K471 HydrophobicContact CB-CD 4.47Å; A452-K471 HydrophobicContact CB-CG 3.99Å; T454-K471 PolarHBondContact O-NZ 2.81Å; T454-K471 PolarHBondContact OG1-NZ 2.98Å; D467-K471 WeakPolarHBondContact O-CG 3.25Å; D467-K471 PolarHBondContact O-N 2.81Å; L468-K471 PolarHBondContact O-N 2.87Å; K471-C475 PolarHBondContact O-N 2.76Å; K471-C475 VanDerWaalsContact O-N 3.11Å; K471-C475 PolarHBondContact O-SG 3.43Å; K471-C475 VanDerWaalsContact O-SG 3.41Å
472I57.4Low53.8Low55 Ų5572.1 Ų72.128%0.28240%0.397SS..Hα-helixtrans-68.9-40.6173.5-62.7157000111.7L468 R469 K470 C475 S476 L503L468-I472 HydrophobicContact CG-CD1 4.39Å; L468-I472 WeakPolarHBondContact O-CD1 3.3Å; L468-I472 WeakPolarHBondContact O-CG1 3.47Å; L468-I472 PolarHBondContact O-N 3.05Å; R469-I472 PolarHBondContact O-N 3.46Å; K470-I472 VanDerWaalsContact C-N 3.29Å; K470-I472 PolarHBondContact O-N 3.41Å; I472-C475 PolarHBondContact O-N 2.94Å; I472-S476 WeakPolarHBondContact O-CB 3.34Å; I472-S476 PolarHBondContact O-N 3.36Å; I472-S476 PolarHBondContact O-OG 3.31Å; I472-L503 HydrophobicContact CD1-CD1 3.75Å; I472-L503 HydrophobicContact CD1-CD2 3.41Å; I472-L503 VanDerWaalsContact CD1-CD2 3.41Å; I472-L503 HydrophobicContact CD1-CG 4.24Å; I472-L503 HydrophobicContact CG1-CD1 3.96Å; I472-L503 HydrophobicContact CG1-CD2 4.16Å; I472-L503 HydrophobicContact CG2-CD1 4.46Å
473D58.7Low53.3Low76 Ų7671 Ų7141%0.40640%0.4SS..Hα-helixtrans-65.2-42.7178.8-162.362.2000111.3R469 K470 S476 R477R469-D473 PolarHBondContact O-N 3.05Å; K470-D473 PolarHBondContact O-N 3.48Å; K470-D473 VanDerWaalsContact O-N 3.11Å; D473-S476 WeakPolarHBondContact O-CB 3.06Å; D473-S476 PolarHBondContact O-N 2.92Å; D473-R477 WeakPolarHBondContact O-CG 3.5Å; D473-R477 PolarHBondContact O-N 3.24Å; D473-R477 IonicContact OD2-CZ 3.64Å; D473-R477 IonicContact OD2-NE 3.89Å; D473-R477 PolarHBondContact OD2-NE 3.12Å; D473-R477 IonicContact OD2-NH2 3.63Å; D473-R477 PolarHBondContact OD2-NH2 3.28Å
474V60.3Low52.6Low26 Ų2676.1 Ų76.116%0.15843%0.426CS..Hα-helixtrans-59.3-50.5172.91740000111.3D448 K470 S476 R477 L478D448-V474 HydrophobicContact CB-CG1 4.1Å; K470-V474 WeakPolarHBondContact O-CG2 3.35Å; K470-V474 PolarHBondContact O-N 2.93Å; V474-S476 VanDerWaalsContact C-N 3.26Å; V474-S476 PolarHBondContact O-N 2.84Å; V474-R477 PolarHBondContact O-N 3.39Å; V474-L478 HydrophobicContact CG1-CD1 4Å; V474-L478 WeakPolarHBondContact O-CG 3.49Å; V474-L478 PolarHBondContact O-N 3.27Å
475C49.8Very low51.7Low51 Ų5182.1 Ų82.135%0.34546%0.455SS..Hα-helixtrans-58.8-37.3175.2-74.40000112.6K471 I472 T479K471-C475 PolarHBondContact O-N 2.76Å; K471-C475 VanDerWaalsContact O-N 3.11Å; K471-C475 PolarHBondContact O-SG 3.43Å; K471-C475 VanDerWaalsContact O-SG 3.41Å; I472-C475 PolarHBondContact O-N 2.94Å; C475-T479 WeakPolarHBondContact O-CG2 3.44Å; C475-T479 PolarHBondContact O-N 3.23Å; C475-T479 VanDerWaalsContact O-N 3.15Å; C475-T479 PolarHBondContact O-OG1 3Å
476S53.8Low51Low58 Ų5887.3 Ų87.341%0.40648%0.476SS..Hα-helixtrans-65.4-45.2179.5-57.80000111.3I472 D473 V474 T479 S480I472-S476 WeakPolarHBondContact O-CB 3.34Å; I472-S476 PolarHBondContact O-N 3.36Å; I472-S476 PolarHBondContact O-OG 3.31Å; D473-S476 WeakPolarHBondContact O-CB 3.06Å; D473-S476 PolarHBondContact O-N 2.92Å; V474-S476 VanDerWaalsContact C-N 3.26Å; V474-S476 PolarHBondContact O-N 2.84Å; S476-T479 PolarHBondContact O-N 3.24Å; S476-T479 PolarHBondContact O-OG1 3.17Å; S476-S480 PolarHBondContact O-N 3.29Å; S476-S480 VanDerWaalsContact O-N 3.09Å; S476-S480 PolarHBondContact O-OG 3.1Å
477R55Low49.9Very low153 Ų15392.6 Ų92.658%0.57749%0.493SS*.Hα-helixtrans-61.6-46.5176.6-67173.1-167.3-1546.8112.2D473 V474 T479 S480 D481D473-R477 WeakPolarHBondContact O-CG 3.5Å; D473-R477 PolarHBondContact O-N 3.24Å; D473-R477 IonicContact OD2-CZ 3.64Å; D473-R477 IonicContact OD2-NE 3.89Å; D473-R477 PolarHBondContact OD2-NE 3.12Å; D473-R477 IonicContact OD2-NH2 3.63Å; D473-R477 PolarHBondContact OD2-NH2 3.28Å; V474-R477 PolarHBondContact O-N 3.39Å; R477-T479 PolarHBondContact O-N 3.34Å; R477-S480 WeakPolarHBondContact CA-OG 3.46Å; R477-S480 PolarHBondContact O-N 2.95Å; R477-S480 PolarHBondContact O-OG 3.06Å; R477-D481 PolarHBondContact O-N 2.69Å
478L51.6Low49Very low80 Ų8097.1 Ų97.142%0.41952%0.524SS..Hα-helixtrans-60.3-27.7176.4-67.9171.5000112.7V474V474-L478 HydrophobicContact CG1-CD1 4Å; V474-L478 WeakPolarHBondContact O-CG 3.49Å; V474-L478 PolarHBondContact O-N 3.27Å
479T49.2Very low48Very low78 Ų7899.1 Ų99.148%0.47954%0.54SS..Hα-helixtrans-86-17173.359.90000115.1C475 S476 R477C475-T479 WeakPolarHBondContact O-CG2 3.44Å; C475-T479 PolarHBondContact O-N 3.23Å; C475-T479 VanDerWaalsContact O-N 3.15Å; C475-T479 PolarHBondContact O-OG1 3Å; S476-T479 PolarHBondContact O-N 3.24Å; S476-T479 PolarHBondContact O-OG1 3.17Å; R477-T479 PolarHBondContact O-N 3.34Å
480S49.8Very low47Very low75 Ų7597.4 Ų97.452%0.52454%0.543SS..Hα-helixtrans-87.2-29177.654.40000113.5S476 R477 A482S476-S480 PolarHBondContact O-N 3.29Å; S476-S480 VanDerWaalsContact O-N 3.09Å; S476-S480 PolarHBondContact O-OG 3.1Å; R477-S480 WeakPolarHBondContact CA-OG 3.46Å; R477-S480 PolarHBondContact O-N 2.95Å; R477-S480 PolarHBondContact O-OG 3.06Å; S480-A482 VanDerWaalsContact C-N 3.26Å; S480-A482 PolarHBondContact O-N 3.37Å
481D48Very low45.8Very low135 Ų13599.9 Ų99.972%0.72256%0.556SS**SBendtrans-81.7-2.2-179.2-68.2-25.5000113.7R477 S483R477-D481 PolarHBondContact O-N 2.69Å; D481-S483 PolarHBondContact O-N 3.03Å
482A41.5Very low44.7Very low72 Ų72104.3 Ų104.360%0.59558%0.578SS**  trans-75.755.7174.600000113S480 L484S480-A482 VanDerWaalsContact C-N 3.26Å; S480-A482 PolarHBondContact O-N 3.37Å; A482-L484 VanDerWaalsContact C-N 3.28Å; A482-L484 PolarHBondContact O-N 3.27Å
483S38.3Very low43.8Very low104 Ų104104.3 Ų104.373%0.72759%0.587SS**  trans-86.652.7175.6-66.10000112.9D481D481-S483 PolarHBondContact O-N 3.03Å
484L38.8Very low42.9Very low131 Ų131105.4 Ų105.469%0.68659%0.592SS**SBendtrans-131.8134.8175.8-70.4174.2000110.9A482 L486A482-L484 VanDerWaalsContact C-N 3.28Å; A482-L484 PolarHBondContact O-N 3.27Å; L484-L486 PolarHBondContact O-N 2.98Å
485D34.6Very low42Very low169 Ų169106.3 Ų106.390%0.90460%0.602SS**  trans-65.780.1-167.1-54.5-83.6000114.5
486L35.4Very low41.6Very low152 Ų152112.5 Ų112.580%0.79662%0.618SS**  trans-121.3136.4161.4-76.391.7000109.5L484L484-L486 PolarHBondContact O-N 2.98Å
487E35.3Very low41.3Very low180 Ų180116.6 Ų116.684%0.84163%0.631SS**  trans-55.9140.7177.1-66.9-155.912800110.9C489E487-C489 PolarHBondContact O-N 3.13Å
488P39.6Very low40.7Very low119 Ų119112.9 Ų112.977%0.77363%0.625SS**  trans-68.298.5-178.628.4-34.2000109.6N490P488-N490 PolarHBondContact O-N 3.19Å; P488-N490 VanDerWaalsContact O-N 3.12Å
489C34.6Very low40.2Very low80 Ų80113.3 Ų113.354%0.54163%0.627SS.*  trans-52.3121.9169.1-71.10000108.8E487 E491 M492E487-C489 PolarHBondContact O-N 3.13Å; C489-E491 PolarHBondContact O-N 3.19Å; C489-M492 PolarHBondContact O-N 2.94Å
490N36.7Very low39.9Very low131 Ų131113.4 Ų113.470%0.70163%0.63SS**Hα-helixtrans-49.8-29.9-178.9-81.1-31.9000112.7P488 M492 A493 I494P488-N490 PolarHBondContact O-N 3.19Å; P488-N490 VanDerWaalsContact O-N 3.12Å; N490-M492 VanDerWaalsContact C-N 3.31Å; N490-M492 PolarHBondContact O-N 3.24Å; N490-A493 PolarHBondContact O-N 2.92Å; N490-I494 WeakPolarHBondContact O-CD1 3.5Å; N490-I494 VanDerWaalsContact O-CG1 3.27Å; N490-I494 WeakPolarHBondContact O-CG1 3.45Å; N490-I494 PolarHBondContact O-N 2.84Å
491E37Very low39.4Very low147 Ų147112 Ų11269%0.68762%0.622SS**Hα-helixtrans-57.6-35175-62.4-174.6127.800114.1C489 A495C489-E491 PolarHBondContact O-N 3.19Å; E491-A495 WeakPolarHBondContact O-CB 3.42Å; E491-A495 PolarHBondContact O-N 3.23Å
492M33.8Very low39Very low118 Ų118109.5 Ų109.558%0.58161%0.609SS**Hα-helixtrans-75.1-34.1176.7-79.1-179.364.200112.6C489 N490 A495 R496C489-M492 PolarHBondContact O-N 2.94Å; N490-M492 VanDerWaalsContact C-N 3.31Å; N490-M492 PolarHBondContact O-N 3.24Å; M492-A495 PolarHBondContact O-N 3.43Å; M492-R496 PolarHBondContact O-N 2.98Å
493A39.2Very low38.9Very low56 Ų56107.8 Ų107.846%0.46359%0.59SS.*Hα-helixtrans-64.7-46.9172.200000110.5N490 A495 R496 E497N490-A493 PolarHBondContact O-N 2.92Å; A493-A495 VanDerWaalsContact C-N 3.34Å; A493-A495 PolarHBondContact O-N 2.94Å; A493-R496 PolarHBondContact O-N 2.88Å; A493-R496 VanDerWaalsContact O-N 3.14Å; A493-E497 PolarHBondContact O-N 2.75Å
494I39Very low39.2Very low98 Ų98105.8 Ų105.850%0.50357%0.573SS.*Hα-helixtrans-58.7-44.6174.6-65.9162.7000110.7N490 R496 E497 V498N490-I494 WeakPolarHBondContact O-CD1 3.5Å; N490-I494 VanDerWaalsContact O-CG1 3.27Å; N490-I494 WeakPolarHBondContact O-CG1 3.45Å; N490-I494 PolarHBondContact O-N 2.84Å; I494-R496 VanDerWaalsContact C-N 3.32Å; I494-R496 PolarHBondContact O-N 2.77Å; I494-E497 PolarHBondContact O-N 3.42Å; I494-V498 HydrophobicContact CG2-CG2 4.15Å; I494-V498 WeakPolarHBondContact O-CB 3.45Å; I494-V498 VanDerWaalsContact O-CG2 3.24Å; I494-V498 WeakPolarHBondContact O-CG2 3.43Å; I494-V498 PolarHBondContact O-N 2.86Å
495A40.3Very low39.2Very low46 Ų46104.6 Ų104.638%0.3856%0.563SS.*Hα-helixtrans-59.7-41.4176.200000112.1E491 M492 A493 V498 I499E491-A495 WeakPolarHBondContact O-CB 3.42Å; E491-A495 PolarHBondContact O-N 3.23Å; M492-A495 PolarHBondContact O-N 3.43Å; A493-A495 VanDerWaalsContact C-N 3.34Å; A493-A495 PolarHBondContact O-N 2.94Å; A495-V498 PolarHBondContact O-N 3.12Å; A495-I499 WeakPolarHBondContact O-CB 3.49Å; A495-I499 WeakPolarHBondContact O-CD1 3.5Å; A495-I499 VanDerWaalsContact O-CG1 3.22Å; A495-I499 WeakPolarHBondContact O-CG1 3.42Å; A495-I499 PolarHBondContact O-N 3.34Å
496R43Very low39.4Very low180 Ų180100.9 Ų100.968%0.67954%0.537SS*.Hα-helixtrans-66.9-39.8178.4-149.6171.688.81574.4112.1M492 A493 I494 C500M492-R496 PolarHBondContact O-N 2.98Å; A493-R496 PolarHBondContact O-N 2.88Å; A493-R496 VanDerWaalsContact O-N 3.14Å; I494-R496 VanDerWaalsContact C-N 3.32Å; I494-R496 PolarHBondContact O-N 2.77Å; R496-C500 WeakPolarHBondContact O-CB 3.18Å; R496-C500 PolarHBondContact O-N 3.42Å
497E46.7Very low39.5Very low145 Ų145101.3 Ų101.368%0.67853%0.528SS*.Hα-helixtrans-67.3-43.6174-70.2-168.3160.700112.4A493 I494 I499 C500 A501A493-E497 PolarHBondContact O-N 2.75Å; I494-E497 PolarHBondContact O-N 3.42Å; E497-I499 VanDerWaalsContact C-N 3.34Å; E497-I499 PolarHBondContact O-N 3.11Å; E497-C500 PolarHBondContact O-N 3.4Å; E497-A501 WeakPolarHBondContact O-CB 3.17Å; E497-A501 PolarHBondContact O-N 3.16Å
498V42Very low39.8Very low74 Ų7495.8 Ų95.845%0.44851%0.506SS..Hα-helixtrans-63.7-37.7177.1169.90000111.5I494 A495 N502I494-V498 HydrophobicContact CG2-CG2 4.15Å; I494-V498 WeakPolarHBondContact O-CB 3.45Å; I494-V498 VanDerWaalsContact O-CG2 3.24Å; I494-V498 WeakPolarHBondContact O-CG2 3.43Å; I494-V498 PolarHBondContact O-N 2.86Å; A495-V498 PolarHBondContact O-N 3.12Å; V498-N502 WeakPolarHBondContact O-CB 3.48Å; V498-N502 PolarHBondContact O-N 3.16Å; V498-N502 PolarHBondContact O-ND2 3.1Å
499I42.4Very low39.6Very low90 Ų9092 Ų9246%0.46249%0.485SS..Hα-helixtrans-67.9-45.6174.1-69.8164.9000110.5A495 E497 A501 N502 L503A495-I499 WeakPolarHBondContact O-CB 3.49Å; A495-I499 WeakPolarHBondContact O-CD1 3.5Å; A495-I499 VanDerWaalsContact O-CG1 3.22Å; A495-I499 WeakPolarHBondContact O-CG1 3.42Å; A495-I499 PolarHBondContact O-N 3.34Å; E497-I499 VanDerWaalsContact C-N 3.34Å; E497-I499 PolarHBondContact O-N 3.11Å; I499-A501 PolarHBondContact O-N 3.15Å; I499-N502 PolarHBondContact O-N 3Å; I499-L503 HydrophobicContact CG2-CD1 3.79Å; I499-L503 HydrophobicContact CG2-CG 4.45Å; I499-L503 WeakPolarHBondContact O-CB 3.37Å; I499-L503 VanDerWaalsContact O-CG 3.27Å; I499-L503 WeakPolarHBondContact O-CG 3.3Å; I499-L503 PolarHBondContact O-N 3.38Å
500C43Very low39.6Very low80 Ų8093.2 Ų93.254%0.54148%0.483SS..Hα-helixtrans-60.2-42.1175-88.50000112.9R496 E497 L503 T504R496-C500 WeakPolarHBondContact O-CB 3.18Å; R496-C500 PolarHBondContact O-N 3.42Å; E497-C500 PolarHBondContact O-N 3.4Å; C500-L503 PolarHBondContact O-N 3.01Å; C500-T504 PolarHBondContact O-N 2.82Å; C500-T504 PolarHBondContact O-OG1 3.26Å
501A38.5Very low39.5Very low44 Ų4489.6 Ų89.636%0.36447%0.471SS..Hα-helixtrans-65.7-41.5178.100000112.5E497 I499 L503 T504 F505E497-A501 WeakPolarHBondContact O-CB 3.17Å; E497-A501 PolarHBondContact O-N 3.16Å; I499-A501 PolarHBondContact O-N 3.15Å; A501-L503 VanDerWaalsContact C-N 3.34Å; A501-T504 WeakPolarHBondContact CA-OG1 3.4Å; A501-T504 PolarHBondContact O-N 2.75Å; A501-T504 PolarHBondContact O-OG1 3.2Å; A501-T504 VanDerWaalsContact O-OG1 3.05Å; A501-F505 WeakPolarHBondContact O-CB 3.44Å; A501-F505 PolarHBondContact O-N 2.8Å
502N38.7Very low39.4Very low83 Ų8384.6 Ų84.644%0.44446%0.455SS..Hα-helixtrans-66.4-35.7173-78.3-62.7000111.7V498 I499 F505 Y506V498-N502 WeakPolarHBondContact O-CB 3.48Å; V498-N502 PolarHBondContact O-N 3.16Å; V498-N502 PolarHBondContact O-ND2 3.1Å; I499-N502 PolarHBondContact O-N 3Å; N502-F505 WeakPolarHBondContact O-CB 3.19Å; N502-F505 PolarHBondContact O-N 3.3Å; N502-Y506 WeakPolarHBondContact O-CD2 3.47Å; N502-Y506 PolarHBondContact O-N 3.31Å
503L41.2Very low39.4Very low36 Ų3686.8 Ų86.819%0.18846%0.464CS..Hα-helixtrans-70.9-33.8177.2-73.4168.8000113.4L468 I472 I499 C500 A501 R507L468-L503 HydrophobicContact CD2-CD2 3.85Å; I472-L503 HydrophobicContact CD1-CD1 3.75Å; I472-L503 HydrophobicContact CD1-CD2 3.41Å; I472-L503 VanDerWaalsContact CD1-CD2 3.41Å; I472-L503 HydrophobicContact CD1-CG 4.24Å; I472-L503 HydrophobicContact CG1-CD1 3.96Å; I472-L503 HydrophobicContact CG1-CD2 4.16Å; I472-L503 HydrophobicContact CG2-CD1 4.46Å; I499-L503 HydrophobicContact CG2-CD1 3.79Å; I499-L503 HydrophobicContact CG2-CG 4.45Å; I499-L503 WeakPolarHBondContact O-CB 3.37Å; I499-L503 VanDerWaalsContact O-CG 3.27Å; I499-L503 WeakPolarHBondContact O-CG 3.3Å; I499-L503 PolarHBondContact O-N 3.38Å; C500-L503 PolarHBondContact O-N 3.01Å; A501-L503 VanDerWaalsContact C-N 3.34Å; L503-R507 WeakPolarHBondContact O-CG 3.19Å; L503-R507 PolarHBondContact O-N 2.99Å
504T44.2Very low39.2Very low62 Ų6288.3 Ų88.338%0.3848%0.476SS..Hα-helixtrans-68.4-37.6167.833.70000111.6C500 A501 Y506 R507 T508C500-T504 PolarHBondContact O-N 2.82Å; C500-T504 PolarHBondContact O-OG1 3.26Å; A501-T504 WeakPolarHBondContact CA-OG1 3.4Å; A501-T504 PolarHBondContact O-N 2.75Å; A501-T504 PolarHBondContact O-OG1 3.2Å; A501-T504 VanDerWaalsContact O-OG1 3.05Å; T504-Y506 PolarHBondContact O-N 3Å; T504-R507 PolarHBondContact O-N 2.83Å; T504-T508 WeakPolarHBondContact O-CG2 3.18Å; T504-T508 PolarHBondContact O-N 3.47Å; T504-T508 PolarHBondContact O-OG1 2.79Å
505F38.5Very low39Very low107 Ų10789.6 Ų89.647%0.46948%0.484SS..Hα-helixtrans-58.8-43.5173-171.1-87.8000112.6A501 N502 T508 A509 A587A501-F505 WeakPolarHBondContact O-CB 3.44Å; A501-F505 PolarHBondContact O-N 2.8Å; N502-F505 WeakPolarHBondContact O-CB 3.19Å; N502-F505 PolarHBondContact O-N 3.3Å; F505-T508 PolarHBondContact O-OG1 3.2Å; F505-T508 VanDerWaalsContact O-OG1 3.08Å; F505-A509 WeakPolarHBondContact O-CB 3.07Å; F505-A509 PolarHBondContact O-N 2.86Å; F505-A587 HydrophobicContact CD2-CB 3.57Å; F505-A587 HydrophobicContact CE2-CB 3.6Å
506Y38.3Very low38.3Very low91 Ų9190.6 Ų90.636%0.35750%0.499SS..Hα-helixtrans-68-42.1174.8-78.5-69.3000112.9L460 N502 T504 T508 A509 E510L460-Y506 HydrophobicContact CD1-CE2 4.47Å; N502-Y506 WeakPolarHBondContact O-CD2 3.47Å; N502-Y506 PolarHBondContact O-N 3.31Å; T504-Y506 PolarHBondContact O-N 3Å; Y506-T508 VanDerWaalsContact C-N 3.32Å; Y506-T508 PolarHBondContact O-N 3.05Å; Y506-A509 WeakPolarHBondContact O-CB 3.48Å; Y506-A509 PolarHBondContact O-N 3.49Å; Y506-E510 PolarHBondContact O-N 3.5Å
507R36.9Very low37.8Very low161 Ų16191 Ų9161%0.60850%0.501SS*.Hα-helixtrans-64.1-34.7176-74.4-178.1-177.4-174.54.1113L503 T504 A511L503-R507 WeakPolarHBondContact O-CG 3.19Å; L503-R507 PolarHBondContact O-N 2.99Å; T504-R507 PolarHBondContact O-N 2.83Å; R507-A511 WeakPolarHBondContact O-CB 3.13Å; R507-A511 PolarHBondContact O-N 3.4Å; R507-A511 VanDerWaalsContact O-N 3.17Å
508T41.4Very low36.9Very low63 Ų6389 Ų8939%0.38750%0.498SS..Hα-helixtrans-76.3-29.1175.255.20000112.3T504 F505 Y506 A512T504-T508 WeakPolarHBondContact O-CG2 3.18Å; T504-T508 PolarHBondContact O-N 3.47Å; T504-T508 PolarHBondContact O-OG1 2.79Å; F505-T508 PolarHBondContact O-OG1 3.2Å; F505-T508 VanDerWaalsContact O-OG1 3.08Å; Y506-T508 VanDerWaalsContact C-N 3.32Å; Y506-T508 PolarHBondContact O-N 3.05Å; T508-A512 WeakPolarHBondContact O-CB 3.49Å; T508-A512 PolarHBondContact O-N 2.89Å
509A35.9Very low36.3Very low40 Ų4093 Ų9333%0.33152%0.523SS..Hα-helixtrans-65.8-50.1170.400000112.3F505 Y506 A511 A512 E513F505-A509 WeakPolarHBondContact O-CB 3.07Å; F505-A509 PolarHBondContact O-N 2.86Å; Y506-A509 WeakPolarHBondContact O-CB 3.48Å; Y506-A509 PolarHBondContact O-N 3.49Å; A509-A511 VanDerWaalsContact C-N 3.3Å; A509-A511 PolarHBondContact O-N 2.84Å; A509-A512 WeakPolarHBondContact O-CB 3.25Å; A509-A512 PolarHBondContact O-N 2.93Å; A509-E513 PolarHBondContact O-N 3.14Å
510E34.9Very low35.6Very low105 Ų10590.9 Ų90.949%0.49152%0.523SS..Hα-helixtrans-58.8-40.9175.7-69.8-177.1133.500111.6Y506 A512 E513 A514Y506-E510 PolarHBondContact O-N 3.5Å; E510-A512 VanDerWaalsContact C-N 3.28Å; E510-A512 PolarHBondContact O-N 2.92Å; E510-E513 PolarHBondContact O-N 3.19Å; E510-A514 PolarHBondContact O-N 2.81Å
511A34.5Very low35Very low55 Ų5590.9 Ų90.946%0.45552%0.524SS..Hα-helixtrans-69.4-21.717600000114R507 A509 N515R507-A511 WeakPolarHBondContact O-CB 3.13Å; R507-A511 PolarHBondContact O-N 3.4Å; R507-A511 VanDerWaalsContact O-N 3.17Å; A509-A511 VanDerWaalsContact C-N 3.3Å; A509-A511 PolarHBondContact O-N 2.84Å; A511-N515 PolarHBondContact O-ND2 3.44Å
512A34.2Very low35Very low42 Ų4291.2 Ų91.235%0.34752%0.516SS..Hα-helixtrans-81.7-38175.500000112.1T508 A509 E510 N515T508-A512 WeakPolarHBondContact O-CB 3.49Å; T508-A512 PolarHBondContact O-N 2.89Å; A509-A512 WeakPolarHBondContact O-CB 3.25Å; A509-A512 PolarHBondContact O-N 2.93Å; E510-A512 VanDerWaalsContact C-N 3.28Å; E510-A512 PolarHBondContact O-N 2.92Å; A512-N515 PolarHBondContact O-N 2.88Å
513E34.7Very low35.2Very low165 Ų16589.8 Ų89.877%0.77151%0.508SS*.Hα-helixtrans-67.5-37.5175.8-69.7-169.3132.400112A509 E510 N515 G516A509-E513 PolarHBondContact O-N 3.14Å; E510-E513 PolarHBondContact O-N 3.19Å; E513-N515 PolarHBondContact O-N 3.32Å; E513-G516 PolarHBondContact O-N 2.87Å
514A36Very low35.7Very low87 Ų8788.9 Ų88.972%0.71950%0.504SS*.THydrogen-bonded Turntrans-62-13.817500000114.6E510E510-A514 PolarHBondContact O-N 2.81Å
515N33.7Very low36.3Very low125 Ų12593.3 Ų93.367%0.66851%0.514SS*.THydrogen-bonded Turntrans-108.216.6-178-81.2-71.7000114.1A511 A512 E513 R517A511-N515 PolarHBondContact O-ND2 3.44Å; A512-N515 PolarHBondContact O-N 2.88Å; E513-N515 PolarHBondContact O-N 3.32Å; N515-R517 VanDerWaalsContact C-N 3.27Å; N515-R517 PolarHBondContact O-N 2.92Å; N515-R517 VanDerWaalsContact O-N 3.12Å
516G26.5Very low37.4Very low68 Ų6891.5 Ų91.570%0.70150%0.504SS*.THydrogen-bonded Turntrans61.826.7166.600000115.6E513 T518E513-G516 PolarHBondContact O-N 2.87Å; G516-T518 PolarHBondContact O-N 3.2Å
517R31.3Very low38.7Very low188 Ų18887.9 Ų87.971%0.70949%0.494SS*.  trans-73.8117.7177.7-75.9-173.3177.7168.94.4110.6N515N515-R517 VanDerWaalsContact C-N 3.27Å; N515-R517 PolarHBondContact O-N 2.92Å; N515-R517 VanDerWaalsContact O-N 3.12Å
518T29.1Very low40.3Very low102 Ų10287.2 Ų87.263%0.62649%0.492SS*.  trans-59.2135.3177.8400000112.2G516 G520G516-T518 PolarHBondContact O-N 3.2Å; T518-G520 VanDerWaalsContact C-N 3.27Å; T518-G520 PolarHBondContact O-N 2.9Å
519V28.1Very low41.5Very low159 Ų15984.8 Ų84.896%0.96448%0.479SS*.SBendtrans-69.682.4177.3-178.90000109.1
520G28.4Very low43.5Very low45 Ų4587.7 Ų87.746%0.46449%0.488SS..  trans-172.429.5-166.600000115.9R106 T518R106-G520 PolarHBondContact NE-O 2.87Å; T518-G520 VanDerWaalsContact C-N 3.27Å; T518-G520 PolarHBondContact O-N 2.9Å
521S31.2Very low45.8Very low81 Ų8186.8 Ų86.857%0.56649%0.486SS*.  trans-168.6104.6167.151.40000111.4
522Y36.9Very low48Very low50 Ų5089.3 Ų89.320%0.19649%0.487CS..  trans-94.1101.1152.4108.4-88.3000106P602 T615 K622Y522-P602 HydrophobicContact CE1-CG 4.37Å; Y522-P602 HydrophobicContact CE2-CG 3.52Å; Y522-P602 VanDerWaalsContact CZ-CG 3.41Å; Y522-P602 WeakPolarHBondContact OH-CG 3.45Å; Y522-T615 VanDerWaalsContact CE1-CB 3.47Å; Y522-T615 HydrophobicContact CE1-CG2 3.36Å; Y522-T615 VanDerWaalsContact OH-CB 3.27Å; Y522-T615 WeakPolarHBondContact OH-CB 3.39Å; Y522-T615 WeakPolarHBondContact OH-CG2 3.35Å; Y522-T615 PolarHBondContact OH-OG1 2.83Å; Y522-K622 HydrophobicContact CD1-CD 4.01Å; Y522-K622 VanDerWaalsContact CD2-NZ 3.34Å; Y522-K622 HydrophobicContact CE1-CD 3.42Å; Y522-K622 VanDerWaalsContact CE1-CD 3.42Å; Y522-K622 HydrophobicContact CE1-CG 3.95Å; Y522-K622 VanDerWaalsContact CE1-NZ 3.3Å
523M43.4Very low50.1Low53 Ų5393.5 Ų93.526%0.26150%0.5SS..  trans-140.9110.4166.9-78-154.775.900106.4R106 T108 R525 D614R106-M523 HydrophobicContact CB-SD 4.1Å; T108-M523 HydrophobicContact CG2-CE 3.76Å; M523-R525 PolarHBondContact O-N 3.16Å; M523-D614 WeakPolarHBondContact CE-OD1 3.3Å
524P50.8Low51.8Low17 Ų1788.7 Ų88.711%0.1148%0.478CS..  trans-61.4138.4178-13.223.3000109.8R526 V584 F596P524-R526 PolarHBondContact O-N 3.35Å; P524-V584 HydrophobicContact CB-CB 4.47Å; P524-V584 HydrophobicContact CB-CG1 3.21Å; P524-V584 HydrophobicContact CG-CG1 4.07Å; P524-F596 HydrophobicContact CB-CE2 4.19Å; P524-F596 HydrophobicContact CB-CZ 4.23Å; P524-F596 HydrophobicContact CG-CE1 4Å; P524-F596 HydrophobicContact CG-CE2 3.63Å; P524-F596 HydrophobicContact CG-CZ 3.28Å
525R57.4Low53.2Low155 Ų15586.6 Ų86.659%0.58547%0.465SS*.EExtended strand (participates in β ladder)trans-73.6102.4179.6-71.2-179.7173.2-91.5-3109M523 L558 E585M523-R525 PolarHBondContact O-N 3.16Å; R525-L558 HydrophobicContact CB-CD2 3.76Å; R525-E585 HydrophobicContact CB-CB 4.06Å; R525-E585 WeakPolarHBondContact CD-OE2 3.48Å; R525-E585 PolarHBondContact N-O 3.48Å; R525-E585 PolarHBondContact O-N 2.94Å
526R62.7Low54.4Low69 Ų6989.2 Ų89.226%0.2648%0.479SS..EExtended strand (participates in β ladder)trans-74.1140.6168.5-67.4-171-173.1-112.2-10.1110.4P524 F583 V584 E593 V612P524-R526 PolarHBondContact O-N 3.35Å; R526-F583 WeakPolarHBondContact CA-O 3.44Å; R526-V584 HydrophobicContact CG-CG2 4.16Å; R526-E593 IonicContact CZ-OE1 2.84Å; R526-E593 VanDerWaalsContact NH1-CD 3.33Å; R526-E593 IonicContact NH1-OE1 3.26Å; R526-E593 PolarHBondContact NH1-OE1 2.97Å; R526-V612 PolarHBondContact NH2-O 2.88Å
527G65.5Low55.9Low16 Ų1690.9 Ų90.917%0.16548%0.476CS..EExtended strand (participates in β ladder)trans-154.1174.1174.300000112.8F583G527-F583 PolarHBondContact N-O 3.44Å; G527-F583 VanDerWaalsContact O-CD1 3.22Å; G527-F583 WeakPolarHBondContact O-CD1 3.46Å; G527-F583 WeakPolarHBondContact O-CE1 3.02Å; G527-F583 PolarHBondContact O-N 3.01Å
528R69.3Low57.4Low147 Ų14787.9 Ų87.956%0.55548%0.484SS*.  trans-119138.2162.3-71.6-179.5179.7166.80.9108F112F112-R528 HydrophobicContact CE1-CG 4.25Å
529G66.8Low59.8Low12 Ų1293.3 Ų93.312%0.12449%0.493CS..  trans-71.1127.5173.800000109.8V555G529-V555 VanDerWaalsContact CA-CG1 3.44Å
530I79.2Confident62.4Low100 Ų10089.2 Ų89.251%0.51347%0.465SS..EExtended strand (participates in β ladder)trans-97.5109.2173.9-56.9177.4000108K532 L556I530-K532 HydrophobicContact CG2-CG 4.34Å; I530-K532 PolarHBondContact O-N 2.93Å; I530-L556 PolarHBondContact N-O 3.26Å; I530-L556 PolarHBondContact O-N 3.1Å
531L81.9Confident65.1Low87 Ų8788 Ų8846%0.45545%0.448SS..EExtended strand (participates in β ladder)trans-70.1120.2172.3-169.268.9000109.6P553 V555 P564 L579L531-P553 HydrophobicContact CD1-CB 3.88Å; L531-P553 HydrophobicContact CG-CB 4.4Å; L531-V555 HydrophobicContact CD1-CG2 4.23Å; L531-P564 HydrophobicContact CD1-CG 4.01Å; L531-L579 HydrophobicContact CB-CD2 4.04Å; L531-L579 HydrophobicContact CD1-CD2 4.29Å
532K80.4Confident67.9Low107 Ų10787.2 Ų87.247%0.46544%0.44SS..EExtended strand (participates in β ladder)trans-118.7152.9173.4-81.1-172.1172.7-175.10110.7I530 P553 F554I530-K532 HydrophobicContact CG2-CG 4.34Å; I530-K532 PolarHBondContact O-N 2.93Å; K532-P553 WeakPolarHBondContact O-CA 3.46Å; K532-F554 HydrophobicContact CB-CD2 4.35Å; K532-F554 HydrophobicContact CB-CE1 3.99Å; K532-F554 HydrophobicContact CB-CE2 3.82Å; K532-F554 HydrophobicContact CB-CZ 3.63Å; K532-F554 HydrophobicContact CD-CE2 4.41Å; K532-F554 HydrophobicContact CD-CZ 4.33Å; K532-F554 PolarHBondContact N-O 2.82Å; K532-F554 PolarHBondContact O-N 3.02Å
533Q78.6Confident70.4Confident131 Ų13184.8 Ų84.861%0.61243%0.431SS*.  trans-92.7158.6166.2-60.3-61.5-1600109.8G535 F554Q533-G535 PolarHBondContact O-N 3.38Å; Q533-F554 WeakPolarHBondContact O-CE1 3.33Å
534I71.4Confident72.6Confident64 Ų6486.3 Ų86.333%0.32844%0.437SS..  trans-75.3111.8170-57.7168.8000107.4I550 R551 G552 F554I534-I550 WeakPolarHBondContact CD1-O 3.41Å; I534-R551 VanDerWaalsContact CD1-C 3.43Å; I534-G552 WeakPolarHBondContact CD1-O 3.19Å; I534-G552 WeakPolarHBondContact CG1-O 3.3Å; I534-F554 HydrophobicContact CG1-CD1 4.05Å; I534-F554 HydrophobicContact CG1-CE1 4.05Å
535G65.8Low74.3Confident43 Ų4388.2 Ų88.244%0.44346%0.455SS..  trans-87.4-175.2163.100000110.9Q533 T537Q533-G535 PolarHBondContact O-N 3.38Å; G535-T537 PolarHBondContact O-N 3.14Å; G535-T537 PolarHBondContact O-OG1 3.48Å
536D56.9Low75.9Confident180 Ų18082.3 Ų82.396%0.96344%0.437SS*.SBendtrans-65.417.2-177.6-59.6-47.7000115.4S538D536-S538 PolarHBondContact O-N 3.21Å
537T59.4Low77.2Confident102 Ų10285.8 Ų85.863%0.62646%0.457SS*.  trans-70118.5171.451.90000110.2G535 R539G535-T537 PolarHBondContact O-N 3.14Å; G535-T537 PolarHBondContact O-OG1 3.48Å; T537-R539 PolarHBondContact O-N 3.31Å
538S61.8Low78.3Confident125 Ų12592.7 Ų92.787%0.87448%0.478SS*.SBendtrans-68.822.6-172.552.40000116.7D536D536-S538 PolarHBondContact O-N 3.21Å
539R79.1Confident79.2Confident216 Ų21690.5 Ų90.582%0.81548%0.475SS*.SBendtrans-131.4118.9173.4-64.3-171.6-172.3-131.82.3110.1T537 P541T537-R539 PolarHBondContact O-N 3.31Å; R539-P541 WeakPolarHBondContact O-CD 3.43Å
540I83.4Confident80.2Confident74 Ų7490.4 Ų90.438%0.37947%0.471SS..  trans-74.8137.4-178.9-56.2174.8000110E549 I550 R551I540-E549 HydrophobicContact CG2-CB 4.01Å; I540-I550 WeakPolarHBondContact CG2-O 3.31Å; I540-R551 HydrophobicContact CG2-CG 4.39Å
541P84.7Confident80.4Confident18 Ų1894 Ų9412%0.11748%0.478CS..  trans-30137.3162.943.7-27000115.8R539 E549 I550 F554 T561R539-P541 WeakPolarHBondContact O-CD 3.43Å; P541-E549 CarbonylContact O-C 3.46Å; P541-E549 WeakPolarHBondContact O-CA 3.29Å; P541-I550 PolarHBondContact O-N 2.98Å; P541-F554 HydrophobicContact CG-CD1 3.87Å; P541-F554 HydrophobicContact CG-CD2 4.19Å; P541-F554 HydrophobicContact CG-CE1 3.81Å; P541-F554 HydrophobicContact CG-CE2 4.13Å; P541-F554 HydrophobicContact CG-CG 4.05Å; P541-F554 HydrophobicContact CG-CZ 3.94Å; P541-T561 HydrophobicContact CB-CG2 3.95Å
542V89.8Confident80.5Confident65 Ų6591 Ų9139%0.39447%0.468SS..BIsolated β-bridgetrans-122.5128.2156.5-177.80000108.5E544 T561V542-E544 PolarHBondContact O-N 3.44Å; V542-T561 PolarHBondContact O-OG1 2.99Å
543C90.7Very high80.7Confident0 Ų088.5 Ų88.50%046%0.463CS..  trans-77.2121.5179.7178.30000110.7A545 C546 M547 R548 I550 T561 C563C543-A545 VanDerWaalsContact C-N 3.3Å; C543-A545 PolarHBondContact O-N 3.12Å; C543-C546 VanDerWaalsContact CB-SG 3.54Å; C543-C546 PolarHBondContact O-N 2.88Å; C543-M547 VanDerWaalsContact O-CA 3.24Å; C543-M547 WeakPolarHBondContact O-CA 3.5Å; C543-M547 PolarHBondContact O-N 3.29Å; C543-R548 PolarHBondContact N-O 2.82Å; C543-I550 HydrophobicContact CB-CD1 3.92Å; C543-I550 HydrophobicContact CB-CG1 3.93Å; C543-T561 CarbonylContact C-O 3.57Å; C543-T561 WeakPolarHBondContact CA-O 3.27Å; C543-C563 HydrophobicContact CB-CB 4.48Å; C543-C563 WeakPolarHBondContact CB-SG 3.45Å; C543-C563 PolarHBondContact SG-N 3.25Å; C543-C563 VanDerWaalsContact SG-SG 3.68Å
544E88.9Confident81.1Confident84 Ų8483.3 Ų83.339%0.39344%0.438SS..THydrogen-bonded Turntrans-52.9-46.1176.9-172.577.3175.100112.3V542 K560 T561 W562V542-E544 PolarHBondContact O-N 3.44Å; E544-K560 HydrophobicContact CB-CD 4.41Å; E544-K560 HydrophobicContact CG-CD 3.84Å; E544-K560 VanDerWaalsContact OE1-CE 3.29Å; E544-K560 WeakPolarHBondContact OE1-CE 3.22Å; E544-K560 IonicContact OE1-NZ 3.79Å; E544-K560 PolarHBondContact OE1-NZ 3.48Å; E544-T561 PolarHBondContact N-O 3.03Å; E544-W562 HydrophobicContact CB-CD2 4.15Å; E544-W562 HydrophobicContact CB-CE3 4.13Å; E544-W562 HydrophobicContact CB-CH2 4.02Å; E544-W562 HydrophobicContact CB-CZ2 4.05Å; E544-W562 HydrophobicContact CB-CZ3 4.06Å; E544-W562 HydrophobicContact CG-CH2 3.96Å; E544-W562 HydrophobicContact CG-CZ2 4.15Å; E544-W562 HydrophobicContact CG-CZ3 4.36Å
545A86.4Confident81.8Confident58 Ų5880.2 Ų80.248%0.47942%0.422SS..THydrogen-bonded Turntrans-68.5-36.6-175.100000115C543 W562 H566C543-A545 VanDerWaalsContact C-N 3.3Å; C543-A545 PolarHBondContact O-N 3.12Å; A545-W562 HydrophobicContact CB-CE3 4.02Å; A545-W562 HydrophobicContact CB-CZ3 3.98Å; A545-H566 HydrophobicContact CB-CB 3.62Å
546C90.6Very high82.8Confident31 Ų3181.2 Ų81.221%0.20942%0.417CS..THydrogen-bonded Turntrans-119.41.3-172.678.20000114.2C543 R548 H566C543-C546 VanDerWaalsContact CB-SG 3.54Å; C543-C546 PolarHBondContact O-N 2.88Å; C546-R548 PolarHBondContact O-N 3.22Å; C546-H566 VanDerWaalsContact CB-CE1 3.41Å; C546-H566 WeakPolarHBondContact CB-CE1 3.39Å; C546-H566 PolarHBondContact SG-CE1 2.71Å; C546-H566 PolarHBondContact SG-ND1 2.93Å
547M89.8Confident84Confident141 Ų14173 Ų7370%0.69537%0.374SS*.  trans53.816179.6-57.9-61.1-71.800115.6C543C543-M547 VanDerWaalsContact O-CA 3.24Å; C543-M547 WeakPolarHBondContact O-CA 3.5Å; C543-M547 PolarHBondContact O-N 3.29Å
548R88.6Confident84.9Confident161 Ų16170.1 Ų70.161%0.60836%0.355SS*.  trans-95.3150.2179.1-71.5179.8-75.6170.8-5.5112.2C543 C546 I550C543-R548 PolarHBondContact N-O 2.82Å; C546-R548 PolarHBondContact O-N 3.22Å; R548-I550 PolarHBondContact O-N 3.34Å
549E90Very high85.8Confident102 Ų10270.4 Ų70.448%0.47736%0.356SS..BIsolated β-bridgetrans-61.9123.6171.3-67.6179.9148.400111.2I540 P541 R551I540-E549 HydrophobicContact CG2-CB 4.01Å; P541-E549 CarbonylContact O-C 3.46Å; P541-E549 WeakPolarHBondContact O-CA 3.29Å; E549-R551 PolarHBondContact O-N 3.45Å; E549-R551 IonicContact OE2-CZ 3.31Å; E549-R551 IonicContact OE2-NH1 2.69Å; E549-R551 PolarHBondContact OE2-NH1 3.43Å; E549-R551 IonicContact OE2-NH2 3.78Å; E549-R551 PolarHBondContact OE2-NH2 3.3Å
550I87.2Confident86.2Confident10 Ų1063.1 Ų63.15%0.05133%0.331CS..  trans-88.5106.2177.3-41.7173.2000107.9I534 I540 P541 C543 R548 F554I534-I550 WeakPolarHBondContact CD1-O 3.41Å; I540-I550 WeakPolarHBondContact CG2-O 3.31Å; P541-I550 PolarHBondContact O-N 2.98Å; C543-I550 HydrophobicContact CB-CD1 3.92Å; C543-I550 HydrophobicContact CB-CG1 3.93Å; R548-I550 PolarHBondContact O-N 3.34Å; I550-F554 HydrophobicContact CB-CB 4.35Å; I550-F554 HydrophobicContact CD1-CB 3.68Å; I550-F554 HydrophobicContact CG2-CB 3.96Å
551R83.1Confident86.4Confident176 Ų17661 Ų6166%0.66432%0.321SS*.  trans-94.220.1177.6-72.1-173.7167.272.710.6114I534 I540 E549I534-R551 VanDerWaalsContact CD1-C 3.43Å; I540-R551 HydrophobicContact CG2-CG 4.39Å; E549-R551 PolarHBondContact O-N 3.45Å; E549-R551 IonicContact OE2-CZ 3.31Å; E549-R551 IonicContact OE2-NH1 2.69Å; E549-R551 PolarHBondContact OE2-NH1 3.43Å; E549-R551 IonicContact OE2-NH2 3.78Å; E549-R551 PolarHBondContact OE2-NH2 3.3Å
552G83.8Confident86.7Confident23 Ų2360.9 Ų60.924%0.23732%0.318CS..SBendtrans-149.7-153.6-179.300000111.8I534 F554I534-G552 WeakPolarHBondContact CD1-O 3.19Å; I534-G552 WeakPolarHBondContact CG1-O 3.3Å; G552-F554 PolarHBondContact O-N 2.85Å
553P84.7Confident86.6Confident54 Ų5458.8 Ų58.835%0.35131%0.307SS..  trans-56.2138.2175.9-17.427.6000111L531 K532 P564L531-P553 HydrophobicContact CD1-CB 3.88Å; L531-P553 HydrophobicContact CG-CB 4.4Å; K532-P553 WeakPolarHBondContact O-CA 3.46Å; P553-P564 HydrophobicContact CB-CG 4.31Å; P553-P564 WeakPolarHBondContact O-CD 3.41Å; P553-P564 WeakPolarHBondContact O-CG 3.44Å
554F87.6Confident86.5Confident22 Ų2260.2 Ų60.210%0.09632%0.316CS..EExtended strand (participates in β ladder)trans-133.4150.2178.965-89000111.1K532 Q533 I534 P541 I550 G552 T561K532-F554 HydrophobicContact CB-CD2 4.35Å; K532-F554 HydrophobicContact CB-CE1 3.99Å; K532-F554 HydrophobicContact CB-CE2 3.82Å; K532-F554 HydrophobicContact CB-CZ 3.63Å; K532-F554 HydrophobicContact CD-CE2 4.41Å; K532-F554 HydrophobicContact CD-CZ 4.33Å; K532-F554 PolarHBondContact N-O 2.82Å; K532-F554 PolarHBondContact O-N 3.02Å; Q533-F554 WeakPolarHBondContact O-CE1 3.33Å; I534-F554 HydrophobicContact CG1-CD1 4.05Å; I534-F554 HydrophobicContact CG1-CE1 4.05Å; P541-F554 HydrophobicContact CG-CD1 3.87Å; P541-F554 HydrophobicContact CG-CD2 4.19Å; P541-F554 HydrophobicContact CG-CE1 3.81Å; P541-F554 HydrophobicContact CG-CE2 4.13Å; P541-F554 HydrophobicContact CG-CG 4.05Å; P541-F554 HydrophobicContact CG-CZ 3.94Å; I550-F554 HydrophobicContact CB-CB 4.35Å; I550-F554 HydrophobicContact CD1-CB 3.68Å; I550-F554 HydrophobicContact CG2-CB 3.96Å; G552-F554 PolarHBondContact O-N 2.85Å; F554-T561 HydrophobicContact CD2-CG2 3.75Å; F554-T561 HydrophobicContact CE2-CG2 3.99Å
555V86.2Confident86.4Confident0 Ų061.3 Ų61.30%032%0.324CS..EExtended strand (participates in β ladder)trans-97.8125.1177.7-161.30000109.2G529 L531 T561 W562 P564 F567 L579G529-V555 VanDerWaalsContact CA-CG1 3.44Å; L531-V555 HydrophobicContact CD1-CG2 4.23Å; V555-T561 CarbonylContact O-C 3.58Å; V555-T561 WeakPolarHBondContact O-CA 3.39Å; V555-W562 HydrophobicContact CB-CB 4.28Å; V555-W562 PolarHBondContact N-O 2.93Å; V555-W562 PolarHBondContact O-N 3.14Å; V555-P564 HydrophobicContact CG2-CG 4.46Å; V555-F567 HydrophobicContact CB-CB 4.38Å; V555-F567 HydrophobicContact CB-CD1 4.35Å; V555-F567 HydrophobicContact CB-CD2 4.41Å; V555-F567 HydrophobicContact CB-CG 4.12Å; V555-F567 HydrophobicContact CG1-CD1 3.76Å; V555-F567 HydrophobicContact CG1-CD2 4.31Å; V555-F567 HydrophobicContact CG1-CE1 3.87Å; V555-F567 HydrophobicContact CG1-CE2 4.42Å; V555-F567 HydrophobicContact CG1-CG 3.98Å; V555-F567 HydrophobicContact CG1-CZ 4.2Å; V555-F567 HydrophobicContact CG2-CB 3.94Å; V555-F567 HydrophobicContact CG2-CD1 4.35Å; V555-F567 HydrophobicContact CG2-CG 4.13Å; V555-L579 HydrophobicContact CB-CD2 4.4Å; V555-L579 HydrophobicContact CG1-CD2 3.79Å; V555-L579 HydrophobicContact CG2-CD1 4.45Å; V555-L579 HydrophobicContact CG2-CD2 3.73Å; V555-L579 HydrophobicContact CG2-CG 4.22Å
556L85.9Confident86.6Confident64 Ų6461.5 Ų61.534%0.33532%0.315SS..EExtended strand (participates in β ladder)trans-92.7120.2169.4-167.978.4000109.1I530 T561I530-L556 PolarHBondContact N-O 3.26Å; I530-L556 PolarHBondContact O-N 3.1Å; L556-T561 HydrophobicContact CD1-CG2 3.9Å
557A82.4Confident86.6Confident6 Ų660 Ų605%0.0531%0.305CS..EExtended strand (participates in β ladder)trans-153.9138.1179.200000110.2S559 K560 W562 F567 F583A557-S559 PolarHBondContact O-N 2.99Å; A557-K560 PolarHBondContact N-O 3.12Å; A557-K560 CarbonylContact O-C 3.56Å; A557-K560 WeakPolarHBondContact O-CA 3.49Å; A557-K560 WeakPolarHBondContact O-CB 3.4Å; A557-K560 PolarHBondContact O-N 3.01Å; A557-W562 PolarHBondContact O-NE1 2.81Å; A557-F567 HydrophobicContact CB-CE2 3.43Å; A557-F567 VanDerWaalsContact CB-CE2 3.43Å; A557-F567 HydrophobicContact CB-CZ 3.5Å; A557-F583 HydrophobicContact CB-CE1 4.1Å; A557-F583 HydrophobicContact CB-CZ 3.81Å
558L78.9Confident86.7Confident43 Ų4354.2 Ų54.223%0.22528%0.278CS..THydrogen-bonded Turntrans56.932.5176.7-51.9165.2000114.3R525 K560 F583 E585 I590R525-L558 HydrophobicContact CB-CD2 3.76Å; L558-K560 PolarHBondContact O-N 3.32Å; L558-F583 HydrophobicContact CD1-CE2 3.75Å; L558-F583 HydrophobicContact CD1-CZ 4.43Å; L558-F583 HydrophobicContact CD2-CE2 3.82Å; L558-F583 HydrophobicContact CD2-CZ 4.16Å; L558-F583 HydrophobicContact CG-CE2 3.68Å; L558-F583 HydrophobicContact CG-CZ 3.95Å; L558-E585 HydrophobicContact CD1-CB 3.72Å; L558-E585 HydrophobicContact CD1-CG 3.69Å; L558-E585 HydrophobicContact CD2-CB 4.05Å; L558-E585 WeakPolarHBondContact CD2-OE2 3.35Å; L558-I590 HydrophobicContact CD1-CG2 3.83Å
559S80.4Confident86.8Confident130 Ų13046.6 Ų46.691%0.90925%0.249SC*.THydrogen-bonded Turntrans61.915.3-170.9-52.70000115.2A557A557-S559 PolarHBondContact O-N 2.99Å
560K86.2Confident86.8Confident63 Ų6343.9 Ų43.927%0.27424%0.242SC..EExtended strand (participates in β ladder)trans-116.2163.1176.6-62.4177.1173.3-165.60111E544 A557 L558 W562E544-K560 HydrophobicContact CB-CD 4.41Å; E544-K560 HydrophobicContact CG-CD 3.84Å; E544-K560 VanDerWaalsContact OE1-CE 3.29Å; E544-K560 WeakPolarHBondContact OE1-CE 3.22Å; E544-K560 IonicContact OE1-NZ 3.79Å; E544-K560 PolarHBondContact OE1-NZ 3.48Å; A557-K560 PolarHBondContact N-O 3.12Å; A557-K560 CarbonylContact O-C 3.56Å; A557-K560 WeakPolarHBondContact O-CA 3.49Å; A557-K560 WeakPolarHBondContact O-CB 3.4Å; A557-K560 PolarHBondContact O-N 3.01Å; L558-K560 PolarHBondContact O-N 3.32Å; K560-W562 HydrophobicContact CB-CZ2 4.46Å; K560-W562 HydrophobicContact CD-CZ2 4.16Å
561T89.4Confident86.8Confident30 Ų3044.6 Ų44.618%0.18425%0.245CC..EExtended strand (participates in β ladder)trans-112.3141175.742.30000111.6P541 V542 C543 E544 F554 V555 L556P541-T561 HydrophobicContact CB-CG2 3.95Å; V542-T561 PolarHBondContact O-OG1 2.99Å; C543-T561 CarbonylContact C-O 3.57Å; C543-T561 WeakPolarHBondContact CA-O 3.27Å; E544-T561 PolarHBondContact N-O 3.03Å; F554-T561 HydrophobicContact CD2-CG2 3.75Å; F554-T561 HydrophobicContact CE2-CG2 3.99Å; V555-T561 CarbonylContact O-C 3.58Å; V555-T561 WeakPolarHBondContact O-CA 3.39Å; L556-T561 HydrophobicContact CD1-CG2 3.9Å
562W89.9Confident86.9Confident15 Ų1540.8 Ų40.86%0.05724%0.243CC..EExtended strand (participates in β ladder)trans-136.4146.2-174.5-51.677.9000110.8E544 A545 V555 A557 K560 F567 I590E544-W562 HydrophobicContact CB-CD2 4.15Å; E544-W562 HydrophobicContact CB-CE3 4.13Å; E544-W562 HydrophobicContact CB-CH2 4.02Å; E544-W562 HydrophobicContact CB-CZ2 4.05Å; E544-W562 HydrophobicContact CB-CZ3 4.06Å; E544-W562 HydrophobicContact CG-CH2 3.96Å; E544-W562 HydrophobicContact CG-CZ2 4.15Å; E544-W562 HydrophobicContact CG-CZ3 4.36Å; A545-W562 HydrophobicContact CB-CE3 4.02Å; A545-W562 HydrophobicContact CB-CZ3 3.98Å; V555-W562 HydrophobicContact CB-CB 4.28Å; V555-W562 PolarHBondContact N-O 2.93Å; V555-W562 PolarHBondContact O-N 3.14Å; A557-W562 PolarHBondContact O-NE1 2.81Å; K560-W562 HydrophobicContact CB-CZ2 4.46Å; K560-W562 HydrophobicContact CD-CZ2 4.16Å; W562-F567 HydrophobicContact CB-CB 4.23Å; W562-F567 HydrophobicContact CB-CD2 3.83Å; W562-F567 HydrophobicContact CB-CG 4.42Å; W562-F567 AromaticContact CD1-CD2 3.88Å; W562-F567 AromaticContact CD1-CE2 3.99Å; W562-F567 AromaticContact CD2-CD2 3.95Å; W562-F567 HydrophobicContact CD2-CD2 3.95Å; W562-F567 HydrophobicContact CD2-CE2 4.39Å; W562-F567 HydrophobicContact CE3-CD2 4.48Å; W562-F567 AromaticContact CG-CD2 3.62Å; W562-F567 HydrophobicContact CG-CD2 3.62Å; W562-F567 HydrophobicContact CG-CE2 4.16Å; W562-I590 HydrophobicContact CE3-CD1 4.19Å; W562-I590 HydrophobicContact CH2-CD1 4.17Å; W562-I590 HydrophobicContact CZ2-CD1 4.47Å; W562-I590 HydrophobicContact CZ3-CD1 4.02Å
563C89.1Confident87.1Confident22 Ų2246.4 Ų46.415%0.14927%0.267CS..  trans-65.6145.5164.4-63.90000109.6C543 D565 H566 F567C543-C563 HydrophobicContact CB-CB 4.48Å; C543-C563 WeakPolarHBondContact CB-SG 3.45Å; C543-C563 PolarHBondContact SG-N 3.25Å; C543-C563 VanDerWaalsContact SG-SG 3.68Å; C563-D565 PolarHBondContact O-N 3.11Å; C563-D565 VanDerWaalsContact O-N 3.09Å; C563-H566 HydrophobicContact CB-CB 4.33Å; C563-H566 WeakPolarHBondContact CB-ND1 3.47Å; C563-H566 PolarHBondContact O-N 2.76Å; C563-F567 PolarHBondContact O-N 2.73Å
564P87.1Confident87.3Confident30 Ų3045.7 Ų45.720%0.19526%0.263CS..THydrogen-bonded Turntrans-53.2-29.9172.8-28.436.5000114.1L531 P553 V555 L579L531-P564 HydrophobicContact CD1-CG 4.01Å; P553-P564 HydrophobicContact CB-CG 4.31Å; P553-P564 WeakPolarHBondContact O-CD 3.41Å; P553-P564 WeakPolarHBondContact O-CG 3.44Å; V555-P564 HydrophobicContact CG2-CG 4.46Å; P564-L579 HydrophobicContact CB-CD1 4.28Å
565D87.6Confident87.1Confident106 Ų10649.6 Ų49.657%0.56728%0.282SS*.THydrogen-bonded Turntrans-87-17.3179.6-56.8-51.3000114.5C563 T568 K577C563-D565 PolarHBondContact O-N 3.11Å; C563-D565 VanDerWaalsContact O-N 3.09Å; D565-T568 WeakPolarHBondContact O-CG2 3.37Å; D565-K577 IonicContact OD1-NZ 2.92Å; D565-K577 PolarHBondContact OD1-NZ 2.98Å
566H89.3Confident87.1Confident62 Ų6256.2 Ų56.229%0.28731%0.307SS..THydrogen-bonded Turntrans-100.8-1.3172.8-57.7120000112.8A545 C546 C563 T568A545-H566 HydrophobicContact CB-CB 3.62Å; C546-H566 VanDerWaalsContact CB-CE1 3.41Å; C546-H566 WeakPolarHBondContact CB-CE1 3.39Å; C546-H566 PolarHBondContact SG-CE1 2.71Å; C546-H566 PolarHBondContact SG-ND1 2.93Å; C563-H566 HydrophobicContact CB-CB 4.33Å; C563-H566 WeakPolarHBondContact CB-ND1 3.47Å; C563-H566 PolarHBondContact O-N 2.76Å; H566-T568 PolarHBondContact O-N 2.73Å; H566-T568 VanDerWaalsContact O-N 3.07Å
567F90.5Very high87.2Confident0 Ų058.1 Ų58.10%031%0.312CS..  trans-85.658.8172.5-157.9-112.6000110.1V555 A557 W562 C563 L578 L579 F583 I590V555-F567 HydrophobicContact CB-CB 4.38Å; V555-F567 HydrophobicContact CB-CD1 4.35Å; V555-F567 HydrophobicContact CB-CD2 4.41Å; V555-F567 HydrophobicContact CB-CG 4.12Å; V555-F567 HydrophobicContact CG1-CD1 3.76Å; V555-F567 HydrophobicContact CG1-CD2 4.31Å; V555-F567 HydrophobicContact CG1-CE1 3.87Å; V555-F567 HydrophobicContact CG1-CE2 4.42Å; V555-F567 HydrophobicContact CG1-CG 3.98Å; V555-F567 HydrophobicContact CG1-CZ 4.2Å; V555-F567 HydrophobicContact CG2-CB 3.94Å; V555-F567 HydrophobicContact CG2-CD1 4.35Å; V555-F567 HydrophobicContact CG2-CG 4.13Å; A557-F567 HydrophobicContact CB-CE2 3.43Å; A557-F567 VanDerWaalsContact CB-CE2 3.43Å; A557-F567 HydrophobicContact CB-CZ 3.5Å; W562-F567 HydrophobicContact CB-CB 4.23Å; W562-F567 HydrophobicContact CB-CD2 3.83Å; W562-F567 HydrophobicContact CB-CG 4.42Å; W562-F567 AromaticContact CD1-CD2 3.88Å; W562-F567 AromaticContact CD1-CE2 3.99Å; W562-F567 AromaticContact CD2-CD2 3.95Å; W562-F567 HydrophobicContact CD2-CD2 3.95Å; W562-F567 HydrophobicContact CD2-CE2 4.39Å; W562-F567 HydrophobicContact CE3-CD2 4.48Å; W562-F567 AromaticContact CG-CD2 3.62Å; W562-F567 HydrophobicContact CG-CD2 3.62Å; W562-F567 HydrophobicContact CG-CE2 4.16Å; C563-F567 PolarHBondContact O-N 2.73Å; F567-L578 HydrophobicContact CD1-CB 3.66Å; F567-L578 HydrophobicContact CE1-CB 3.61Å; F567-L578 VanDerWaalsContact CE1-O 3.3Å; F567-L578 WeakPolarHBondContact CE1-O 3.3Å; F567-L578 HydrophobicContact CG-CB 4.44Å; F567-L578 HydrophobicContact CZ-CB 4.33Å; F567-L578 WeakPolarHBondContact O-CB 3.22Å; F567-L578 PolarHBondContact O-N 2.81Å; F567-L579 HydrophobicContact CD1-CG 4.28Å; F567-F583 HydrophobicContact CE1-CD1 4.04Å; F567-F583 HydrophobicContact CE1-CE1 4.29Å; F567-F583 AromaticContact CZ-CD1 3.59Å; F567-F583 HydrophobicContact CZ-CD1 3.59Å; F567-F583 AromaticContact CZ-CE1 3.56Å; F567-F583 HydrophobicContact CZ-CE1 3.56Å; F567-F583 HydrophobicContact CZ-CG 4.17Å; F567-F583 HydrophobicContact CZ-CZ 4.14Å; F567-I590 HydrophobicContact CD2-CD1 3.66Å; F567-I590 HydrophobicContact CE2-CD1 3.71Å; F567-I590 HydrophobicContact CG-CD1 4.48Å
568T91.9Very high87.5Confident20 Ų2057.8 Ų57.812%0.12331%0.31CS..BIsolated β-bridgetrans-119157.1-175.654.30000111D565 H566 S570 Q575 R576 K577 L578D565-T568 WeakPolarHBondContact O-CG2 3.37Å; H566-T568 PolarHBondContact O-N 2.73Å; H566-T568 VanDerWaalsContact O-N 3.07Å; T568-S570 PolarHBondContact O-N 3.04Å; T568-Q575 WeakPolarHBondContact CB-O 3.29Å; T568-Q575 WeakPolarHBondContact CG2-O 3.45Å; T568-Q575 PolarHBondContact OG1-OE1 3.44Å; T568-Q575 VanDerWaalsContact OG1-OE1 3.14Å; T568-R576 CarbonylContact C-O 3.59Å; T568-R576 WeakPolarHBondContact CA-O 3.45Å; T568-K577 HydrophobicContact CG2-CG 4.12Å; T568-L578 VanDerWaalsContact C-CD1 3.47Å; T568-L578 WeakPolarHBondContact O-CD1 3.27Å
569C90.8Very high87.6Confident0 Ų057.5 Ų57.50%031%0.308CS..  trans-61.5122174.7-176.10000110.8H571 C574 R576 L578 I590 C592C569-H571 PolarHBondContact O-N 2.83Å; C569-C574 HydrophobicContact CB-CB 4.05Å; C569-R576 PolarHBondContact N-O 3.22Å; C569-L578 HydrophobicContact CB-CD2 4.23Å; C569-I590 CarbonylContact C-O 3.59Å; C569-I590 WeakPolarHBondContact CA-O 3.46Å; C569-C592 HydrophobicContact CB-CB 4.18Å; C569-C592 PolarHBondContact SG-N 3.07Å
570S89.9Confident87.4Confident46 Ų4658.9 Ų58.932%0.32231%0.305SS..SBendtrans-67.73.1177.9-48.90000114.8T568 I590T568-S570 PolarHBondContact O-N 3.04Å; S570-I590 PolarHBondContact N-O 2.94Å; S570-I590 PolarHBondContact OG-N 3.11Å; S570-I590 PolarHBondContact OG-O 2.91Å; S570-I590 VanDerWaalsContact OG-O 3.1Å
571H87.1Confident86.9Confident25 Ų2556.9 Ų56.912%0.11630%0.298CS..SBendtrans-78.9128.1171.7-173.2-75.3000109.2C569 D573 C574 Q575 Y591 C595 Y599C569-H571 PolarHBondContact O-N 2.83Å; H571-D573 IonicContact CE1-OD2 3.15Å; H571-D573 PolarHBondContact CE1-OD2 2.87Å; H571-D573 VanDerWaalsContact CE1-OD2 3.31Å; H571-D573 PolarHBondContact ND1-N 3.5Å; H571-D573 PolarHBondContact O-N 2.86Å; H571-C574 HydrophobicContact CB-CB 3.94Å; H571-C574 PolarHBondContact O-N 3.03Å; H571-Q575 PolarHBondContact O-N 2.68Å; H571-Y591 HydrophobicContact CB-CD1 4.35Å; H571-C595 HydrophobicContact CB-CB 4.06Å; H571-Y599 AromaticContact CD2-CD2 3.48Å; H571-Y599 VanDerWaalsContact CD2-CD2 3.48Å; H571-Y599 WeakPolarHBondContact CD2-CD2 3.24Å; H571-Y599 AromaticContact CD2-CE2 3.72Å; H571-Y599 AromaticContact CE1-CE2 3.7Å; H571-Y599 AromaticContact NE2-CD2 3.3Å; H571-Y599 VanDerWaalsContact NE2-CD2 3.3Å; H571-Y599 WeakPolarHBondContact NE2-CD2 3.45Å; H571-Y599 AromaticContact NE2-CE2 3.19Å; H571-Y599 WeakPolarHBondContact NE2-CE2 3.09Å; H571-Y599 AromaticContact NE2-CG 3.96Å; H571-Y599 AromaticContact NE2-CZ 3.77Å
572P85.4Confident86.3Confident96 Ų9656.1 Ų56.162%0.62330%0.296SS*.THydrogen-bonded Turntrans-55.1-49.5-171.520-32.3000112.3C574P572-C574 PolarHBondContact O-N 3.14Å; P572-C574 VanDerWaalsContact O-N 3.15Å
573D88Confident86.1Confident140 Ų14055.4 Ų55.475%0.74929%0.294SS*.THydrogen-bonded Turntrans-74.5-1.9-178.1-45.2-31.7000114.7H571H571-D573 IonicContact CE1-OD2 3.15Å; H571-D573 PolarHBondContact CE1-OD2 2.87Å; H571-D573 VanDerWaalsContact CE1-OD2 3.31Å; H571-D573 PolarHBondContact ND1-N 3.5Å; H571-D573 PolarHBondContact O-N 2.86Å
574C89Confident85.8Confident39 Ų3954.4 Ų54.426%0.26429%0.287SS..THydrogen-bonded Turntrans-105.5-61.6-173.5-171.40000112.9C569 H571 P572 R576 C592 C595C569-C574 HydrophobicContact CB-CB 4.05Å; H571-C574 HydrophobicContact CB-CB 3.94Å; H571-C574 PolarHBondContact O-N 3.03Å; P572-C574 PolarHBondContact O-N 3.14Å; P572-C574 VanDerWaalsContact O-N 3.15Å; C574-R576 PolarHBondContact O-N 3.39Å; C574-C592 VanDerWaalsContact SG-SG 3.67Å; C574-C595 VanDerWaalsContact CB-SG 3.51Å; C574-C595 VanDerWaalsContact SG-SG 3.65Å
575Q85Confident85.6Confident104 Ų10455 Ų5549%0.48629%0.287SS..  trans44.917.4-176.5-65.5-60.2-31.300116.5T568 H571 K577T568-Q575 WeakPolarHBondContact CB-O 3.29Å; T568-Q575 WeakPolarHBondContact CG2-O 3.45Å; T568-Q575 PolarHBondContact OG1-OE1 3.44Å; T568-Q575 VanDerWaalsContact OG1-OE1 3.14Å; H571-Q575 PolarHBondContact O-N 2.68Å; Q575-K577 PolarHBondContact O-N 2.93Å
576R86.3Confident85.2Confident140 Ų14053.2 Ų53.253%0.52828%0.275SS..  trans-69.1133.9-175.2-171.8174.2-175.6162.33.1110.1T568 C569 C574 L578T568-R576 CarbonylContact C-O 3.59Å; T568-R576 WeakPolarHBondContact CA-O 3.45Å; C569-R576 PolarHBondContact N-O 3.22Å; C574-R576 PolarHBondContact O-N 3.39Å; R576-L578 PolarHBondContact O-N 3.45Å
577K87.5Confident84.5Confident103 Ų10352 Ų5245%0.44828%0.276SS..BIsolated β-bridgetrans-60129.4174.9-61.3-165.2178.4-160.10110.1D565 T568 Q575D565-K577 IonicContact OD1-NZ 2.92Å; D565-K577 PolarHBondContact OD1-NZ 2.98Å; T568-K577 HydrophobicContact CG2-CG 4.12Å; Q575-K577 PolarHBondContact O-N 2.93Å
578L87.7Confident84Confident0 Ų053.7 Ų53.70%029%0.293CS..  trans-96.410-173.2-63.1173.3000113.2F567 T568 C569 R576 V581 F583 I590 C592F567-L578 HydrophobicContact CD1-CB 3.66Å; F567-L578 HydrophobicContact CE1-CB 3.61Å; F567-L578 VanDerWaalsContact CE1-O 3.3Å; F567-L578 WeakPolarHBondContact CE1-O 3.3Å; F567-L578 HydrophobicContact CG-CB 4.44Å; F567-L578 HydrophobicContact CZ-CB 4.33Å; F567-L578 WeakPolarHBondContact O-CB 3.22Å; F567-L578 PolarHBondContact O-N 2.81Å; T568-L578 VanDerWaalsContact C-CD1 3.47Å; T568-L578 WeakPolarHBondContact O-CD1 3.27Å; C569-L578 HydrophobicContact CB-CD2 4.23Å; R576-L578 PolarHBondContact O-N 3.45Å; L578-V581 CarbonylContact C-O 3.56Å; L578-F583 HydrophobicContact CB-CB 4.12Å; L578-F583 HydrophobicContact CD1-CB 3.8Å; L578-F583 HydrophobicContact CD2-CB 3.98Å; L578-F583 HydrophobicContact CG-CB 4.18Å; L578-I590 HydrophobicContact CD1-CB 4Å; L578-I590 HydrophobicContact CD1-CD1 3.75Å; L578-I590 HydrophobicContact CD1-CG1 3.78Å; L578-C592 HydrophobicContact CD2-CB 3.53Å
579L81.6Confident83.6Confident36 Ų3656 Ų5619%0.18830%0.301CS..SBendtrans-64.2-52178.6-86.6161.4000111.5L531 V555 P564 F567L531-L579 HydrophobicContact CB-CD2 4.04Å; L531-L579 HydrophobicContact CD1-CD2 4.29Å; V555-L579 HydrophobicContact CB-CD2 4.4Å; V555-L579 HydrophobicContact CG1-CD2 3.79Å; V555-L579 HydrophobicContact CG2-CD1 4.45Å; V555-L579 HydrophobicContact CG2-CD2 3.73Å; V555-L579 HydrophobicContact CG2-CG 4.22Å; P564-L579 HydrophobicContact CB-CD1 4.28Å; F567-L579 HydrophobicContact CD1-CG 4.28Å
580D77Confident83.4Confident160 Ų16056.1 Ų56.186%0.85630%0.302SS*.SBendtrans-94.6-8.7-176.4-48.5-61.9000113.3
581V73.8Confident83.2Confident20 Ų2055.7 Ų55.712%0.12129%0.294CS..SBendtrans-112.8137.7-175.4-172.10000109L578 F583 C592L578-V581 CarbonylContact C-O 3.56Å; V581-F583 PolarHBondContact O-N 3.26Å; V581-C592 HydrophobicContact CG1-CB 4.45Å
582G77.4Confident83.3Confident14 Ų1454.6 Ų54.614%0.14429%0.289CS..  trans-54.3139171.800000111.2E593G582-E593 WeakPolarHBondContact O-CG 3.34Å; G582-E593 PolarHBondContact O-N 3.47Å
583F85.4Confident83.2Confident1 Ų153 Ų530%0.00427%0.273CS..EExtended strand (participates in β ladder)trans-122.3159.9175.576.2-90.7000111.5R526 G527 A557 L558 F567 L578 V581 I590 Y591R526-F583 WeakPolarHBondContact CA-O 3.44Å; G527-F583 PolarHBondContact N-O 3.44Å; G527-F583 VanDerWaalsContact O-CD1 3.22Å; G527-F583 WeakPolarHBondContact O-CD1 3.46Å; G527-F583 WeakPolarHBondContact O-CE1 3.02Å; G527-F583 PolarHBondContact O-N 3.01Å; A557-F583 HydrophobicContact CB-CE1 4.1Å; A557-F583 HydrophobicContact CB-CZ 3.81Å; L558-F583 HydrophobicContact CD1-CE2 3.75Å; L558-F583 HydrophobicContact CD1-CZ 4.43Å; L558-F583 HydrophobicContact CD2-CE2 3.82Å; L558-F583 HydrophobicContact CD2-CZ 4.16Å; L558-F583 HydrophobicContact CG-CE2 3.68Å; L558-F583 HydrophobicContact CG-CZ 3.95Å; F567-F583 HydrophobicContact CE1-CD1 4.04Å; F567-F583 HydrophobicContact CE1-CE1 4.29Å; F567-F583 AromaticContact CZ-CD1 3.59Å; F567-F583 HydrophobicContact CZ-CD1 3.59Å; F567-F583 AromaticContact CZ-CE1 3.56Å; F567-F583 HydrophobicContact CZ-CE1 3.56Å; F567-F583 HydrophobicContact CZ-CG 4.17Å; F567-F583 HydrophobicContact CZ-CZ 4.14Å; L578-F583 HydrophobicContact CB-CB 4.12Å; L578-F583 HydrophobicContact CD1-CB 3.8Å; L578-F583 HydrophobicContact CD2-CB 3.98Å; L578-F583 HydrophobicContact CG-CB 4.18Å; V581-F583 PolarHBondContact O-N 3.26Å; F583-I590 HydrophobicContact CD2-CB 4.32Å; F583-I590 HydrophobicContact CD2-CG2 4.08Å; F583-I590 HydrophobicContact CE2-CG2 4.38Å; F583-Y591 CarbonylContact C-O 3.54Å; F583-Y591 VanDerWaalsContact CA-O 3.27Å; F583-Y591 WeakPolarHBondContact CA-O 3.5Å
584V83.1Confident83.1Confident0 Ų050.8 Ų50.80%026%0.257CS..EExtended strand (participates in β ladder)trans-127.5121.6-177.2167.60000108.9P524 R526 I590 Y591 E593 F596P524-V584 HydrophobicContact CB-CB 4.47Å; P524-V584 HydrophobicContact CB-CG1 3.21Å; P524-V584 HydrophobicContact CG-CG1 4.07Å; R526-V584 HydrophobicContact CG-CG2 4.16Å; V584-I590 WeakPolarHBondContact O-CA 3.3Å; V584-Y591 PolarHBondContact N-O 3.01Å; V584-Y591 PolarHBondContact O-N 3.38Å; V584-E593 HydrophobicContact CG2-CG 4.24Å; V584-F596 HydrophobicContact CB-CB 4.08Å; V584-F596 HydrophobicContact CB-CD2 4.15Å; V584-F596 HydrophobicContact CB-CG 4.04Å; V584-F596 HydrophobicContact CG1-CB 4.19Å; V584-F596 HydrophobicContact CG1-CD1 4.31Å; V584-F596 HydrophobicContact CG1-CD2 3.33Å; V584-F596 HydrophobicContact CG1-CE2 3.76Å; V584-F596 HydrophobicContact CG1-CG 3.66Å; V584-F596 HydrophobicContact CG1-CZ 4.43Å; V584-F596 HydrophobicContact CG2-CB 4.07Å; V584-F596 HydrophobicContact CG2-CD1 4.22Å; V584-F596 HydrophobicContact CG2-CG 3.99Å
585E83.5Confident83Confident42 Ų4249.5 Ų49.520%0.19625%0.248CC..EExtended strand (participates in β ladder)trans-82.3125.6166.9-165-171.4-173.900111R525 L558 F589R525-E585 HydrophobicContact CB-CB 4.06Å; R525-E585 WeakPolarHBondContact CD-OE2 3.48Å; R525-E585 PolarHBondContact N-O 3.48Å; R525-E585 PolarHBondContact O-N 2.94Å; L558-E585 HydrophobicContact CD1-CB 3.72Å; L558-E585 HydrophobicContact CD1-CG 3.69Å; L558-E585 HydrophobicContact CD2-CB 4.05Å; L558-E585 WeakPolarHBondContact CD2-OE2 3.35Å; E585-F589 WeakPolarHBondContact CA-O 3.47Å
586E78.7Confident83.1Confident70 Ų7044.7 Ų44.733%0.32723%0.225SC..EExtended strand (participates in β ladder)trans-136.3124.7169.4-165.671.3-139.600108.6G588 F589 Y591 L600E586-G588 PolarHBondContact O-N 2.93Å; E586-F589 PolarHBondContact N-O 3.26Å; E586-F589 PolarHBondContact O-N 3.26Å; E586-Y591 HydrophobicContact CB-CD2 4.26Å; E586-Y591 HydrophobicContact CB-CE2 4.12Å; E586-L600 HydrophobicContact CB-CD2 4.41Å; E586-L600 HydrophobicContact CG-CD2 4.3Å
587A75.6Confident83Confident37 Ų3742.5 Ų42.531%0.30622%0.221SC..THydrogen-bonded Turntrans49.826.3-177.400000116.5F505F505-A587 HydrophobicContact CD2-CB 3.57Å; F505-A587 HydrophobicContact CE2-CB 3.6Å
588G79.1Confident82.8Confident34 Ų3444.7 Ų44.735%0.35123%0.231SC..THydrogen-bonded Turntrans91-5.8-179.500000115.2E586E586-G588 PolarHBondContact O-N 2.93Å
589F83.4Confident82.6Confident69 Ų6950.2 Ų50.230%0.30325%0.253SS..EExtended strand (participates in β ladder)trans-93.2153170.9-65.1-85.1000110.7E585 E586 Y591E585-F589 WeakPolarHBondContact CA-O 3.47Å; E586-F589 PolarHBondContact N-O 3.26Å; E586-F589 PolarHBondContact O-N 3.26Å; F589-Y591 HydrophobicContact CB-CE2 3.62Å
590I86.4Confident82.7Confident2 Ų251.4 Ų51.41%0.0126%0.259CS..EExtended strand (participates in β ladder)trans-113.8119.3-177.956.9178.1000111.1L558 W562 F567 C569 S570 L578 F583 V584L558-I590 HydrophobicContact CD1-CG2 3.83Å; W562-I590 HydrophobicContact CE3-CD1 4.19Å; W562-I590 HydrophobicContact CH2-CD1 4.17Å; W562-I590 HydrophobicContact CZ2-CD1 4.47Å; W562-I590 HydrophobicContact CZ3-CD1 4.02Å; F567-I590 HydrophobicContact CD2-CD1 3.66Å; F567-I590 HydrophobicContact CE2-CD1 3.71Å; F567-I590 HydrophobicContact CG-CD1 4.48Å; C569-I590 CarbonylContact C-O 3.59Å; C569-I590 WeakPolarHBondContact CA-O 3.46Å; S570-I590 PolarHBondContact N-O 2.94Å; S570-I590 PolarHBondContact OG-N 3.11Å; S570-I590 PolarHBondContact OG-O 2.91Å; S570-I590 VanDerWaalsContact OG-O 3.1Å; L578-I590 HydrophobicContact CD1-CB 4Å; L578-I590 HydrophobicContact CD1-CD1 3.75Å; L578-I590 HydrophobicContact CD1-CG1 3.78Å; F583-I590 HydrophobicContact CD2-CB 4.32Å; F583-I590 HydrophobicContact CD2-CG2 4.08Å; F583-I590 HydrophobicContact CE2-CG2 4.38Å; V584-I590 WeakPolarHBondContact O-CA 3.3Å
591Y86.2Confident82.9Confident38 Ų3844.5 Ų44.515%0.14922%0.224CC..EExtended strand (participates in β ladder)trans-111.6146.1-179-58.4-84.7000110.4H571 F583 V584 E586 F589 L600H571-Y591 HydrophobicContact CB-CD1 4.35Å; F583-Y591 CarbonylContact C-O 3.54Å; F583-Y591 VanDerWaalsContact CA-O 3.27Å; F583-Y591 WeakPolarHBondContact CA-O 3.5Å; V584-Y591 PolarHBondContact N-O 3.01Å; V584-Y591 PolarHBondContact O-N 3.38Å; E586-Y591 HydrophobicContact CB-CD2 4.26Å; E586-Y591 HydrophobicContact CB-CE2 4.12Å; F589-Y591 HydrophobicContact CB-CE2 3.62Å; Y591-L600 HydrophobicContact CD1-CD1 3.83Å; Y591-L600 HydrophobicContact CD2-CD1 4.29Å; Y591-L600 HydrophobicContact CD2-CD2 4.1Å; Y591-L600 HydrophobicContact CE1-CD1 4.04Å; Y591-L600 HydrophobicContact CE1-CD2 4.36Å; Y591-L600 HydrophobicContact CE2-CD1 4.47Å; Y591-L600 HydrophobicContact CE2-CD2 3.71Å; Y591-L600 HydrophobicContact CG-CD1 3.97Å
592C88.8Confident83.4Confident2 Ų245 Ų451%0.01423%0.227CC..EExtended strand (participates in β ladder)trans-68.5153.116671.20000109.5C569 C574 L578 V581 F594 C595 F596C569-C592 HydrophobicContact CB-CB 4.18Å; C569-C592 PolarHBondContact SG-N 3.07Å; C574-C592 VanDerWaalsContact SG-SG 3.67Å; L578-C592 HydrophobicContact CD2-CB 3.53Å; V581-C592 HydrophobicContact CG1-CB 4.45Å; C592-F594 PolarHBondContact O-N 3.22Å; C592-F594 VanDerWaalsContact O-N 3.12Å; C592-C595 PolarHBondContact O-N 2.99Å; C592-C595 PolarHBondContact SG-N 3.31Å; C592-C595 VanDerWaalsContact SG-N 3.39Å; C592-F596 PolarHBondContact O-N 3.05Å
593E83.3Confident84Confident62 Ų6248.1 Ų48.129%0.2924%0.244SC..Hα-helixtrans-53.7-35.9-178.2-73177.1140.900113.2R526 G582 V584 E597R526-E593 IonicContact CZ-OE1 2.84Å; R526-E593 VanDerWaalsContact NH1-CD 3.33Å; R526-E593 IonicContact NH1-OE1 3.26Å; R526-E593 PolarHBondContact NH1-OE1 2.97Å; G582-E593 WeakPolarHBondContact O-CG 3.34Å; G582-E593 PolarHBondContact O-N 3.47Å; V584-E593 HydrophobicContact CG2-CG 4.24Å; E593-E597 VanDerWaalsContact O-CB 3.32Å; E593-E597 WeakPolarHBondContact O-CB 3.47Å; E593-E597 PolarHBondContact O-N 3.08Å
594F86.1Confident84.2Confident94 Ų9448.1 Ų48.141%0.41224%0.244SC..Hα-helixtrans-66-45.1175.8-64.1-79.9000113.8Y117 C592 F596 E597 K598Y117-F594 HydrophobicContact CE1-CZ 4.48Å; Y117-F594 AromaticContact CE2-CZ 3.99Å; Y117-F594 HydrophobicContact CE2-CZ 3.99Å; Y117-F594 AromaticContact CZ-CZ 3.74Å; Y117-F594 WeakPolarHBondContact OH-CZ 3.35Å; C592-F594 PolarHBondContact O-N 3.22Å; C592-F594 VanDerWaalsContact O-N 3.12Å; F594-F596 VanDerWaalsContact C-N 3.34Å; F594-E597 PolarHBondContact O-N 3.41Å; F594-K598 VanDerWaalsContact O-CB 3.28Å; F594-K598 WeakPolarHBondContact O-CB 3.27Å; F594-K598 PolarHBondContact O-N 3.01Å
595C87.4Confident84.5Confident11 Ų1150.2 Ų50.27%0.07426%0.255CS..Hα-helixtrans-69.5-37.5177.7-74.60000110.9H571 C574 C592 Y599H571-C595 HydrophobicContact CB-CB 4.06Å; C574-C595 VanDerWaalsContact CB-SG 3.51Å; C574-C595 VanDerWaalsContact SG-SG 3.65Å; C592-C595 PolarHBondContact O-N 2.99Å; C592-C595 PolarHBondContact SG-N 3.31Å; C592-C595 VanDerWaalsContact SG-N 3.39Å; C595-Y599 HydrophobicContact CB-CD2 4.34Å; C595-Y599 WeakPolarHBondContact O-CD2 3.37Å; C595-Y599 PolarHBondContact O-N 2.98Å
596F86Confident84.7Confident3 Ų353.6 Ų53.61%0.01327%0.269CS..Iπ-helixtrans-59.1-55.4171.7-179.3-96.7000110.6P524 V584 C592 F594 K598 Y599 L600 A601P524-F596 HydrophobicContact CB-CE2 4.19Å; P524-F596 HydrophobicContact CB-CZ 4.23Å; P524-F596 HydrophobicContact CG-CE1 4Å; P524-F596 HydrophobicContact CG-CE2 3.63Å; P524-F596 HydrophobicContact CG-CZ 3.28Å; V584-F596 HydrophobicContact CB-CB 4.08Å; V584-F596 HydrophobicContact CB-CD2 4.15Å; V584-F596 HydrophobicContact CB-CG 4.04Å; V584-F596 HydrophobicContact CG1-CB 4.19Å; V584-F596 HydrophobicContact CG1-CD1 4.31Å; V584-F596 HydrophobicContact CG1-CD2 3.33Å; V584-F596 HydrophobicContact CG1-CE2 3.76Å; V584-F596 HydrophobicContact CG1-CG 3.66Å; V584-F596 HydrophobicContact CG1-CZ 4.43Å; V584-F596 HydrophobicContact CG2-CB 4.07Å; V584-F596 HydrophobicContact CG2-CD1 4.22Å; V584-F596 HydrophobicContact CG2-CG 3.99Å; C592-F596 PolarHBondContact O-N 3.05Å; F594-F596 VanDerWaalsContact C-N 3.34Å; F596-K598 VanDerWaalsContact C-N 3.32Å; F596-K598 PolarHBondContact O-N 2.89Å; F596-Y599 PolarHBondContact O-N 3.35Å; F596-L600 HydrophobicContact CD2-CB 3.69Å; F596-L600 HydrophobicContact CE2-CB 3.9Å; F596-L600 HydrophobicContact CG-CB 4.5Å; F596-L600 CarbonylContact O-C 3.6Å; F596-L600 PolarHBondContact O-N 3.17Å; F596-A601 HydrophobicContact CD1-CB 3.88Å; F596-A601 HydrophobicContact CE1-CB 3.52Å; F596-A601 HydrophobicContact CZ-CB 4.04Å; F596-A601 WeakPolarHBondContact O-CB 3.45Å; F596-A601 PolarHBondContact O-N 3.01Å
597E85.7Confident85.3Confident95 Ų9552.4 Ų52.444%0.44427%0.268SS..Iπ-helixtrans-54.3-44.7178.9175.9165-159.900113.2E593 F594 A610 V612E593-E597 VanDerWaalsContact O-CB 3.32Å; E593-E597 WeakPolarHBondContact O-CB 3.47Å; E593-E597 PolarHBondContact O-N 3.08Å; F594-E597 PolarHBondContact O-N 3.41Å; E597-A610 HydrophobicContact CG-CB 3.91Å; E597-V612 HydrophobicContact CB-CG2 3.74Å; E597-V612 HydrophobicContact CG-CG2 3.55Å
598K83.6Confident86Confident149 Ų14956.4 Ų56.465%0.64828%0.28SS*.Iπ-helixtrans-77.1-34.4-173.3-169.6177.1175-161.40113.9F594 F596F594-K598 VanDerWaalsContact O-CB 3.28Å; F594-K598 WeakPolarHBondContact O-CB 3.27Å; F594-K598 PolarHBondContact O-N 3.01Å; F596-K598 VanDerWaalsContact C-N 3.32Å; F596-K598 PolarHBondContact O-N 2.89Å
599Y83.2Confident86.4Confident116 Ų11663.7 Ų63.746%0.45530%0.297SS..Iπ-helixtrans-124.3-24.8-166.9-53.9-64.7000115.4H571 C595 F596H571-Y599 AromaticContact CD2-CD2 3.48Å; H571-Y599 VanDerWaalsContact CD2-CD2 3.48Å; H571-Y599 WeakPolarHBondContact CD2-CD2 3.24Å; H571-Y599 AromaticContact CD2-CE2 3.72Å; H571-Y599 AromaticContact CE1-CE2 3.7Å; H571-Y599 AromaticContact NE2-CD2 3.3Å; H571-Y599 VanDerWaalsContact NE2-CD2 3.3Å; H571-Y599 WeakPolarHBondContact NE2-CD2 3.45Å; H571-Y599 AromaticContact NE2-CE2 3.19Å; H571-Y599 WeakPolarHBondContact NE2-CE2 3.09Å; H571-Y599 AromaticContact NE2-CG 3.96Å; H571-Y599 AromaticContact NE2-CZ 3.77Å; C595-Y599 HydrophobicContact CB-CD2 4.34Å; C595-Y599 WeakPolarHBondContact O-CD2 3.37Å; C595-Y599 PolarHBondContact O-N 2.98Å; F596-Y599 PolarHBondContact O-N 3.35Å
600L82.6Confident86.5Confident61 Ų6161.3 Ų61.332%0.31929%0.29SS..Iπ-helixtrans-115.9-29.9-175.4-63.3103.1000113.7E586 Y591 F596E586-L600 HydrophobicContact CB-CD2 4.41Å; E586-L600 HydrophobicContact CG-CD2 4.3Å; Y591-L600 HydrophobicContact CD1-CD1 3.83Å; Y591-L600 HydrophobicContact CD2-CD1 4.29Å; Y591-L600 HydrophobicContact CD2-CD2 4.1Å; Y591-L600 HydrophobicContact CE1-CD1 4.04Å; Y591-L600 HydrophobicContact CE1-CD2 4.36Å; Y591-L600 HydrophobicContact CE2-CD1 4.47Å; Y591-L600 HydrophobicContact CE2-CD2 3.71Å; Y591-L600 HydrophobicContact CG-CD1 3.97Å; F596-L600 HydrophobicContact CD2-CB 3.69Å; F596-L600 HydrophobicContact CE2-CB 3.9Å; F596-L600 HydrophobicContact CG-CB 4.5Å; F596-L600 CarbonylContact O-C 3.6Å; F596-L600 PolarHBondContact O-N 3.17Å
601A82Confident86.3Confident14 Ų1461.3 Ų61.312%0.11629%0.29CS..SBendtrans-65.7129.2-175.300000110.8F596 A610F596-A601 HydrophobicContact CD1-CB 3.88Å; F596-A601 HydrophobicContact CE1-CB 3.52Å; F596-A601 HydrophobicContact CZ-CB 4.04Å; F596-A601 WeakPolarHBondContact O-CB 3.45Å; F596-A601 PolarHBondContact O-N 3.01Å; A601-A610 HydrophobicContact CB-CB 3.84Å
602P84.4Confident85.9Confident30 Ų3061.9 Ų61.920%0.19530%0.297CS..PPolyproline II helixtrans-73.4153.5178.531.8-35.8000111Y522 I611 K622Y522-P602 HydrophobicContact CE1-CG 4.37Å; Y522-P602 HydrophobicContact CE2-CG 3.52Å; Y522-P602 VanDerWaalsContact CZ-CG 3.41Å; Y522-P602 WeakPolarHBondContact OH-CG 3.45Å; P602-I611 WeakPolarHBondContact O-CG1 3.42Å; P602-I611 PolarHBondContact O-N 3.03Å; P602-K622 HydrophobicContact CB-CD 3.53Å; P602-K622 HydrophobicContact CG-CD 3.57Å
603T88.6Confident85.1Confident81 Ų8162.9 Ų62.950%0.49731%0.308SS..BIsolated β-bridgetrans-85.2139.9-179.250.70000112.1R609T603-R609 WeakPolarHBondContact CA-O 3.38Å
604C90.7Very high84.7Confident0 Ų062 Ų620%031%0.305CS..PPolyproline II helixtrans-74.9130.8172167.40000111.5K606 Q608 R609 I611 K622 H624 C627C604-K606 VanDerWaalsContact C-N 3.25Å; C604-K606 PolarHBondContact O-N 3.06Å; C604-K606 PolarHBondContact SG-N 3.22Å; C604-Q608 WeakPolarHBondContact O-CA 3.46Å; C604-Q608 PolarHBondContact O-N 3.06Å; C604-R609 PolarHBondContact N-O 3.07Å; C604-I611 HydrophobicContact CB-CD1 3.99Å; C604-I611 HydrophobicContact CB-CG1 3.82Å; C604-K622 WeakPolarHBondContact CA-O 3.25Å; C604-H624 WeakPolarHBondContact CB-CE1 3.22Å; C604-H624 WeakPolarHBondContact CB-ND1 3.32Å; C604-H624 PolarHBondContact SG-ND1 3.04Å; C604-C627 VanDerWaalsContact SG-CB 3.5Å
605N88.6Confident84.2Confident45 Ų4558 Ų5824%0.24129%0.289CS..THydrogen-bonded Turntrans-64.7-21.2-178.1-170.266.7000115.5Q608 R621 K622 W623N605-Q608 PolarHBondContact O-NE2 3.3Å; N605-Q608 VanDerWaalsContact O-NE2 3.11Å; N605-R621 HydrophobicContact CB-CB 4.23Å; N605-R621 PolarHBondContact OD1-NH1 2.87Å; N605-K622 PolarHBondContact N-O 2.82Å; N605-W623 HydrophobicContact CB-CD2 3.91Å; N605-W623 HydrophobicContact CB-CE3 3.86Å; N605-W623 HydrophobicContact CB-CH2 3.98Å; N605-W623 HydrophobicContact CB-CZ2 3.97Å; N605-W623 HydrophobicContact CB-CZ3 3.9Å; N605-W623 WeakPolarHBondContact ND2-CH2 3.44Å; N605-W623 WeakPolarHBondContact ND2-CZ2 3.47Å
606K87.6Confident83.9Confident113 Ų11357.5 Ų57.549%0.49129%0.285SS..THydrogen-bonded Turntrans-86.8-53.2177.1-172.8178.1170.8-164.30112.5C604 W623 C627 C629C604-K606 VanDerWaalsContact C-N 3.25Å; C604-K606 PolarHBondContact O-N 3.06Å; C604-K606 PolarHBondContact SG-N 3.22Å; K606-W623 HydrophobicContact CB-CE3 3.9Å; K606-W623 HydrophobicContact CB-CZ3 3.88Å; K606-C627 HydrophobicContact CB-CB 3.97Å; K606-C627 HydrophobicContact CD-CB 4.1Å; K606-C627 WeakPolarHBondContact CD-O 3.34Å; K606-C629 PolarHBondContact NZ-SG 3.46Å
607C91.5Very high83.6Confident44 Ų4460.8 Ų60.830%0.29731%0.306SS..THydrogen-bonded Turntrans-100.3-6.7-17172.20000114.1R609 H624C607-R609 PolarHBondContact O-N 2.94Å; C607-H624 PolarHBondContact SG-CE1 3.28Å; C607-H624 PolarHBondContact SG-ND1 3.39Å; C607-H624 VanDerWaalsContact SG-ND1 3.37Å
608Q89.8Confident83Confident122 Ų12256.3 Ų56.357%0.5729%0.285SS*.  trans59.29.5-177.3-54.7-60.2-24.800115.7C604 N605C604-Q608 WeakPolarHBondContact O-CA 3.46Å; C604-Q608 PolarHBondContact O-N 3.06Å; N605-Q608 PolarHBondContact O-NE2 3.3Å; N605-Q608 VanDerWaalsContact O-NE2 3.11Å
609R87.7Confident82.6Confident187 Ų18752 Ų5271%0.70627%0.268SS*.  trans-86.4155.6173.8-59.8178.7-175.8148.90.8111.5T603 C604 C607T603-R609 WeakPolarHBondContact CA-O 3.38Å; C604-R609 PolarHBondContact N-O 3.07Å; C607-R609 PolarHBondContact O-N 2.94Å
610A85.8Confident82.3Confident19 Ų1956.2 Ų56.216%0.15729%0.292CS..BIsolated β-bridgetrans-58144.2172.100000112E597 A601 V612 H624E597-A610 HydrophobicContact CG-CB 3.91Å; A601-A610 HydrophobicContact CB-CB 3.84Å; A610-V612 HydrophobicContact CB-CG2 4.04Å; A610-H624 PolarHBondContact O-CE1 2.67Å; A610-H624 PolarHBondContact O-NE2 3.05Å
611I83.9Confident82.3Confident2 Ų260 Ų601%0.0130%0.302CS..  trans-97.597177.3-50.3167.2000109.4P602 C604 G613 D614 T615 K622P602-I611 WeakPolarHBondContact O-CG1 3.42Å; P602-I611 PolarHBondContact O-N 3.03Å; C604-I611 HydrophobicContact CB-CD1 3.99Å; C604-I611 HydrophobicContact CB-CG1 3.82Å; I611-G613 PolarHBondContact O-N 3.09Å; I611-D614 WeakPolarHBondContact CG2-O 3.38Å; I611-T615 HydrophobicContact CD1-CG2 3.69Å; I611-T615 HydrophobicContact CG2-CG2 4.15Å; I611-T615 WeakPolarHBondContact CG2-OG1 3.27Å; I611-K622 HydrophobicContact CD1-CB 3.8Å
612V76.1Confident82.4Confident49 Ų4962.6 Ų62.630%0.29731%0.31SS..  trans-101.658.9-172.7-170.70000109.3R526 E597 A610R526-V612 PolarHBondContact NH2-O 2.88Å; E597-V612 HydrophobicContact CB-CG2 3.74Å; E597-V612 HydrophobicContact CG-CG2 3.55Å; A610-V612 HydrophobicContact CB-CG2 4.04Å
613G73.2Confident82.6Confident23 Ų2362.4 Ų62.424%0.23731%0.306CS..SBendtrans159.3-144.4-17700000113.3I611 T615I611-G613 PolarHBondContact O-N 3.09Å; G613-T615 PolarHBondContact O-N 2.91Å; G613-T615 PolarHBondContact O-OG1 3.46Å
614D73.9Confident82.4Confident44 Ų4459.8 Ų59.824%0.23529%0.288CS..  trans-48.9136.2172.6-71.7-0.1000110.9T107 T108 M523 I611 P625T107-D614 WeakPolarHBondContact CG2-OD2 3.36Å; T108-D614 PolarHBondContact N-OD1 3.22Å; M523-D614 WeakPolarHBondContact CE-OD1 3.3Å; I611-D614 WeakPolarHBondContact CG2-O 3.38Å; D614-P625 HydrophobicContact CB-CG 3.83Å; D614-P625 WeakPolarHBondContact O-CD 3.43Å
615T76.8Confident82.1Confident10 Ų1060.9 Ų60.96%0.06130%0.295CS..  trans-133.6134.2175.8-50.10000112.9Y522 I611 G613 K622 W623Y522-T615 VanDerWaalsContact CE1-CB 3.47Å; Y522-T615 HydrophobicContact CE1-CG2 3.36Å; Y522-T615 VanDerWaalsContact OH-CB 3.27Å; Y522-T615 WeakPolarHBondContact OH-CB 3.39Å; Y522-T615 WeakPolarHBondContact OH-CG2 3.35Å; Y522-T615 PolarHBondContact OH-OG1 2.83Å; I611-T615 HydrophobicContact CD1-CG2 3.69Å; I611-T615 HydrophobicContact CG2-CG2 4.15Å; I611-T615 WeakPolarHBondContact CG2-OG1 3.27Å; G613-T615 PolarHBondContact O-N 2.91Å; G613-T615 PolarHBondContact O-OG1 3.46Å; T615-K622 HydrophobicContact CG2-CB 4.14Å; T615-W623 WeakPolarHBondContact CG2-O 3.45Å
616L79.9Confident82.1Confident0 Ų064.6 Ų64.60%031%0.311CS..EExtended strand (participates in β ladder)trans-96.1120169.1-169.8156.6000108.7P103 I105 A618 W623 F628P103-L616 HydrophobicContact CB-CD1 3.68Å; P103-L616 HydrophobicContact CB-CD2 4.36Å; P103-L616 HydrophobicContact CB-CG 3.89Å; P103-L616 HydrophobicContact CG-CD1 4.12Å; I105-L616 HydrophobicContact CD1-CD1 3.99Å; I105-L616 HydrophobicContact CG1-CD1 3.94Å; I105-L616 HydrophobicContact CG1-CG 4.41Å; L616-A618 HydrophobicContact CD2-CB 3.35Å; L616-W623 PolarHBondContact N-O 3.08Å; L616-W623 PolarHBondContact O-N 3.37Å; L616-F628 HydrophobicContact CD1-CB 3.93Å; L616-F628 HydrophobicContact CD1-CD1 3.82Å; L616-F628 HydrophobicContact CD1-CG 4.14Å; L616-F628 HydrophobicContact CD2-CB 3.83Å; L616-F628 HydrophobicContact CD2-CD1 3.58Å; L616-F628 HydrophobicContact CD2-CD2 4.12Å; L616-F628 HydrophobicContact CD2-CE1 4.32Å; L616-F628 HydrophobicContact CD2-CG 3.51Å; L616-F628 HydrophobicContact CG-CB 4.37Å; L616-F628 HydrophobicContact CG-CD1 4.37Å; L616-F628 HydrophobicContact CG-CG 4.45Å
617T79.8Confident82.1Confident72 Ų7260 Ų6044%0.44229%0.293SS..EExtended strand (participates in β ladder)trans-100.8102.4174.3-58.20000108.7W101 R621W101-T617 WeakPolarHBondContact CH2-O 3.4Å; W101-T617 WeakPolarHBondContact CZ2-O 3.47Å; T617-R621 CarbonylContact C-O 3.6Å; T617-R621 WeakPolarHBondContact CA-O 3.42Å
618A73.1Confident82Confident1 Ų157.9 Ų57.91%0.00828%0.279CS..EExtended strand (participates in β ladder)trans-132145.6-177.500000111.6W101 L616 E620 R621 W623 F628 F642W101-A618 HydrophobicContact CE3-CB 4.37Å; W101-A618 VanDerWaalsContact CH2-CA 3.45Å; W101-A618 HydrophobicContact CH2-CB 3.39Å; W101-A618 HydrophobicContact CZ2-CB 3.93Å; W101-A618 HydrophobicContact CZ3-CB 3.59Å; L616-A618 HydrophobicContact CD2-CB 3.35Å; A618-E620 VanDerWaalsContact C-N 3.26Å; A618-E620 PolarHBondContact O-N 3.23Å; A618-R621 PolarHBondContact N-O 3.02Å; A618-R621 CarbonylContact O-C 3.53Å; A618-R621 WeakPolarHBondContact O-CA 3.37Å; A618-R621 PolarHBondContact O-N 2.83Å; A618-W623 PolarHBondContact O-NE1 3.42Å; A618-F628 HydrophobicContact CB-CD1 4.49Å; A618-F628 HydrophobicContact CB-CD2 4.1Å; A618-F628 HydrophobicContact CB-CE1 4.22Å; A618-F628 HydrophobicContact CB-CE2 3.72Å; A618-F628 HydrophobicContact CB-CG 4.49Å; A618-F628 HydrophobicContact CB-CZ 3.81Å; A618-F642 HydrophobicContact CB-CZ 4.42Å
619M76.4Confident82Confident60 Ų6052.7 Ų52.730%0.29626%0.256SS..THydrogen-bonded Turntrans54.542.7178.6-47.3176.666.400112.4R621 F628 L644 G647M619-R621 WeakPolarHBondContact O-CG 3.39Å; M619-R621 PolarHBondContact O-N 2.87Å; M619-F628 HydrophobicContact SD-CE2 4.25Å; M619-L644 HydrophobicContact CE-CD1 4.29Å; M619-L644 HydrophobicContact CE-CD2 3.42Å; M619-L644 VanDerWaalsContact CE-CD2 3.42Å; M619-L644 HydrophobicContact CG-CD1 4.26Å; M619-L644 HydrophobicContact CG-CD2 4.28Å; M619-L644 HydrophobicContact SD-CD2 3.58Å; M619-L644 VanDerWaalsContact SD-CD2 3.58Å; M619-G647 WeakPolarHBondContact CE-O 3.39Å
620E77.1Confident82.1Confident203 Ų20343.8 Ų43.895%0.94922%0.222SC*.THydrogen-bonded Turntrans5914.9-175.9-62.2164.5-160.600114.3A618A618-E620 VanDerWaalsContact C-N 3.26Å; A618-E620 PolarHBondContact O-N 3.23Å
621R82Confident82.3Confident140 Ų14044.8 Ų44.853%0.52823%0.23SC..EExtended strand (participates in β ladder)trans-127.6160.1-176.8-67.8179.2178.6-107.5-6.1111.5N605 T617 A618 M619 W623N605-R621 HydrophobicContact CB-CB 4.23Å; N605-R621 PolarHBondContact OD1-NH1 2.87Å; T617-R621 CarbonylContact C-O 3.6Å; T617-R621 WeakPolarHBondContact CA-O 3.42Å; A618-R621 PolarHBondContact N-O 3.02Å; A618-R621 CarbonylContact O-C 3.53Å; A618-R621 WeakPolarHBondContact O-CA 3.37Å; A618-R621 PolarHBondContact O-N 2.83Å; M619-R621 WeakPolarHBondContact O-CG 3.39Å; M619-R621 PolarHBondContact O-N 2.87Å; R621-W623 HydrophobicContact CB-CZ2 4.34Å; R621-W623 VanDerWaalsContact O-CD1 3.27Å; R621-W623 PolarHBondContact O-NE1 3.4Å
622K84.8Confident82.5Confident69 Ų6949.5 Ų49.530%0.325%0.252SS..EExtended strand (participates in β ladder)trans-102.7141.2-179.9-65.2-179.3172.3-163.30110.7Y522 P602 C604 N605 I611 T615Y522-K622 HydrophobicContact CD1-CD 4.01Å; Y522-K622 VanDerWaalsContact CD2-NZ 3.34Å; Y522-K622 HydrophobicContact CE1-CD 3.42Å; Y522-K622 VanDerWaalsContact CE1-CD 3.42Å; Y522-K622 HydrophobicContact CE1-CG 3.95Å; Y522-K622 VanDerWaalsContact CE1-NZ 3.3Å; P602-K622 HydrophobicContact CB-CD 3.53Å; P602-K622 HydrophobicContact CG-CD 3.57Å; C604-K622 WeakPolarHBondContact CA-O 3.25Å; N605-K622 PolarHBondContact N-O 2.82Å; I611-K622 HydrophobicContact CD1-CB 3.8Å; T615-K622 HydrophobicContact CG2-CB 4.14Å
623W87.7Confident83.2Confident27 Ų2749.5 Ų49.510%0.10225%0.253CS..EExtended strand (participates in β ladder)trans-146.7143.4-174.4-46.579.6000111.3N605 K606 T615 L616 A618 R621 F628N605-W623 HydrophobicContact CB-CD2 3.91Å; N605-W623 HydrophobicContact CB-CE3 3.86Å; N605-W623 HydrophobicContact CB-CH2 3.98Å; N605-W623 HydrophobicContact CB-CZ2 3.97Å; N605-W623 HydrophobicContact CB-CZ3 3.9Å; N605-W623 WeakPolarHBondContact ND2-CH2 3.44Å; N605-W623 WeakPolarHBondContact ND2-CZ2 3.47Å; K606-W623 HydrophobicContact CB-CE3 3.9Å; K606-W623 HydrophobicContact CB-CZ3 3.88Å; T615-W623 WeakPolarHBondContact CG2-O 3.45Å; L616-W623 PolarHBondContact N-O 3.08Å; L616-W623 PolarHBondContact O-N 3.37Å; A618-W623 PolarHBondContact O-NE1 3.42Å; R621-W623 HydrophobicContact CB-CZ2 4.34Å; R621-W623 VanDerWaalsContact O-CD1 3.27Å; R621-W623 PolarHBondContact O-NE1 3.4Å; W623-F628 HydrophobicContact CB-CB 3.89Å; W623-F628 HydrophobicContact CB-CD2 4.34Å; W623-F628 HydrophobicContact CB-CG 4.49Å; W623-F628 AromaticContact CD1-CD2 3.88Å; W623-F628 AromaticContact CD2-CD2 3.58Å; W623-F628 HydrophobicContact CD2-CD2 3.58Å; W623-F628 HydrophobicContact CD2-CE2 4.33Å; W623-F628 AromaticContact CE2-CD2 3.68Å; W623-F628 AromaticContact CE2-CE2 3.97Å; W623-F628 HydrophobicContact CE3-CD2 4.01Å; W623-F628 HydrophobicContact CG-CB 4.22Å; W623-F628 AromaticContact CG-CD2 3.73Å; W623-F628 HydrophobicContact CG-CD2 3.73Å; W623-F628 HydrophobicContact CG-CG 4.33Å; W623-F628 HydrophobicContact CZ2-CD2 4.17Å; W623-F628 HydrophobicContact CZ2-CE2 4.12Å; W623-F628 HydrophobicContact CZ3-CD2 4.45Å; W623-F628 AromaticContact NE1-CD2 3.89Å
624H84.5Confident84Confident26 Ų2654.5 Ų54.512%0.1227%0.27CS..  trans-60.7143.5161-52.389.4000109.4C604 C607 A610 E626 C627 F628C604-H624 WeakPolarHBondContact CB-CE1 3.22Å; C604-H624 WeakPolarHBondContact CB-ND1 3.32Å; C604-H624 PolarHBondContact SG-ND1 3.04Å; C607-H624 PolarHBondContact SG-CE1 3.28Å; C607-H624 PolarHBondContact SG-ND1 3.39Å; C607-H624 VanDerWaalsContact SG-ND1 3.37Å; A610-H624 PolarHBondContact O-CE1 2.67Å; A610-H624 PolarHBondContact O-NE2 3.05Å; H624-E626 VanDerWaalsContact C-N 3.25Å; H624-E626 VanDerWaalsContact CB-CD 3.46Å; H624-E626 HydrophobicContact CB-CG 4.47Å; H624-E626 VanDerWaalsContact CB-OE1 3.23Å; H624-E626 WeakPolarHBondContact CB-OE1 3.45Å; H624-E626 WeakPolarHBondContact CB-OE2 3.45Å; H624-E626 IonicContact CD2-OE1 2.67Å; H624-E626 IonicContact CG-OE1 2.68Å; H624-E626 PolarHBondContact O-N 3.06Å; H624-C627 HydrophobicContact CB-CB 3.92Å; H624-C627 WeakPolarHBondContact O-CA 3.32Å; H624-C627 WeakPolarHBondContact O-CB 3.27Å; H624-C627 PolarHBondContact O-N 3.09Å; H624-F628 PolarHBondContact O-N 3.49Å
625P84.8Confident84.6Confident23 Ų2358.4 Ų58.415%0.14929%0.287CS..THydrogen-bonded Turntrans-50.8-41.6177.7-30.537.4000114.1I105 D614 F628I105-P625 HydrophobicContact CD1-CB 4.11Å; D614-P625 HydrophobicContact CB-CG 3.83Å; D614-P625 WeakPolarHBondContact O-CD 3.43Å; P625-F628 PolarHBondContact O-N 2.97Å
626E87.6Confident85Confident122 Ų12261.1 Ų61.157%0.5731%0.305SS*.THydrogen-bonded Turntrans-75.7-22.5177.272-76.2-179.800113.5H624H624-E626 VanDerWaalsContact C-N 3.25Å; H624-E626 VanDerWaalsContact CB-CD 3.46Å; H624-E626 HydrophobicContact CB-CG 4.47Å; H624-E626 VanDerWaalsContact CB-OE1 3.23Å; H624-E626 WeakPolarHBondContact CB-OE1 3.45Å; H624-E626 WeakPolarHBondContact CB-OE2 3.45Å; H624-E626 IonicContact CD2-OE1 2.67Å; H624-E626 IonicContact CG-OE1 2.68Å; H624-E626 PolarHBondContact O-N 3.06Å
627C88.4Confident85Confident16 Ų1661.7 Ų61.711%0.10831%0.308CS..THydrogen-bonded Turntrans-79.1-29173.8-81.40000112.3C604 K606 H624 C629C604-C627 VanDerWaalsContact SG-CB 3.5Å; K606-C627 HydrophobicContact CB-CB 3.97Å; K606-C627 HydrophobicContact CD-CB 4.1Å; K606-C627 WeakPolarHBondContact CD-O 3.34Å; H624-C627 HydrophobicContact CB-CB 3.92Å; H624-C627 WeakPolarHBondContact O-CA 3.32Å; H624-C627 WeakPolarHBondContact O-CB 3.27Å; H624-C627 PolarHBondContact O-N 3.09Å; C627-C629 PolarHBondContact O-N 2.73Å; C627-C629 VanDerWaalsContact O-N 3.11Å
628F88.5Confident84.7Confident1 Ų159.5 Ų59.50%0.00430%0.3CS..SBendtrans-83.988.5177.1-163.7-99.1000110.2L616 A618 M619 W623 H624 P625 F637 F642 P649L616-F628 HydrophobicContact CD1-CB 3.93Å; L616-F628 HydrophobicContact CD1-CD1 3.82Å; L616-F628 HydrophobicContact CD1-CG 4.14Å; L616-F628 HydrophobicContact CD2-CB 3.83Å; L616-F628 HydrophobicContact CD2-CD1 3.58Å; L616-F628 HydrophobicContact CD2-CD2 4.12Å; L616-F628 HydrophobicContact CD2-CE1 4.32Å; L616-F628 HydrophobicContact CD2-CG 3.51Å; L616-F628 HydrophobicContact CG-CB 4.37Å; L616-F628 HydrophobicContact CG-CD1 4.37Å; L616-F628 HydrophobicContact CG-CG 4.45Å; A618-F628 HydrophobicContact CB-CD1 4.49Å; A618-F628 HydrophobicContact CB-CD2 4.1Å; A618-F628 HydrophobicContact CB-CE1 4.22Å; A618-F628 HydrophobicContact CB-CE2 3.72Å; A618-F628 HydrophobicContact CB-CG 4.49Å; A618-F628 HydrophobicContact CB-CZ 3.81Å; M619-F628 HydrophobicContact SD-CE2 4.25Å; W623-F628 HydrophobicContact CB-CB 3.89Å; W623-F628 HydrophobicContact CB-CD2 4.34Å; W623-F628 HydrophobicContact CB-CG 4.49Å; W623-F628 AromaticContact CD1-CD2 3.88Å; W623-F628 AromaticContact CD2-CD2 3.58Å; W623-F628 HydrophobicContact CD2-CD2 3.58Å; W623-F628 HydrophobicContact CD2-CE2 4.33Å; W623-F628 AromaticContact CE2-CD2 3.68Å; W623-F628 AromaticContact CE2-CE2 3.97Å; W623-F628 HydrophobicContact CE3-CD2 4.01Å; W623-F628 HydrophobicContact CG-CB 4.22Å; W623-F628 AromaticContact CG-CD2 3.73Å; W623-F628 HydrophobicContact CG-CD2 3.73Å; W623-F628 HydrophobicContact CG-CG 4.33Å; W623-F628 HydrophobicContact CZ2-CD2 4.17Å; W623-F628 HydrophobicContact CZ2-CE2 4.12Å; W623-F628 HydrophobicContact CZ3-CD2 4.45Å; W623-F628 AromaticContact NE1-CD2 3.89Å; H624-F628 PolarHBondContact O-N 3.49Å; P625-F628 PolarHBondContact O-N 2.97Å; F628-F637 AromaticContact CD1-CD2 3.36Å; F628-F637 HydrophobicContact CD1-CD2 3.36Å; F628-F637 AromaticContact CD1-CE2 3.95Å; F628-F637 HydrophobicContact CD1-CE2 3.95Å; F628-F637 HydrophobicContact CD1-CG 4.32Å; F628-F637 AromaticContact CE1-CD2 3.27Å; F628-F637 HydrophobicContact CE1-CD2 3.27Å; F628-F637 AromaticContact CE1-CE2 3.54Å; F628-F637 HydrophobicContact CE1-CE2 3.54Å; F628-F637 HydrophobicContact CE1-CG 4.19Å; F628-F637 HydrophobicContact CG-CD2 4.35Å; F628-F637 HydrophobicContact CZ-CD2 4.28Å; F628-F637 HydrophobicContact CZ-CE2 4.13Å; F628-F637 VanDerWaalsContact O-CD2 3.25Å; F628-F637 WeakPolarHBondContact O-CD2 3.43Å; F628-F637 PolarHBondContact O-N 3.21Å; F628-F642 HydrophobicContact CD1-CE1 4.25Å; F628-F642 AromaticContact CE1-CD1 3.63Å; F628-F642 HydrophobicContact CE1-CD1 3.63Å; F628-F642 AromaticContact CE1-CE1 3.11Å; F628-F642 HydrophobicContact CE1-CE1 3.11Å; F628-F642 HydrophobicContact CE1-CE2 4.28Å; F628-F642 HydrophobicContact CE1-CG 4.36Å; F628-F642 AromaticContact CE1-CZ 3.52Å; F628-F642 HydrophobicContact CE1-CZ 3.52Å; F628-F642 HydrophobicContact CE2-CZ 4.5Å; F628-F642 HydrophobicContact CZ-CD1 4.19Å; F628-F642 HydrophobicContact CZ-CD2 4.47Å; F628-F642 AromaticContact CZ-CE1 3.48Å; F628-F642 HydrophobicContact CZ-CE1 3.48Å; F628-F642 VanDerWaalsContact CZ-CE1 3.48Å; F628-F642 AromaticContact CZ-CE2 3.85Å; F628-F642 HydrophobicContact CZ-CE2 3.85Å; F628-F642 AromaticContact CZ-CZ 3.3Å; F628-F642 HydrophobicContact CZ-CZ 3.3Å; F628-P649 HydrophobicContact CE1-CB 4.43Å; F628-P649 HydrophobicContact CE2-CB 4.43Å; F628-P649 HydrophobicContact CE2-CG 4.09Å; F628-P649 HydrophobicContact CZ-CB 3.77Å; F628-P649 HydrophobicContact CZ-CG 3.91Å
629C90.6Very high84.4Confident13 Ų1364.5 Ų64.59%0.08833%0.326CS..BIsolated β-bridgetrans-129.3160.5-170.668.90000112.6K606 C627 A631 H634 Q635 F637K606-C629 PolarHBondContact NZ-SG 3.46Å; C627-C629 PolarHBondContact O-N 2.73Å; C627-C629 VanDerWaalsContact O-N 3.11Å; C629-A631 PolarHBondContact O-N 3.45Å; C629-H634 WeakPolarHBondContact CB-O 3.4Å; C629-Q635 CarbonylContact C-O 3.45Å; C629-Q635 VanDerWaalsContact CA-O 3.22Å; C629-Q635 WeakPolarHBondContact CA-O 3.49Å; C629-Q635 WeakPolarHBondContact CB-O 3.41Å; C629-F637 WeakPolarHBondContact O-CE2 3.36Å
630C89.7Confident84Confident0 Ų064.3 Ų64.30%033%0.331CS..  trans-59.4136.3176.9-176.80000112.6H632 C633 H634 Q635 F637 P649 C651 D654C630-H632 PolarHBondContact O-N 3.26Å; C630-H632 PolarHBondContact SG-N 2.88Å; C630-C633 VanDerWaalsContact CB-SG 3.57Å; C630-H634 WeakPolarHBondContact O-CA 3.16Å; C630-H634 PolarHBondContact O-N 3.42Å; C630-H634 VanDerWaalsContact O-N 3.07Å; C630-H634 PolarHBondContact O-ND1 3.2Å; C630-H634 VanDerWaalsContact O-ND1 3.11Å; C630-Q635 PolarHBondContact N-O 3.12Å; C630-F637 VanDerWaalsContact CA-CZ 3.47Å; C630-F637 HydrophobicContact CB-CE1 4.14Å; C630-F637 HydrophobicContact CB-CZ 3.94Å; C630-P649 WeakPolarHBondContact CA-O 3.38Å; C630-C651 HydrophobicContact CB-CB 4.22Å; C630-C651 PolarHBondContact SG-N 2.68Å; C630-D654 PolarHBondContact SG-OD2 2.84Å
631A89.8Confident83.7Confident40 Ų4056.1 Ų56.133%0.33130%0.296SS..THydrogen-bonded Turntrans-65.3-20.7175.800000113.8C629 H634 K648 P649 F650C629-A631 PolarHBondContact O-N 3.45Å; A631-H634 PolarHBondContact O-CE1 3.4Å; A631-H634 VanDerWaalsContact O-CE1 3.29Å; A631-K648 HydrophobicContact CB-CB 3.95Å; A631-P649 PolarHBondContact N-O 2.79Å; A631-F650 HydrophobicContact CB-CD1 4.35Å; A631-F650 HydrophobicContact CB-CE1 3.95Å; A631-F650 HydrophobicContact CB-CZ 4.03Å
632H88.2Confident83.7Confident100 Ų10049.5 Ų49.546%0.46327%0.271SS..THydrogen-bonded Turntrans-99.8-66.8179.6-172.7-109.2000112.8C630 H634 F650 D654 L658C630-H632 PolarHBondContact O-N 3.26Å; C630-H632 PolarHBondContact SG-N 2.88Å; H632-H634 PolarHBondContact O-N 3.3Å; H632-F650 HydrophobicContact CB-CD1 4.09Å; H632-F650 HydrophobicContact CB-CE1 4.15Å; H632-D654 HydrophobicContact CB-CB 3.98Å; H632-D654 IonicContact CE1-OD1 3.7Å; H632-D654 IonicContact CG-OD1 2.71Å; H632-D654 VanDerWaalsContact ND1-CG 3.31Å; H632-D654 IonicContact ND1-OD1 2.78Å; H632-D654 PolarHBondContact ND1-OD1 3.32Å; H632-D654 IonicContact ND1-OD2 3.87Å; H632-L658 HydrophobicContact CB-CD1 4.09Å
633C91.1Very high83.4Confident49 Ų4947.3 Ų47.333%0.33126%0.261SS..THydrogen-bonded Turntrans-83.1-5.1-178.771.10000115.9C630 Q635 D654C630-C633 VanDerWaalsContact CB-SG 3.57Å; C633-Q635 HydrophobicContact CB-CG 4.38Å; C633-Q635 PolarHBondContact O-N 3.27Å; C633-D654 WeakPolarHBondContact CB-OD2 3.42Å; C633-D654 PolarHBondContact N-OD2 3.33Å; C633-D654 PolarHBondContact SG-OD2 3.01Å
634H89.5Confident83.2Confident128 Ų12847.6 Ų47.659%0.59326%0.264SS*.  trans56.912.1-177.6-54.1-32.8000116.4C629 C630 A631 H632C629-H634 WeakPolarHBondContact CB-O 3.4Å; C630-H634 WeakPolarHBondContact O-CA 3.16Å; C630-H634 PolarHBondContact O-N 3.42Å; C630-H634 VanDerWaalsContact O-N 3.07Å; C630-H634 PolarHBondContact O-ND1 3.2Å; C630-H634 VanDerWaalsContact O-ND1 3.11Å; A631-H634 PolarHBondContact O-CE1 3.4Å; A631-H634 VanDerWaalsContact O-CE1 3.29Å; H632-H634 PolarHBondContact O-N 3.3Å
635Q86.4Confident82.9Confident127 Ų12748.8 Ų48.859%0.59327%0.27SS*.  trans-72.6138.5172.3-63.6-60.1-43.800110.9C629 C630 C633C629-Q635 CarbonylContact C-O 3.45Å; C629-Q635 VanDerWaalsContact CA-O 3.22Å; C629-Q635 WeakPolarHBondContact CA-O 3.49Å; C629-Q635 WeakPolarHBondContact CB-O 3.41Å; C630-Q635 PolarHBondContact N-O 3.12Å; C633-Q635 HydrophobicContact CB-CG 4.38Å; C633-Q635 PolarHBondContact O-N 3.27Å
636P84.7Confident82.7Confident67 Ų6755.1 Ų55.144%0.43530%0.298SS..BIsolated β-bridgetrans-66.6143.4172.630.2-34.7000110.3
637F81.4Confident82.3Confident11 Ų1151.9 Ų51.95%0.04830%0.297CS..  trans-74.3-28.3-179-62.8-75.5000113P103 F628 C629 C630 N639 S640 F642 P649 C651P103-F637 HydrophobicContact CG-CB 4.48Å; F628-F637 AromaticContact CD1-CD2 3.36Å; F628-F637 HydrophobicContact CD1-CD2 3.36Å; F628-F637 AromaticContact CD1-CE2 3.95Å; F628-F637 HydrophobicContact CD1-CE2 3.95Å; F628-F637 HydrophobicContact CD1-CG 4.32Å; F628-F637 AromaticContact CE1-CD2 3.27Å; F628-F637 HydrophobicContact CE1-CD2 3.27Å; F628-F637 AromaticContact CE1-CE2 3.54Å; F628-F637 HydrophobicContact CE1-CE2 3.54Å; F628-F637 HydrophobicContact CE1-CG 4.19Å; F628-F637 HydrophobicContact CG-CD2 4.35Å; F628-F637 HydrophobicContact CZ-CD2 4.28Å; F628-F637 HydrophobicContact CZ-CE2 4.13Å; F628-F637 VanDerWaalsContact O-CD2 3.25Å; F628-F637 WeakPolarHBondContact O-CD2 3.43Å; F628-F637 PolarHBondContact O-N 3.21Å; C629-F637 WeakPolarHBondContact O-CE2 3.36Å; C630-F637 VanDerWaalsContact CA-CZ 3.47Å; C630-F637 HydrophobicContact CB-CE1 4.14Å; C630-F637 HydrophobicContact CB-CZ 3.94Å; F637-N639 PolarHBondContact O-N 3.12Å; F637-N639 VanDerWaalsContact O-N 3.15Å; F637-S640 VanDerWaalsContact O-CB 3.27Å; F637-S640 WeakPolarHBondContact O-CB 3.43Å; F637-S640 PolarHBondContact O-N 3Å; F637-S640 PolarHBondContact O-OG 3.49Å; F637-S640 VanDerWaalsContact O-OG 3.09Å; F637-F642 HydrophobicContact CD1-CB 3.59Å; F637-F642 HydrophobicContact CD1-CD1 4.3Å; F637-F642 HydrophobicContact CD1-CG 4.33Å; F637-F642 HydrophobicContact CD2-CD1 4.26Å; F637-F642 HydrophobicContact CE1-CB 3.3Å; F637-F642 HydrophobicContact CE1-CG 4.16Å; F637-F642 HydrophobicContact CE2-CB 4.39Å; F637-F642 HydrophobicContact CE2-CD1 4.48Å; F637-F642 HydrophobicContact CE2-CG 4.44Å; F637-F642 HydrophobicContact CG-CB 4.24Å; F637-F642 HydrophobicContact CG-CD1 4.13Å; F637-F642 HydrophobicContact CZ-CB 3.73Å; F637-F642 HydrophobicContact CZ-CG 4.19Å; F637-P649 HydrophobicContact CE2-CB 3.73Å; F637-P649 HydrophobicContact CE2-CG 3.95Å; F637-P649 HydrophobicContact CZ-CB 3.71Å; F637-P649 HydrophobicContact CZ-CG 4.24Å; F637-C651 HydrophobicContact CD1-CB 4.34Å; F637-C651 HydrophobicContact CE1-CB 3.88Å
638G73.4Confident82Confident27 Ų2755.8 Ų55.828%0.27831%0.312SS..THydrogen-bonded Turntrans58.9-119.7-169.200000109.7P103 I105P103-G638 WeakPolarHBondContact CG-O 3.34Å; I105-G638 VanDerWaalsContact CD1-C 3.42Å; I105-G638 WeakPolarHBondContact CD1-O 3.29Å
639N66.4Low81.9Confident106 Ų10656.5 Ų56.557%0.56732%0.317SS*.THydrogen-bonded Turntrans-102.69.3174.9-62.534.9000112.4I105 F637I105-N639 WeakPolarHBondContact CB-OD1 3.48Å; F637-N639 PolarHBondContact O-N 3.12Å; F637-N639 VanDerWaalsContact O-N 3.15Å
640S68.5Low81.6Confident56 Ų5656.8 Ų56.839%0.39232%0.317SS..  trans-70.3154.6-179.785.30000111.9P103 F637P103-S640 WeakPolarHBondContact CD-O 3.19Å; F637-S640 VanDerWaalsContact O-CB 3.27Å; F637-S640 WeakPolarHBondContact O-CB 3.43Å; F637-S640 PolarHBondContact O-N 3Å; F637-S640 PolarHBondContact O-OG 3.49Å; F637-S640 VanDerWaalsContact O-OG 3.09Å
641C70.2Confident81.4Confident31 Ų3157.8 Ų57.821%0.20932%0.324CS..  trans-53.5151.4162.2-55.50000111I100 K102I100-C641 HydrophobicContact CG2-CB 4.46Å; K102-C641 WeakPolarHBondContact CE-SG 3.44Å
642F82.2Confident81Confident0 Ų061.1 Ų61.10%033%0.332CS..EExtended strand (participates in β ladder)trans-141.7164.3158.465.6-97.7000111.2W101 P103 A618 F628 F637 L644 P649 F650W101-F642 HydrophobicContact CB-CD2 4.43Å; W101-F642 HydrophobicContact CB-CE1 4.25Å; W101-F642 HydrophobicContact CB-CE2 3.84Å; W101-F642 HydrophobicContact CB-CZ 3.74Å; W101-F642 AromaticContact CD2-CE1 3.94Å; W101-F642 HydrophobicContact CD2-CE1 3.94Å; W101-F642 AromaticContact CD2-CZ 3.63Å; W101-F642 HydrophobicContact CD2-CZ 3.63Å; W101-F642 HydrophobicContact CE3-CD1 4.09Å; W101-F642 AromaticContact CE3-CE1 3.02Å; W101-F642 HydrophobicContact CE3-CE1 3.02Å; W101-F642 HydrophobicContact CE3-CE2 4.35Å; W101-F642 AromaticContact CE3-CZ 3.18Å; W101-F642 HydrophobicContact CE3-CZ 3.18Å; W101-F642 HydrophobicContact CG-CE1 4.46Å; W101-F642 HydrophobicContact CG-CE2 4.41Å; W101-F642 AromaticContact CG-CZ 3.91Å; W101-F642 HydrophobicContact CG-CZ 3.91Å; W101-F642 AromaticContact CZ3-CE1 3.51Å; W101-F642 HydrophobicContact CZ3-CE1 3.51Å; W101-F642 AromaticContact CZ3-CZ 3.83Å; W101-F642 HydrophobicContact CZ3-CZ 3.83Å; W101-F642 PolarHBondContact N-O 3.34Å; W101-F642 PolarHBondContact O-N 2.96Å; P103-F642 HydrophobicContact CG-CD1 4.3Å; P103-F642 HydrophobicContact CG-CE1 4.06Å; A618-F642 HydrophobicContact CB-CZ 4.42Å; F628-F642 HydrophobicContact CD1-CE1 4.25Å; F628-F642 AromaticContact CE1-CD1 3.63Å; F628-F642 HydrophobicContact CE1-CD1 3.63Å; F628-F642 AromaticContact CE1-CE1 3.11Å; F628-F642 HydrophobicContact CE1-CE1 3.11Å; F628-F642 HydrophobicContact CE1-CE2 4.28Å; F628-F642 HydrophobicContact CE1-CG 4.36Å; F628-F642 AromaticContact CE1-CZ 3.52Å; F628-F642 HydrophobicContact CE1-CZ 3.52Å; F628-F642 HydrophobicContact CE2-CZ 4.5Å; F628-F642 HydrophobicContact CZ-CD1 4.19Å; F628-F642 HydrophobicContact CZ-CD2 4.47Å; F628-F642 AromaticContact CZ-CE1 3.48Å; F628-F642 HydrophobicContact CZ-CE1 3.48Å; F628-F642 VanDerWaalsContact CZ-CE1 3.48Å; F628-F642 AromaticContact CZ-CE2 3.85Å; F628-F642 HydrophobicContact CZ-CE2 3.85Å; F628-F642 AromaticContact CZ-CZ 3.3Å; F628-F642 HydrophobicContact CZ-CZ 3.3Å; F637-F642 HydrophobicContact CD1-CB 3.59Å; F637-F642 HydrophobicContact CD1-CD1 4.3Å; F637-F642 HydrophobicContact CD1-CG 4.33Å; F637-F642 HydrophobicContact CD2-CD1 4.26Å; F637-F642 HydrophobicContact CE1-CB 3.3Å; F637-F642 HydrophobicContact CE1-CG 4.16Å; F637-F642 HydrophobicContact CE2-CB 4.39Å; F637-F642 HydrophobicContact CE2-CD1 4.48Å; F637-F642 HydrophobicContact CE2-CG 4.44Å; F637-F642 HydrophobicContact CG-CB 4.24Å; F637-F642 HydrophobicContact CG-CD1 4.13Å; F637-F642 HydrophobicContact CZ-CB 3.73Å; F637-F642 HydrophobicContact CZ-CG 4.19Å; F642-L644 HydrophobicContact CD2-CD2 4.36Å; F642-L644 HydrophobicContact CD2-CG 4.11Å; F642-L644 HydrophobicContact CE2-CD1 4.04Å; F642-L644 HydrophobicContact CE2-CD2 3.89Å; F642-L644 HydrophobicContact CE2-CG 3.71Å; F642-P649 HydrophobicContact CD2-CB 3.7Å; F642-P649 HydrophobicContact CE2-CB 3.94Å; F642-P649 HydrophobicContact CG-CB 4.29Å; F642-F650 WeakPolarHBondContact CA-O 3.38Å; F642-F650 VanDerWaalsContact CB-O 3.31Å; F642-F650 WeakPolarHBondContact CB-O 3.23Å
643F79Confident80.9Confident24 Ų2464.8 Ų64.811%0.10535%0.347CS..EExtended strand (participates in β ladder)trans-111.1142.5179-65.4-100000109.1I100 P649 F650 E652 W655I100-F643 HydrophobicContact CD1-CE1 4.09Å; I100-F643 HydrophobicContact CD1-CZ 4.36Å; I100-F643 HydrophobicContact CG1-CD1 4.11Å; I100-F643 HydrophobicContact CG1-CE1 3.63Å; I100-F643 HydrophobicContact CG1-CZ 4.13Å; F643-P649 CarbonylContact O-C 3.44Å; F643-P649 WeakPolarHBondContact O-CA 3.17Å; F643-F650 PolarHBondContact N-O 3.31Å; F643-F650 PolarHBondContact O-N 3.46Å; F643-E652 HydrophobicContact CD2-CB 4.47Å; F643-E652 HydrophobicContact CE2-CB 3.9Å; F643-E652 HydrophobicContact CE2-CG 3.94Å; F643-W655 HydrophobicContact CB-CB 3.9Å; F643-W655 HydrophobicContact CB-CD2 3.79Å; F643-W655 HydrophobicContact CB-CG 3.37Å; F643-W655 AromaticContact CD1-CD2 3.61Å; F643-W655 HydrophobicContact CD1-CD2 3.61Å; F643-W655 AromaticContact CD1-CE2 3.82Å; F643-W655 AromaticContact CD1-CE3 3.71Å; F643-W655 HydrophobicContact CD1-CE3 3.71Å; F643-W655 HydrophobicContact CD1-CG 4.13Å; F643-W655 HydrophobicContact CD1-CH2 4.25Å; F643-W655 HydrophobicContact CD1-CZ2 4.16Å; F643-W655 HydrophobicContact CD1-CZ3 4.03Å; F643-W655 HydrophobicContact CD2-CB 4.01Å; F643-W655 HydrophobicContact CD2-CD2 4.19Å; F643-W655 HydrophobicContact CD2-CE3 4.26Å; F643-W655 HydrophobicContact CD2-CG 4.07Å; F643-W655 HydrophobicContact CE1-CD2 4.24Å; F643-W655 AromaticContact CE1-CE3 3.85Å; F643-W655 HydrophobicContact CE1-CE3 3.85Å; F643-W655 HydrophobicContact CE1-CH2 4.34Å; F643-W655 AromaticContact CE1-CZ3 3.91Å; F643-W655 HydrophobicContact CE1-CZ3 3.91Å; F643-W655 HydrophobicContact CE2-CE3 4.41Å; F643-W655 HydrophobicContact CG-CB 4.03Å; F643-W655 AromaticContact CG-CD2 3.58Å; F643-W655 HydrophobicContact CG-CD2 3.58Å; F643-W655 AromaticContact CG-CE3 3.93Å; F643-W655 HydrophobicContact CG-CE3 3.93Å; F643-W655 AromaticContact CG-CG 3.6Å; F643-W655 HydrophobicContact CG-CG 3.6Å; F643-W655 HydrophobicContact CZ-CE3 4.21Å; F643-W655 HydrophobicContact CZ-CZ3 4.48Å
644L82.4Confident80.6Confident32 Ų3263.4 Ų63.417%0.16834%0.336CS..EExtended strand (participates in β ladder)trans-106.2113.9177.5-77.8168.4000110.7R99 M619 F642 P649R99-L644 PolarHBondContact O-N 3.34Å; M619-L644 HydrophobicContact CE-CD1 4.29Å; M619-L644 HydrophobicContact CE-CD2 3.42Å; M619-L644 VanDerWaalsContact CE-CD2 3.42Å; M619-L644 HydrophobicContact CG-CD1 4.26Å; M619-L644 HydrophobicContact CG-CD2 4.28Å; M619-L644 HydrophobicContact SD-CD2 3.58Å; M619-L644 VanDerWaalsContact SD-CD2 3.58Å; F642-L644 HydrophobicContact CD2-CD2 4.36Å; F642-L644 HydrophobicContact CD2-CG 4.11Å; F642-L644 HydrophobicContact CE2-CD1 4.04Å; F642-L644 HydrophobicContact CE2-CD2 3.89Å; F642-L644 HydrophobicContact CE2-CG 3.71Å; L644-P649 HydrophobicContact CD2-CB 4.13Å
645E77.6Confident80.3Confident52 Ų5259.3 Ų59.324%0.24332%0.315CS..EExtended strand (participates in β ladder)trans-125.5129175.5-150.559.3-10400108.9S98 G647 K648 F650 W655 F659S98-E645 PolarHBondContact OG-OE2 3.18Å; E645-G647 PolarHBondContact O-N 3.08Å; E645-K648 PolarHBondContact N-O 3.33Å; E645-K648 VanDerWaalsContact N-O 3.13Å; E645-K648 PolarHBondContact O-N 2.83Å; E645-F650 HydrophobicContact CB-CD2 3.98Å; E645-F650 HydrophobicContact CB-CE2 3.88Å; E645-W655 PolarHBondContact OE2-NE1 2.97Å; E645-F659 HydrophobicContact CB-CE1 4.38Å; E645-F659 HydrophobicContact CB-CE2 4.1Å; E645-F659 HydrophobicContact CB-CZ 4.02Å; E645-F659 HydrophobicContact CG-CD1 3.96Å; E645-F659 HydrophobicContact CG-CD2 4.4Å; E645-F659 HydrophobicContact CG-CE1 3.79Å; E645-F659 HydrophobicContact CG-CE2 4.26Å; E645-F659 HydrophobicContact CG-CG 4.27Å; E645-F659 HydrophobicContact CG-CZ 3.95Å
646E80.7Confident79.9Confident156 Ų15655.4 Ų55.473%0.72930%0.299SS*.THydrogen-bonded Turntrans50.626.6-173.1-53.5-175.6155.700115.4K648E646-K648 VanDerWaalsContact C-N 3.27Å; E646-K648 PolarHBondContact O-N 3.31Å; E646-K648 IonicContact OE2-NZ 2.88Å; E646-K648 PolarHBondContact OE2-NZ 2.83Å
647G79.8Confident79.7Confident54 Ų5454.6 Ų54.656%0.55730%0.298SS*.THydrogen-bonded Turntrans73.513.3-174.800000114.8M619 E645M619-G647 WeakPolarHBondContact CE-O 3.39Å; E645-G647 PolarHBondContact O-N 3.08Å
648K83.1Confident79.7Confident98 Ų9858 Ų5843%0.42632%0.316SS..EExtended strand (participates in β ladder)trans-107.4136.4172.2-61.4163.8-165.2146.70109.1A631 E645 E646 F650A631-K648 HydrophobicContact CB-CB 3.95Å; E645-K648 PolarHBondContact N-O 3.33Å; E645-K648 VanDerWaalsContact N-O 3.13Å; E645-K648 PolarHBondContact O-N 2.83Å; E646-K648 VanDerWaalsContact C-N 3.27Å; E646-K648 PolarHBondContact O-N 3.31Å; E646-K648 IonicContact OE2-NZ 2.88Å; E646-K648 PolarHBondContact OE2-NZ 2.83Å; K648-F650 HydrophobicContact CB-CD2 4.48Å; K648-F650 HydrophobicContact CB-CE2 3.72Å; K648-F650 HydrophobicContact CB-CZ 4.16Å; K648-F650 VanDerWaalsContact O-CD2 3.29Å; K648-F650 WeakPolarHBondContact O-CD2 3.46Å
649P85.8Confident80Confident16 Ų1660.8 Ų60.810%0.10432%0.321CS..EExtended strand (participates in β ladder)trans-85.1132.9178.734.4-34.9000111.2F628 C630 A631 F637 F642 F643 L644F628-P649 HydrophobicContact CE1-CB 4.43Å; F628-P649 HydrophobicContact CE2-CB 4.43Å; F628-P649 HydrophobicContact CE2-CG 4.09Å; F628-P649 HydrophobicContact CZ-CB 3.77Å; F628-P649 HydrophobicContact CZ-CG 3.91Å; C630-P649 WeakPolarHBondContact CA-O 3.38Å; A631-P649 PolarHBondContact N-O 2.79Å; F637-P649 HydrophobicContact CE2-CB 3.73Å; F637-P649 HydrophobicContact CE2-CG 3.95Å; F637-P649 HydrophobicContact CZ-CB 3.71Å; F637-P649 HydrophobicContact CZ-CG 4.24Å; F642-P649 HydrophobicContact CD2-CB 3.7Å; F642-P649 HydrophobicContact CE2-CB 3.94Å; F642-P649 HydrophobicContact CG-CB 4.29Å; F643-P649 CarbonylContact O-C 3.44Å; F643-P649 WeakPolarHBondContact O-CA 3.17Å; L644-P649 HydrophobicContact CD2-CB 4.13Å
650F84.9Confident80.4Confident19 Ų1957 Ų578%0.08330%0.302CS..EExtended strand (participates in β ladder)trans-122.3139.6178.3-66.4-90.9000111.3A631 H632 F642 F643 E645 K648 W655 L658 F659A631-F650 HydrophobicContact CB-CD1 4.35Å; A631-F650 HydrophobicContact CB-CE1 3.95Å; A631-F650 HydrophobicContact CB-CZ 4.03Å; H632-F650 HydrophobicContact CB-CD1 4.09Å; H632-F650 HydrophobicContact CB-CE1 4.15Å; F642-F650 WeakPolarHBondContact CA-O 3.38Å; F642-F650 VanDerWaalsContact CB-O 3.31Å; F642-F650 WeakPolarHBondContact CB-O 3.23Å; F643-F650 PolarHBondContact N-O 3.31Å; F643-F650 PolarHBondContact O-N 3.46Å; E645-F650 HydrophobicContact CB-CD2 3.98Å; E645-F650 HydrophobicContact CB-CE2 3.88Å; K648-F650 HydrophobicContact CB-CD2 4.48Å; K648-F650 HydrophobicContact CB-CE2 3.72Å; K648-F650 HydrophobicContact CB-CZ 4.16Å; K648-F650 VanDerWaalsContact O-CD2 3.29Å; K648-F650 WeakPolarHBondContact O-CD2 3.46Å; F650-W655 HydrophobicContact CB-CB 3.89Å; F650-L658 HydrophobicContact CD1-CD1 4.19Å; F650-L658 HydrophobicContact CE1-CD1 4.06Å; F650-F659 AromaticContact CD1-CE2 3.96Å; F650-F659 HydrophobicContact CD1-CE2 3.96Å; F650-F659 AromaticContact CD2-CE2 3.83Å; F650-F659 HydrophobicContact CD2-CE2 3.83Å; F650-F659 HydrophobicContact CD2-CZ 4.28Å; F650-F659 HydrophobicContact CE1-CE2 4Å; F650-F659 HydrophobicContact CE1-CZ 4.09Å; F650-F659 AromaticContact CE2-CE2 3.87Å; F650-F659 HydrophobicContact CE2-CE2 3.87Å; F650-F659 AromaticContact CE2-CZ 3.84Å; F650-F659 HydrophobicContact CE2-CZ 3.84Å; F650-F659 AromaticContact CG-CE2 3.88Å; F650-F659 HydrophobicContact CG-CE2 3.88Å; F650-F659 AromaticContact CZ-CE2 3.96Å; F650-F659 HydrophobicContact CZ-CE2 3.96Å; F650-F659 AromaticContact CZ-CZ 3.73Å; F650-F659 HydrophobicContact CZ-CZ 3.73Å
651C84.8Confident80.9Confident21 Ų2158 Ų5814%0.14231%0.306CS..EExtended strand (participates in β ladder)trans-70.6152.7174.181.70000109.6C630 F637 K653 D654 W655C630-C651 HydrophobicContact CB-CB 4.22Å; C630-C651 PolarHBondContact SG-N 2.68Å; F637-C651 HydrophobicContact CD1-CB 4.34Å; F637-C651 HydrophobicContact CE1-CB 3.88Å; C651-K653 PolarHBondContact O-N 3.41Å; C651-K653 VanDerWaalsContact O-N 3.09Å; C651-D654 PolarHBondContact O-N 3.15Å; C651-D654 VanDerWaalsContact SG-CG 3.56Å; C651-D654 PolarHBondContact SG-N 3.43Å; C651-D654 VanDerWaalsContact SG-N 3.37Å; C651-D654 PolarHBondContact SG-OD2 3.29Å; C651-W655 WeakPolarHBondContact O-CB 3.46Å; C651-W655 PolarHBondContact O-N 3.05Å
652E82Confident81.3Confident109 Ų10960.3 Ų60.351%0.50931%0.312SS..Hα-helixtrans-49.3-40.7-179.2-176.3-174153.700112.8F643 N656F643-E652 HydrophobicContact CD2-CB 4.47Å; F643-E652 HydrophobicContact CE2-CB 3.9Å; F643-E652 HydrophobicContact CE2-CG 3.94Å; E652-N656 WeakPolarHBondContact O-CB 3.29Å; E652-N656 PolarHBondContact O-N 3.35Å; E652-N656 PolarHBondContact O-ND2 3.08Å
653K84.2Confident81.5Confident178 Ų17860.3 Ų60.377%0.77431%0.312SS*.Hα-helixtrans-63.9-48.6177.9-61.7-179.9-178.7177.30112.6C651 A657C651-K653 PolarHBondContact O-N 3.41Å; C651-K653 VanDerWaalsContact O-N 3.09Å; K653-A657 WeakPolarHBondContact O-CB 3.25Å; K653-A657 PolarHBondContact O-N 2.97Å
654D86.4Confident81.7Confident20 Ų2061 Ų6111%0.10732%0.32CS..Hα-helixtrans-70.4-39.2178.9-70.7-43.5000111.4C630 H632 C633 C651 A657 L658C630-D654 PolarHBondContact SG-OD2 2.84Å; H632-D654 HydrophobicContact CB-CB 3.98Å; H632-D654 IonicContact CE1-OD1 3.7Å; H632-D654 IonicContact CG-OD1 2.71Å; H632-D654 VanDerWaalsContact ND1-CG 3.31Å; H632-D654 IonicContact ND1-OD1 2.78Å; H632-D654 PolarHBondContact ND1-OD1 3.32Å; H632-D654 IonicContact ND1-OD2 3.87Å; C633-D654 WeakPolarHBondContact CB-OD2 3.42Å; C633-D654 PolarHBondContact N-OD2 3.33Å; C633-D654 PolarHBondContact SG-OD2 3.01Å; C651-D654 PolarHBondContact O-N 3.15Å; C651-D654 VanDerWaalsContact SG-CG 3.56Å; C651-D654 PolarHBondContact SG-N 3.43Å; C651-D654 VanDerWaalsContact SG-N 3.37Å; C651-D654 PolarHBondContact SG-OD2 3.29Å; D654-A657 PolarHBondContact O-N 3.11Å; D654-L658 HydrophobicContact CB-CD1 4.45Å; D654-L658 VanDerWaalsContact O-CB 3.29Å; D654-L658 WeakPolarHBondContact O-CB 3.48Å; D654-L658 WeakPolarHBondContact O-CG 3.39Å; D654-L658 PolarHBondContact O-N 3.34Å
655W82.9Confident81.7Confident41 Ų4162.4 Ų62.416%0.15534%0.336CS..Hα-helixtrans-65.7-46.2179.4-173.386.6000110.9S98 F643 E645 F650 C651 A657 L658 F659 T660S98-W655 VanDerWaalsContact OG-CE2 3.29Å; S98-W655 VanDerWaalsContact OG-CZ2 3.3Å; S98-W655 WeakPolarHBondContact OG-CZ2 3.19Å; S98-W655 PolarHBondContact OG-NE1 3.48Å; F643-W655 HydrophobicContact CB-CB 3.9Å; F643-W655 HydrophobicContact CB-CD2 3.79Å; F643-W655 HydrophobicContact CB-CG 3.37Å; F643-W655 AromaticContact CD1-CD2 3.61Å; F643-W655 HydrophobicContact CD1-CD2 3.61Å; F643-W655 AromaticContact CD1-CE2 3.82Å; F643-W655 AromaticContact CD1-CE3 3.71Å; F643-W655 HydrophobicContact CD1-CE3 3.71Å; F643-W655 HydrophobicContact CD1-CG 4.13Å; F643-W655 HydrophobicContact CD1-CH2 4.25Å; F643-W655 HydrophobicContact CD1-CZ2 4.16Å; F643-W655 HydrophobicContact CD1-CZ3 4.03Å; F643-W655 HydrophobicContact CD2-CB 4.01Å; F643-W655 HydrophobicContact CD2-CD2 4.19Å; F643-W655 HydrophobicContact CD2-CE3 4.26Å; F643-W655 HydrophobicContact CD2-CG 4.07Å; F643-W655 HydrophobicContact CE1-CD2 4.24Å; F643-W655 AromaticContact CE1-CE3 3.85Å; F643-W655 HydrophobicContact CE1-CE3 3.85Å; F643-W655 HydrophobicContact CE1-CH2 4.34Å; F643-W655 AromaticContact CE1-CZ3 3.91Å; F643-W655 HydrophobicContact CE1-CZ3 3.91Å; F643-W655 HydrophobicContact CE2-CE3 4.41Å; F643-W655 HydrophobicContact CG-CB 4.03Å; F643-W655 AromaticContact CG-CD2 3.58Å; F643-W655 HydrophobicContact CG-CD2 3.58Å; F643-W655 AromaticContact CG-CE3 3.93Å; F643-W655 HydrophobicContact CG-CE3 3.93Å; F643-W655 AromaticContact CG-CG 3.6Å; F643-W655 HydrophobicContact CG-CG 3.6Å; F643-W655 HydrophobicContact CZ-CE3 4.21Å; F643-W655 HydrophobicContact CZ-CZ3 4.48Å; E645-W655 PolarHBondContact OE2-NE1 2.97Å; F650-W655 HydrophobicContact CB-CB 3.89Å; C651-W655 WeakPolarHBondContact O-CB 3.46Å; C651-W655 PolarHBondContact O-N 3.05Å; W655-A657 VanDerWaalsContact C-N 3.3Å; W655-A657 PolarHBondContact O-N 2.74Å; W655-L658 PolarHBondContact O-N 3.09Å; W655-F659 HydrophobicContact CB-CD2 4.29Å; W655-F659 AromaticContact CD1-CD2 3.24Å; W655-F659 AromaticContact CD1-CE2 3.83Å; W655-F659 AromaticContact CG-CD2 3.81Å; W655-F659 HydrophobicContact CG-CD2 3.81Å; W655-F659 AromaticContact NE1-CD2 3.65Å; W655-F659 PolarHBondContact O-N 3.4Å; W655-T660 HydrophobicContact CE3-CG2 4.09Å; W655-T660 HydrophobicContact CH2-CG2 4.12Å; W655-T660 HydrophobicContact CZ3-CG2 3.58Å
656N78.1Confident82.1Confident46 Ų4662 Ų6225%0.24634%0.338CS..Hα-helixtrans-60.7-39.5170.5-71.8-22.5000111.6E652 L658 T660 K662E652-N656 WeakPolarHBondContact O-CB 3.29Å; E652-N656 PolarHBondContact O-N 3.35Å; E652-N656 PolarHBondContact O-ND2 3.08Å; N656-L658 PolarHBondContact O-N 3.2Å; N656-T660 HydrophobicContact CB-CG2 4.39Å; N656-T660 PolarHBondContact O-OG1 2.58Å; N656-T660 WeakPolarHBondContact OD1-CG2 3.43Å; N656-K662 WeakPolarHBondContact O-CE 3.33Å
657A80.1Confident82.2Confident50 Ų5060.7 Ų60.741%0.41333%0.332SS..Hα-helixtrans-66.2-36.5179.600000113.5K653 D654 W655 K662K653-A657 WeakPolarHBondContact O-CB 3.25Å; K653-A657 PolarHBondContact O-N 2.97Å; D654-A657 PolarHBondContact O-N 3.11Å; W655-A657 VanDerWaalsContact C-N 3.3Å; W655-A657 PolarHBondContact O-N 2.74Å; A657-K662 PolarHBondContact O-NZ 3.27Å
658L81.1Confident82.2Confident83 Ų8364.8 Ų64.844%0.43534%0.335SS..Hα-helixtrans-100.7-34.1-170-64.9170.2000114.5H632 F650 D654 W655 N656H632-L658 HydrophobicContact CB-CD1 4.09Å; F650-L658 HydrophobicContact CD1-CD1 4.19Å; F650-L658 HydrophobicContact CE1-CD1 4.06Å; D654-L658 HydrophobicContact CB-CD1 4.45Å; D654-L658 VanDerWaalsContact O-CB 3.29Å; D654-L658 WeakPolarHBondContact O-CB 3.48Å; D654-L658 WeakPolarHBondContact O-CG 3.39Å; D654-L658 PolarHBondContact O-N 3.34Å; W655-L658 PolarHBondContact O-N 3.09Å; N656-L658 PolarHBondContact O-N 3.2Å
659F79.5Confident81.9Confident85 Ų8561.8 Ų61.837%0.37333%0.325SS..Hα-helixtrans-118.6-10.3-168.3-52.6-72.2000114.9E645 F650 W655E645-F659 HydrophobicContact CB-CE1 4.38Å; E645-F659 HydrophobicContact CB-CE2 4.1Å; E645-F659 HydrophobicContact CB-CZ 4.02Å; E645-F659 HydrophobicContact CG-CD1 3.96Å; E645-F659 HydrophobicContact CG-CD2 4.4Å; E645-F659 HydrophobicContact CG-CE1 3.79Å; E645-F659 HydrophobicContact CG-CE2 4.26Å; E645-F659 HydrophobicContact CG-CG 4.27Å; E645-F659 HydrophobicContact CG-CZ 3.95Å; F650-F659 AromaticContact CD1-CE2 3.96Å; F650-F659 HydrophobicContact CD1-CE2 3.96Å; F650-F659 AromaticContact CD2-CE2 3.83Å; F650-F659 HydrophobicContact CD2-CE2 3.83Å; F650-F659 HydrophobicContact CD2-CZ 4.28Å; F650-F659 HydrophobicContact CE1-CE2 4Å; F650-F659 HydrophobicContact CE1-CZ 4.09Å; F650-F659 AromaticContact CE2-CE2 3.87Å; F650-F659 HydrophobicContact CE2-CE2 3.87Å; F650-F659 AromaticContact CE2-CZ 3.84Å; F650-F659 HydrophobicContact CE2-CZ 3.84Å; F650-F659 AromaticContact CG-CE2 3.88Å; F650-F659 HydrophobicContact CG-CE2 3.88Å; F650-F659 AromaticContact CZ-CE2 3.96Å; F650-F659 HydrophobicContact CZ-CE2 3.96Å; F650-F659 AromaticContact CZ-CZ 3.73Å; F650-F659 HydrophobicContact CZ-CZ 3.73Å; W655-F659 HydrophobicContact CB-CD2 4.29Å; W655-F659 AromaticContact CD1-CD2 3.24Å; W655-F659 AromaticContact CD1-CE2 3.83Å; W655-F659 AromaticContact CG-CD2 3.81Å; W655-F659 HydrophobicContact CG-CD2 3.81Å; W655-F659 AromaticContact NE1-CD2 3.65Å; W655-F659 PolarHBondContact O-N 3.4Å
660T75.6Confident81.6Confident27 Ų2762 Ų6217%0.16633%0.325CS..SBendtrans-89.3136.3173.569.60000112.4W655 N656 K662 P669W655-T660 HydrophobicContact CE3-CG2 4.09Å; W655-T660 HydrophobicContact CH2-CG2 4.12Å; W655-T660 HydrophobicContact CZ3-CG2 3.58Å; N656-T660 HydrophobicContact CB-CG2 4.39Å; N656-T660 PolarHBondContact O-OG1 2.58Å; N656-T660 WeakPolarHBondContact OD1-CG2 3.43Å; T660-K662 PolarHBondContact O-N 3.37Å; T660-P669 HydrophobicContact CG2-CB 4.41Å
661T77.9Confident81.3Confident77 Ų7768 Ų6847%0.47235%0.353SS..PPolyproline II helixtrans-67.7123.9167.6-540000109I670 A683T661-I670 HydrophobicContact CG2-CD1 4.28Å; T661-I670 PolarHBondContact O-N 3.49Å; T661-A683 HydrophobicContact CG2-CB 3.31Å
662K80.4Confident80.6Confident79 Ų7971 Ų7134%0.34338%0.38SS..BIsolated β-bridgetrans-102.2138.5-179.5-65.5166.2-164.6155.40110.8N656 A657 T660 S664 F668N656-K662 WeakPolarHBondContact O-CE 3.33Å; A657-K662 PolarHBondContact O-NZ 3.27Å; T660-K662 PolarHBondContact O-N 3.37Å; K662-S664 PolarHBondContact O-N 3.23Å; K662-F668 WeakPolarHBondContact CA-O 3.49Å
663C85.5Confident80.3Confident0 Ų069.5 Ų69.50%039%0.394CS..PPolyproline II helixtrans-65.2117173.5170.60000110.2A665 C666 Q667 F668 I670 A683 H685 C688C663-A665 PolarHBondContact O-N 2.9Å; C663-A665 VanDerWaalsContact O-N 3.08Å; C663-C666 VanDerWaalsContact CB-SG 3.52Å; C663-C666 PolarHBondContact O-N 3.49Å; C663-C666 PolarHBondContact SG-SG 2.97Å; C663-Q667 WeakPolarHBondContact O-CA 3.28Å; C663-Q667 PolarHBondContact O-N 2.89Å; C663-F668 PolarHBondContact N-O 2.79Å; C663-I670 HydrophobicContact CB-CD1 4.17Å; C663-I670 HydrophobicContact CB-CG1 4.05Å; C663-A683 CarbonylContact C-O 3.58Å; C663-A683 VanDerWaalsContact CA-O 3.28Å; C663-A683 WeakPolarHBondContact CA-O 3.47Å; C663-H685 WeakPolarHBondContact CB-ND1 3.21Å; C663-H685 PolarHBondContact SG-N 3Å; C663-H685 PolarHBondContact SG-ND1 3.04Å; C663-H685 VanDerWaalsContact SG-ND1 3.44Å; C663-C688 VanDerWaalsContact SG-CB 3.53Å
664S84Confident80.2Confident39 Ų3964.1 Ų64.127%0.27337%0.374SS..THydrogen-bonded Turntrans-67.8-12.3-174.4-54.40000114.5K662 Q667 N682 A683K662-S664 PolarHBondContact O-N 3.23Å; S664-Q667 PolarHBondContact O-NE2 3.33Å; S664-N682 WeakPolarHBondContact OG-CB 3.41Å; S664-A683 PolarHBondContact N-O 2.8Å; S664-A683 PolarHBondContact OG-O 3.2Å
665A81.5Confident80.1Confident60 Ų6071 Ų7150%0.49640%0.398SS..THydrogen-bonded Turntrans-90.3-35.8175.200000114.1C663 Y684 C688C663-A665 PolarHBondContact O-N 2.9Å; C663-A665 VanDerWaalsContact O-N 3.08Å; A665-Y684 HydrophobicContact CB-CD1 3.71Å; A665-Y684 HydrophobicContact CB-CE1 4.06Å; A665-C688 HydrophobicContact CB-CB 4.02Å
666C86.4Confident80.3Confident43 Ų4374.1 Ų74.129%0.29141%0.41SS..THydrogen-bonded Turntrans-115.9-7.6-177.971.50000114.4C663 F668 H685C663-C666 VanDerWaalsContact CB-SG 3.52Å; C663-C666 PolarHBondContact O-N 3.49Å; C663-C666 PolarHBondContact SG-SG 2.97Å; C666-F668 HydrophobicContact CB-CD2 4.04Å; C666-F668 WeakPolarHBondContact O-CD2 3.34Å; C666-F668 PolarHBondContact O-N 3.37Å; C666-F668 VanDerWaalsContact O-N 3.13Å; C666-H685 PolarHBondContact SG-CE1 3.46Å; C666-H685 PolarHBondContact SG-ND1 2.66Å; C666-H685 VanDerWaalsContact SG-ND1 3.38Å
667Q82.7Confident80.7Confident129 Ų12973.2 Ų73.260%0.60341%0.406SS*.  trans61.85.3-178.1-56.9-63.9-16.700116.4C663 S664C663-Q667 WeakPolarHBondContact O-CA 3.28Å; C663-Q667 PolarHBondContact O-N 2.89Å; S664-Q667 PolarHBondContact O-NE2 3.33Å
668F79Confident81Confident141 Ų14178 Ų7862%0.61842%0.42SS*.  trans-76.7148.1171.2-71.1-86.5000111.6K662 C663 C666 H685K662-F668 WeakPolarHBondContact CA-O 3.49Å; C663-F668 PolarHBondContact N-O 2.79Å; C666-F668 HydrophobicContact CB-CD2 4.04Å; C666-F668 WeakPolarHBondContact O-CD2 3.34Å; C666-F668 PolarHBondContact O-N 3.37Å; C666-F668 VanDerWaalsContact O-N 3.13Å; F668-H685 VanDerWaalsContact C-CE1 3.47Å; F668-H685 WeakPolarHBondContact CB-CE1 3.46Å; F668-H685 PolarHBondContact O-CE1 3.25Å
669P77Confident80.9Confident35 Ų3574.2 Ų74.223%0.22740%0.401CS..BIsolated β-bridgetrans-52.2145.8167.5-2636.1000112.1T660 H685T660-P669 HydrophobicContact CG2-CB 4.41Å; P669-H685 PolarHBondContact O-CE1 3.46Å; P669-H685 PolarHBondContact O-NE2 2.91Å
670I80.6Confident80.5Confident21 Ų2177.1 Ų77.111%0.10842%0.42CS..  trans-94.1112.6167.6-64.7165.3000106.2T661 C663 D674 W676 A683 H685T661-I670 HydrophobicContact CG2-CD1 4.28Å; T661-I670 PolarHBondContact O-N 3.49Å; C663-I670 HydrophobicContact CB-CD1 4.17Å; C663-I670 HydrophobicContact CB-CG1 4.05Å; I670-D674 HydrophobicContact CG2-CB 3.98Å; I670-W676 HydrophobicContact CD1-CB 4.07Å; I670-W676 HydrophobicContact CD1-CD2 4.45Å; I670-W676 HydrophobicContact CD1-CE3 4.14Å; I670-W676 HydrophobicContact CD1-CG 4.47Å; I670-W676 HydrophobicContact CG2-CB 3.76Å; I670-W676 HydrophobicContact CG2-CD2 4.34Å; I670-W676 HydrophobicContact CG2-CG 3.77Å; I670-A683 HydrophobicContact CD1-CB 3.5Å; I670-A683 VanDerWaalsContact CD1-CB 3.5Å; I670-H685 WeakPolarHBondContact CA-NE2 3.48Å
671E77.3Confident80.5Confident143 Ų14379.4 Ų79.467%0.66845%0.449SS*.  trans-82.6158.6-175.2-65.8-173.2-173.600111.9G673 D674E671-G673 PolarHBondContact O-N 2.87Å; E671-D674 PolarHBondContact N-OD2 3.04Å; E671-D674 PolarHBondContact O-N 3.43Å
672A70.3Confident80.7Confident84 Ų8479.3 Ų79.369%0.69445%0.445SS*.THydrogen-bonded Turntrans-68.192.2176.500000110.8
673G75.9Confident81Confident79 Ų7975.9 Ų75.981%0.81443%0.432SS*.THydrogen-bonded Turntrans139.1-19.7-174.200000113.1E671E671-G673 PolarHBondContact O-N 2.87Å
674D82.3Confident81.1Confident64 Ų6476.4 Ų76.434%0.34243%0.434SS..  trans-67.3139.1175.3-78.4-28.5000111.5I670 E671 H685I670-D674 HydrophobicContact CG2-CB 3.98Å; E671-D674 PolarHBondContact N-OD2 3.04Å; E671-D674 PolarHBondContact O-N 3.43Å; D674-H685 IonicContact OD2-CD2 2.73Å; D674-H685 IonicContact OD2-NE2 3.98Å; D674-H685 PolarHBondContact OD2-NE2 3.5Å
675R84.7Confident81.2Confident165 Ų16576.1 Ų76.162%0.62343%0.428SS*.  trans-74.6127.8164.3-75.7179.861.7168.6-4.2109S686 E699R675-S686 WeakPolarHBondContact CB-OG 3.41Å; R675-S686 PolarHBondContact O-N 3.28Å; R675-S686 PolarHBondContact O-OG 2.98Å; R675-E699 IonicContact CZ-OE1 3.15Å; R675-E699 IonicContact CZ-OE2 3.54Å; R675-E699 IonicContact NE-OE1 2.73Å; R675-E699 IonicContact NH2-OE1 2.71Å; R675-E699 PolarHBondContact NH2-OE1 2.98Å; R675-E699 IonicContact NH2-OE2 3.54Å; R675-E699 PolarHBondContact NH2-OE2 3.18Å; R675-E699 VanDerWaalsContact NH2-OE2 3.11Å
676W86.6Confident81.4Confident106 Ų10673.7 Ų73.740%0.40241%0.407SS..EExtended strand (participates in β ladder)trans-144.1162.5-178.872.3-73.6000110.7I670 E678 A683 Y684I670-W676 HydrophobicContact CD1-CB 4.07Å; I670-W676 HydrophobicContact CD1-CD2 4.45Å; I670-W676 HydrophobicContact CD1-CE3 4.14Å; I670-W676 HydrophobicContact CD1-CG 4.47Å; I670-W676 HydrophobicContact CG2-CB 3.76Å; I670-W676 HydrophobicContact CG2-CD2 4.34Å; I670-W676 HydrophobicContact CG2-CG 3.77Å; W676-E678 HydrophobicContact CE3-CG 4.02Å; W676-E678 HydrophobicContact CH2-CG 3.6Å; W676-E678 VanDerWaalsContact CH2-OE1 3.27Å; W676-E678 WeakPolarHBondContact CH2-OE1 3.48Å; W676-E678 HydrophobicContact CZ3-CG 3.24Å; W676-A683 HydrophobicContact CE3-CB 3.59Å; W676-A683 HydrophobicContact CZ3-CB 3.47Å; W676-A683 VanDerWaalsContact CZ3-CB 3.47Å; W676-Y684 CarbonylContact C-O 3.56Å; W676-Y684 WeakPolarHBondContact CA-O 3.24Å; W676-Y684 VanDerWaalsContact CB-O 3.24Å; W676-Y684 WeakPolarHBondContact CB-O 3.45Å
677V86.2Confident81.4Confident28 Ų2877.6 Ų77.617%0.1743%0.425CS..EExtended strand (participates in β ladder)trans-131.5142.6179.3-62.10000109.8Y684 F689 E699V677-Y684 PolarHBondContact N-O 2.89Å; V677-Y684 PolarHBondContact O-N 3.29Å; V677-F689 HydrophobicContact CG2-CB 3.48Å; V677-F689 VanDerWaalsContact CG2-CB 3.48Å; V677-F689 HydrophobicContact CG2-CD1 3.75Å; V677-F689 HydrophobicContact CG2-CD2 3.97Å; V677-F689 HydrophobicContact CG2-CE1 4.48Å; V677-F689 HydrophobicContact CG2-CG 3.45Å; V677-F689 VanDerWaalsContact CG2-CG 3.45Å; V677-E699 HydrophobicContact CG1-CG 4.17Å
678E86.1Confident81.7Confident149 Ų14973.2 Ų73.270%0.69641%0.409SS*.EExtended strand (participates in β ladder)trans-94.1127.6169.5-71.4-173.4150.100109.9W676 N682W676-E678 HydrophobicContact CE3-CG 4.02Å; W676-E678 HydrophobicContact CH2-CG 3.6Å; W676-E678 VanDerWaalsContact CH2-OE1 3.27Å; W676-E678 WeakPolarHBondContact CH2-OE1 3.48Å; W676-E678 HydrophobicContact CZ3-CG 3.24Å; E678-N682 WeakPolarHBondContact CA-O 3.46Å
679A78.5Confident82.1Confident5 Ų566.9 Ų66.94%0.04138%0.381CS..EExtended strand (participates in β ladder)trans-135.1118.2171.200000109.4G681 N682 Y684 F689 F703A679-G681 VanDerWaalsContact C-N 3.27Å; A679-G681 PolarHBondContact O-N 3.19Å; A679-N682 PolarHBondContact N-O 2.87Å; A679-N682 WeakPolarHBondContact O-CB 3.34Å; A679-N682 PolarHBondContact O-N 3.18Å; A679-Y684 HydrophobicContact CB-CD2 4.27Å; A679-Y684 HydrophobicContact CB-CE2 3.98Å; A679-F689 HydrophobicContact CB-CE2 3.62Å; A679-F689 HydrophobicContact CB-CZ 3.94Å; A679-F703 HydrophobicContact CB-CE2 4.1Å; A679-F703 HydrophobicContact CB-CZ 3.89Å
680L71.7Confident82.7Confident146 Ų14666.7 Ų66.776%0.76438%0.378SS*.THydrogen-bonded Turntrans51.736.3-177.2-62.2-169.6000115.4N682 L705L680-N682 PolarHBondContact O-N 2.68Å; L680-L705 HydrophobicContact CD1-CD1 3.45Å; L680-L705 VanDerWaalsContact CD1-CD1 3.45Å; L680-L705 HydrophobicContact CD1-CD2 4.28Å; L680-L705 HydrophobicContact CD1-CG 4.34Å; L680-L705 HydrophobicContact CG-CD1 3.78Å
681G76.4Confident83.1Confident75 Ų7565.7 Ų65.777%0.77337%0.373SS*.THydrogen-bonded Turntrans79.9-0.9-179.300000114.6A679A679-G681 VanDerWaalsContact C-N 3.27Å; A679-G681 PolarHBondContact O-N 3.19Å
682N82.5Confident83.4Confident74 Ų7461.7 Ų61.740%0.39636%0.358SS..EExtended strand (participates in β ladder)trans-94.3142.5167.1-75.2-17.7000110.2S664 E678 A679 L680 Y684S664-N682 WeakPolarHBondContact OG-CB 3.41Å; E678-N682 WeakPolarHBondContact CA-O 3.46Å; A679-N682 PolarHBondContact N-O 2.87Å; A679-N682 WeakPolarHBondContact O-CB 3.34Å; A679-N682 PolarHBondContact O-N 3.18Å; L680-N682 PolarHBondContact O-N 2.68Å; N682-Y684 HydrophobicContact CB-CD2 4.39Å; N682-Y684 HydrophobicContact CB-CE2 3.49Å; N682-Y684 VanDerWaalsContact CB-CE2 3.49Å; N682-Y684 PolarHBondContact ND2-OH 3.39Å
683A86.5Confident84.2Confident8 Ų862.8 Ų62.87%0.06635%0.351CS..EExtended strand (participates in β ladder)trans-95.6143175.200000110.5T661 C663 S664 I670 W676T661-A683 HydrophobicContact CG2-CB 3.31Å; C663-A683 CarbonylContact C-O 3.58Å; C663-A683 VanDerWaalsContact CA-O 3.28Å; C663-A683 WeakPolarHBondContact CA-O 3.47Å; S664-A683 PolarHBondContact N-O 2.8Å; S664-A683 PolarHBondContact OG-O 3.2Å; I670-A683 HydrophobicContact CD1-CB 3.5Å; I670-A683 VanDerWaalsContact CD1-CB 3.5Å; W676-A683 HydrophobicContact CE3-CB 3.59Å; W676-A683 HydrophobicContact CZ3-CB 3.47Å; W676-A683 VanDerWaalsContact CZ3-CB 3.47Å
684Y86.9Confident84.9Confident11 Ų1161.6 Ų61.64%0.04333%0.33CS..EExtended strand (participates in β ladder)trans-140.6139.4176.1-58.1-97.6000109.8A665 W676 V677 A679 N682 F689A665-Y684 HydrophobicContact CB-CD1 3.71Å; A665-Y684 HydrophobicContact CB-CE1 4.06Å; W676-Y684 CarbonylContact C-O 3.56Å; W676-Y684 WeakPolarHBondContact CA-O 3.24Å; W676-Y684 VanDerWaalsContact CB-O 3.24Å; W676-Y684 WeakPolarHBondContact CB-O 3.45Å; V677-Y684 PolarHBondContact N-O 2.89Å; V677-Y684 PolarHBondContact O-N 3.29Å; A679-Y684 HydrophobicContact CB-CD2 4.27Å; A679-Y684 HydrophobicContact CB-CE2 3.98Å; N682-Y684 HydrophobicContact CB-CD2 4.39Å; N682-Y684 HydrophobicContact CB-CE2 3.49Å; N682-Y684 VanDerWaalsContact CB-CE2 3.49Å; N682-Y684 PolarHBondContact ND2-OH 3.39Å; Y684-F689 HydrophobicContact CD1-CD2 4.35Å; Y684-F689 AromaticContact CD2-CD2 3.93Å; Y684-F689 HydrophobicContact CD2-CD2 3.93Å; Y684-F689 HydrophobicContact CD2-CE2 4.36Å; Y684-F689 HydrophobicContact CE2-CD2 4.42Å; Y684-F689 AromaticContact CG-CD2 3.9Å; Y684-F689 HydrophobicContact CG-CD2 3.9Å
685H86.9Confident85Confident33 Ų3364.1 Ų64.115%0.15334%0.34CS..EExtended strand (participates in β ladder)trans-57.2147164.4-58.7108.9000109.8C663 C666 F668 P669 I670 D674 N687 C688 F689C663-H685 WeakPolarHBondContact CB-ND1 3.21Å; C663-H685 PolarHBondContact SG-N 3Å; C663-H685 PolarHBondContact SG-ND1 3.04Å; C663-H685 VanDerWaalsContact SG-ND1 3.44Å; C666-H685 PolarHBondContact SG-CE1 3.46Å; C666-H685 PolarHBondContact SG-ND1 2.66Å; C666-H685 VanDerWaalsContact SG-ND1 3.38Å; F668-H685 VanDerWaalsContact C-CE1 3.47Å; F668-H685 WeakPolarHBondContact CB-CE1 3.46Å; F668-H685 PolarHBondContact O-CE1 3.25Å; P669-H685 PolarHBondContact O-CE1 3.46Å; P669-H685 PolarHBondContact O-NE2 2.91Å; I670-H685 WeakPolarHBondContact CA-NE2 3.48Å; D674-H685 IonicContact OD2-CD2 2.73Å; D674-H685 IonicContact OD2-NE2 3.98Å; D674-H685 PolarHBondContact OD2-NE2 3.5Å; H685-N687 PolarHBondContact O-N 3.09Å; H685-N687 VanDerWaalsContact O-N 3.11Å; H685-C688 HydrophobicContact CB-CB 4Å; H685-C688 CarbonylContact O-C 3.48Å; H685-C688 WeakPolarHBondContact O-CA 3.46Å; H685-C688 PolarHBondContact O-N 3.18Å; H685-F689 PolarHBondContact O-N 3.18Å
686S85.8Confident84.9Confident8 Ų865.3 Ų65.36%0.05634%0.344CS..THydrogen-bonded Turntrans-52.1-38.2178.157.60000112.4R675 C688 S697R675-S686 WeakPolarHBondContact CB-OG 3.41Å; R675-S686 PolarHBondContact O-N 3.28Å; R675-S686 PolarHBondContact O-OG 2.98Å; S686-C688 VanDerWaalsContact C-N 3.35Å; S686-S697 PolarHBondContact O-OG 2.99Å
687N86.2Confident84.8Confident126 Ų12662.5 Ų62.567%0.67434%0.341SS*.THydrogen-bonded Turntrans-83.7-9.5-178.6-58.1-1.7000113.3H685 N690H685-N687 PolarHBondContact O-N 3.09Å; H685-N687 VanDerWaalsContact O-N 3.11Å; N687-N690 PolarHBondContact O-ND2 2.89Å; N687-N690 PolarHBondContact O-OD1 3Å
688C87.3Confident84.7Confident37 Ų3761.4 Ų61.425%0.2533%0.334CS..THydrogen-bonded Turntrans-103-13.8176-650000112.6C663 A665 H685 S686 N690C663-C688 VanDerWaalsContact SG-CB 3.53Å; A665-C688 HydrophobicContact CB-CB 4.02Å; H685-C688 HydrophobicContact CB-CB 4Å; H685-C688 CarbonylContact O-C 3.48Å; H685-C688 WeakPolarHBondContact O-CA 3.46Å; H685-C688 PolarHBondContact O-N 3.18Å; S686-C688 VanDerWaalsContact C-N 3.35Å; C688-N690 PolarHBondContact O-N 3.19Å
689F88.6Confident84.5Confident8 Ų857.4 Ų57.44%0.03532%0.315CS..  trans-80.170.1174.3-168-116.2000110.9V677 A679 Y684 H685 L698 F703 P710V677-F689 HydrophobicContact CG2-CB 3.48Å; V677-F689 VanDerWaalsContact CG2-CB 3.48Å; V677-F689 HydrophobicContact CG2-CD1 3.75Å; V677-F689 HydrophobicContact CG2-CD2 3.97Å; V677-F689 HydrophobicContact CG2-CE1 4.48Å; V677-F689 HydrophobicContact CG2-CG 3.45Å; V677-F689 VanDerWaalsContact CG2-CG 3.45Å; A679-F689 HydrophobicContact CB-CE2 3.62Å; A679-F689 HydrophobicContact CB-CZ 3.94Å; Y684-F689 HydrophobicContact CD1-CD2 4.35Å; Y684-F689 AromaticContact CD2-CD2 3.93Å; Y684-F689 HydrophobicContact CD2-CD2 3.93Å; Y684-F689 HydrophobicContact CD2-CE2 4.36Å; Y684-F689 HydrophobicContact CE2-CD2 4.42Å; Y684-F689 AromaticContact CG-CD2 3.9Å; Y684-F689 HydrophobicContact CG-CD2 3.9Å; H685-F689 PolarHBondContact O-N 3.18Å; F689-L698 HydrophobicContact CD1-CB 3.54Å; F689-L698 HydrophobicContact CE1-CB 3.43Å; F689-L698 VanDerWaalsContact CE1-CB 3.43Å; F689-L698 HydrophobicContact CG-CB 4.42Å; F689-L698 HydrophobicContact CZ-CB 4.25Å; F689-L698 WeakPolarHBondContact O-CB 3.39Å; F689-L698 PolarHBondContact O-N 3.3Å; F689-F703 AromaticContact CE1-CD1 3.95Å; F689-F703 HydrophobicContact CE1-CD1 3.95Å; F689-F703 HydrophobicContact CE1-CE1 4.16Å; F689-F703 HydrophobicContact CE1-CG 4.21Å; F689-F703 HydrophobicContact CE2-CD2 4.48Å; F689-F703 HydrophobicContact CE2-CE2 4.35Å; F689-F703 HydrophobicContact CZ-CB 4.5Å; F689-F703 AromaticContact CZ-CD1 3.74Å; F689-F703 HydrophobicContact CZ-CD1 3.74Å; F689-F703 AromaticContact CZ-CD2 3.73Å; F689-F703 HydrophobicContact CZ-CD2 3.73Å; F689-F703 AromaticContact CZ-CE1 3.77Å; F689-F703 HydrophobicContact CZ-CE1 3.77Å; F689-F703 AromaticContact CZ-CE2 3.72Å; F689-F703 HydrophobicContact CZ-CE2 3.72Å; F689-F703 AromaticContact CZ-CG 3.73Å; F689-F703 HydrophobicContact CZ-CG 3.73Å; F689-F703 AromaticContact CZ-CZ 3.76Å; F689-F703 HydrophobicContact CZ-CZ 3.76Å; F689-P710 HydrophobicContact CD2-CG 4.33Å; F689-P710 HydrophobicContact CE2-CB 3.88Å; F689-P710 HydrophobicContact CE2-CG 4.14Å; F689-P710 HydrophobicContact CZ-CB 4.33Å
690N89Confident84.5Confident31 Ų3161 Ų6117%0.16635%0.353CS..BIsolated β-bridgetrans-116.2152-174.2-57.9-26.6000111.3N687 C688 T692 R696 S697N687-N690 PolarHBondContact O-ND2 2.89Å; N687-N690 PolarHBondContact O-OD1 3Å; C688-N690 PolarHBondContact O-N 3.19Å; N690-T692 PolarHBondContact O-N 3.16Å; N690-R696 WeakPolarHBondContact CA-O 3.37Å; N690-S697 VanDerWaalsContact OD1-CA 3.22Å; N690-S697 WeakPolarHBondContact OD1-CA 3.47Å
691C88.8Confident84.9Confident0 Ų060.3 Ų60.30%035%0.346CS..  trans-60.2123.1171.3174.30000110.6I693 C694 Q695 R696 L698 P710 C712C691-I693 PolarHBondContact O-N 3.42Å; C691-C694 PolarHBondContact O-N 3.02Å; C691-C694 VanDerWaalsContact SG-SG 3.65Å; C691-Q695 VanDerWaalsContact O-CA 3.28Å; C691-Q695 WeakPolarHBondContact O-CA 3.42Å; C691-Q695 PolarHBondContact O-N 2.72Å; C691-R696 PolarHBondContact N-O 3.11Å; C691-L698 HydrophobicContact CB-CD1 4.28Å; C691-L698 HydrophobicContact CB-CD2 4.26Å; C691-L698 HydrophobicContact CB-CG 4.39Å; C691-P710 WeakPolarHBondContact CA-O 3.18Å; C691-C712 HydrophobicContact CB-CB 3.98Å; C691-C712 PolarHBondContact SG-N 3Å
692T85.2Confident85.1Confident58 Ų5862.8 Ų62.836%0.35634%0.341SS..THydrogen-bonded Turntrans-56.4-31.4-176.1-500000113.9N690 Q695 P710N690-T692 PolarHBondContact O-N 3.16Å; T692-Q695 PolarHBondContact O-NE2 3.33Å; T692-P710 PolarHBondContact N-O 2.92Å; T692-P710 PolarHBondContact OG1-O 2.69Å
693I85.5Confident85.3Confident107 Ų10762.7 Ų62.755%0.54934%0.337SS..THydrogen-bonded Turntrans-79.8-57.5177.1-55.5-167.8000112.9C691 Y711 H715C691-I693 PolarHBondContact O-N 3.42Å; I693-Y711 HydrophobicContact CD1-CD1 4.15Å; I693-Y711 HydrophobicContact CD1-CE1 3.97Å; I693-Y711 HydrophobicContact CG1-CD1 3.99Å; I693-Y711 HydrophobicContact CG1-CE1 3.79Å; I693-H715 HydrophobicContact CB-CB 4.29Å; I693-H715 HydrophobicContact CD1-CB 4.01Å; I693-H715 HydrophobicContact CG1-CB 4.34Å
694C90.3Very high85.3Confident55 Ų5567.3 Ų67.337%0.37235%0.354SS..THydrogen-bonded Turntrans-102.83.2-171.3670000116C691 R696 H715C691-C694 PolarHBondContact O-N 3.02Å; C691-C694 VanDerWaalsContact SG-SG 3.65Å; C694-R696 PolarHBondContact O-N 3.33Å; C694-H715 VanDerWaalsContact CB-CE1 3.45Å; C694-H715 WeakPolarHBondContact CB-CE1 3.3Å; C694-H715 VanDerWaalsContact SG-CE1 3.53Å; C694-H715 PolarHBondContact SG-ND1 2.82Å; C694-H715 VanDerWaalsContact SG-ND1 3.43Å
695Q84.3Confident84.9Confident117 Ų11770 Ų7055%0.54737%0.369SS..  trans54.314.2178.7-60.7-63.5-21.600115.8C691 T692C691-Q695 VanDerWaalsContact O-CA 3.28Å; C691-Q695 WeakPolarHBondContact O-CA 3.42Å; C691-Q695 PolarHBondContact O-N 2.72Å; T692-Q695 PolarHBondContact O-NE2 3.33Å
696R83.8Confident84.5Confident189 Ų18974.3 Ų74.371%0.71339%0.387SS*.  trans-72.1132.1171.9-170.5177.2-64.1-174.20.4109.4N690 C691 C694N690-R696 WeakPolarHBondContact CA-O 3.37Å; C691-R696 PolarHBondContact N-O 3.11Å; C694-R696 PolarHBondContact O-N 3.33Å
697S84.8Confident84Confident48 Ų4877.8 Ų77.834%0.33642%0.424SS..BIsolated β-bridgetrans-57138.2173.6-1780000111.2S686 N690 E699S686-S697 PolarHBondContact O-OG 2.99Å; N690-S697 VanDerWaalsContact OD1-CA 3.22Å; N690-S697 WeakPolarHBondContact OD1-CA 3.47Å; S697-E699 WeakPolarHBondContact OG-CB 3.44Å; S697-E699 PolarHBondContact OG-N 2.96Å
698L84.6Confident83.6Confident4 Ų474.2 Ų74.22%0.02142%0.417CS..  trans-103.74.4178.5-61.8171.1000111.3F689 C691 G700 Q701 F703 P710 C712F689-L698 HydrophobicContact CD1-CB 3.54Å; F689-L698 HydrophobicContact CE1-CB 3.43Å; F689-L698 VanDerWaalsContact CE1-CB 3.43Å; F689-L698 HydrophobicContact CG-CB 4.42Å; F689-L698 HydrophobicContact CZ-CB 4.25Å; F689-L698 WeakPolarHBondContact O-CB 3.39Å; F689-L698 PolarHBondContact O-N 3.3Å; C691-L698 HydrophobicContact CB-CD1 4.28Å; C691-L698 HydrophobicContact CB-CD2 4.26Å; C691-L698 HydrophobicContact CB-CG 4.39Å; L698-G700 PolarHBondContact O-N 3.37Å; L698-Q701 PolarHBondContact O-N 3.41Å; L698-F703 HydrophobicContact CB-CB 4.27Å; L698-F703 HydrophobicContact CD1-CB 3.9Å; L698-F703 HydrophobicContact CD2-CB 4.19Å; L698-F703 HydrophobicContact CG-CB 4.36Å; L698-P710 HydrophobicContact CD1-CB 3.71Å; L698-P710 HydrophobicContact CD1-CG 4.29Å; L698-C712 HydrophobicContact CD2-CB 3.56Å
699E80.7Confident83.2Confident66 Ų6677.4 Ų77.431%0.30843%0.428SS..THydrogen-bonded Turntrans-57.5120175.7-171.5179.8-155.600110R675 V677 S697 Q701R675-E699 IonicContact CZ-OE1 3.15Å; R675-E699 IonicContact CZ-OE2 3.54Å; R675-E699 IonicContact NE-OE1 2.73Å; R675-E699 IonicContact NH2-OE1 2.71Å; R675-E699 PolarHBondContact NH2-OE1 2.98Å; R675-E699 IonicContact NH2-OE2 3.54Å; R675-E699 PolarHBondContact NH2-OE2 3.18Å; R675-E699 VanDerWaalsContact NH2-OE2 3.11Å; V677-E699 HydrophobicContact CG1-CG 4.17Å; S697-E699 WeakPolarHBondContact OG-CB 3.44Å; S697-E699 PolarHBondContact OG-N 2.96Å; E699-Q701 PolarHBondContact O-N 3.45Å
700G79Confident83Confident81 Ų8177.4 Ų77.484%0.83543%0.429SS*.THydrogen-bonded Turntrans68.513.2-177.800000115.6L698L698-G700 PolarHBondContact O-N 3.37Å
701Q79Confident82.8Confident131 Ų13177.8 Ų77.861%0.61243%0.428SS*.SBendtrans-114.8154.7177.8-65.5-64.4-6000111.7L698 E699 F703L698-Q701 PolarHBondContact O-N 3.41Å; E699-Q701 PolarHBondContact O-N 3.45Å; Q701-F703 PolarHBondContact O-N 2.8Å
702N82.4Confident82.8Confident127 Ų12778.7 Ų78.768%0.67943%0.434SS*.  trans-64.5123.4168.9-69.853.4000110
703F86Confident83Confident72 Ų7283.4 Ų83.432%0.31645%0.45SS..EExtended strand (participates in β ladder)trans-122.3161.5176.368.3-81.6000111.1A679 F689 L698 Q701 L705 P710 Y711A679-F703 HydrophobicContact CB-CE2 4.1Å; A679-F703 HydrophobicContact CB-CZ 3.89Å; F689-F703 AromaticContact CE1-CD1 3.95Å; F689-F703 HydrophobicContact CE1-CD1 3.95Å; F689-F703 HydrophobicContact CE1-CE1 4.16Å; F689-F703 HydrophobicContact CE1-CG 4.21Å; F689-F703 HydrophobicContact CE2-CD2 4.48Å; F689-F703 HydrophobicContact CE2-CE2 4.35Å; F689-F703 HydrophobicContact CZ-CB 4.5Å; F689-F703 AromaticContact CZ-CD1 3.74Å; F689-F703 HydrophobicContact CZ-CD1 3.74Å; F689-F703 AromaticContact CZ-CD2 3.73Å; F689-F703 HydrophobicContact CZ-CD2 3.73Å; F689-F703 AromaticContact CZ-CE1 3.77Å; F689-F703 HydrophobicContact CZ-CE1 3.77Å; F689-F703 AromaticContact CZ-CE2 3.72Å; F689-F703 HydrophobicContact CZ-CE2 3.72Å; F689-F703 AromaticContact CZ-CG 3.73Å; F689-F703 HydrophobicContact CZ-CG 3.73Å; F689-F703 AromaticContact CZ-CZ 3.76Å; F689-F703 HydrophobicContact CZ-CZ 3.76Å; L698-F703 HydrophobicContact CB-CB 4.27Å; L698-F703 HydrophobicContact CD1-CB 3.9Å; L698-F703 HydrophobicContact CD2-CB 4.19Å; L698-F703 HydrophobicContact CG-CB 4.36Å; Q701-F703 PolarHBondContact O-N 2.8Å; F703-L705 HydrophobicContact CD2-CD1 4.06Å; F703-L705 HydrophobicContact CD2-CG 4.19Å; F703-L705 HydrophobicContact CE2-CD1 3.53Å; F703-L705 HydrophobicContact CE2-CG 4.06Å; F703-P710 HydrophobicContact CD2-CB 4.32Å; F703-Y711 CarbonylContact C-O 3.58Å; F703-Y711 VanDerWaalsContact CA-O 3.28Å; F703-Y711 WeakPolarHBondContact CA-O 3.35Å; F703-Y711 WeakPolarHBondContact CB-O 3.47Å
704Y86Confident83.1Confident104 Ų10482.3 Ų82.341%0.40846%0.457SS..EExtended strand (participates in β ladder)trans-128.6148.3-180-61.5-102.9000108.3P710 Y711 K713 A716Y704-P710 CarbonylContact O-C 3.6Å; Y704-Y711 PolarHBondContact N-O 3.43Å; Y704-Y711 PolarHBondContact O-N 2.75Å; Y704-K713 HydrophobicContact CE2-CB 3.84Å; Y704-K713 HydrophobicContact CE2-CG 3.98Å; Y704-A716 VanDerWaalsContact CB-CB 3.43Å; Y704-A716 HydrophobicContact CD1-CB 3.83Å; Y704-A716 HydrophobicContact CD2-CB 3.56Å; Y704-A716 HydrophobicContact CE1-CB 4.47Å; Y704-A716 HydrophobicContact CE2-CB 4.27Å; Y704-A716 HydrophobicContact CG-CB 3.32Å
705L79.5Confident82.8Confident68 Ų6882.8 Ų82.836%0.35645%0.453SS..EExtended strand (participates in β ladder)trans-114.6129.3-178.1-73.5131000110.8L680 F703 H709L680-L705 HydrophobicContact CD1-CD1 3.45Å; L680-L705 VanDerWaalsContact CD1-CD1 3.45Å; L680-L705 HydrophobicContact CD1-CD2 4.28Å; L680-L705 HydrophobicContact CD1-CG 4.34Å; L680-L705 HydrophobicContact CG-CD1 3.78Å; F703-L705 HydrophobicContact CD2-CD1 4.06Å; F703-L705 HydrophobicContact CD2-CG 4.19Å; F703-L705 HydrophobicContact CE2-CD1 3.53Å; F703-L705 HydrophobicContact CE2-CG 4.06Å; L705-H709 WeakPolarHBondContact CA-O 3.49Å
706K78.5Confident82.5Confident124 Ų12480.7 Ų80.754%0.53946%0.456SS..EExtended strand (participates in β ladder)trans-133.4118177.3-145.3170.9-167.9159.40107.3G708 H709 Y711 A716K706-G708 VanDerWaalsContact C-N 3.25Å; K706-G708 PolarHBondContact O-N 3.26Å; K706-H709 PolarHBondContact N-O 2.93Å; K706-H709 VanDerWaalsContact N-O 3.11Å; K706-H709 PolarHBondContact O-N 3.28Å; K706-H709 VanDerWaalsContact O-N 3.15Å; K706-Y711 HydrophobicContact CB-CD2 3.84Å; K706-Y711 HydrophobicContact CB-CE2 3.43Å; K706-Y711 VanDerWaalsContact CB-CE2 3.43Å; K706-Y711 WeakPolarHBondContact O-CE2 3.4Å; K706-A716 PolarHBondContact NZ-O 3.02Å
707G74.9Confident82.5Confident80 Ų8075.3 Ų75.383%0.82544%0.443SS*.THydrogen-bonded Turntrans58.830.4-177.100000115.2H709G707-H709 VanDerWaalsContact C-N 3.29Å; G707-H709 PolarHBondContact O-N 3.21Å
708G77.3Confident82.3Confident51 Ų5176.7 Ų76.753%0.52645%0.449SS..THydrogen-bonded Turntrans82.2-3.1-178.900000115.5K706K706-G708 VanDerWaalsContact C-N 3.25Å; K706-G708 PolarHBondContact O-N 3.26Å
709H79.6Confident82.2Confident104 Ų10480.7 Ų80.748%0.48147%0.472SS..EExtended strand (participates in β ladder)trans-99.4143.9176.7-64.9-61.5000111.8L705 K706 G707 Y711L705-H709 WeakPolarHBondContact CA-O 3.49Å; K706-H709 PolarHBondContact N-O 2.93Å; K706-H709 VanDerWaalsContact N-O 3.11Å; K706-H709 PolarHBondContact O-N 3.28Å; K706-H709 VanDerWaalsContact O-N 3.15Å; G707-H709 VanDerWaalsContact C-N 3.29Å; G707-H709 PolarHBondContact O-N 3.21Å; H709-Y711 HydrophobicContact CB-CE2 3.81Å; H709-Y711 WeakPolarHBondContact O-CD2 3.2Å; H709-Y711 WeakPolarHBondContact O-CE2 3.21Å
710P83.8Confident82.3Confident9 Ų981.6 Ų81.66%0.05848%0.482CS..EExtended strand (participates in β ladder)trans-89136.7-18035.8-34.8000112.5F689 C691 T692 L698 F703 Y704F689-P710 HydrophobicContact CD2-CG 4.33Å; F689-P710 HydrophobicContact CE2-CB 3.88Å; F689-P710 HydrophobicContact CE2-CG 4.14Å; F689-P710 HydrophobicContact CZ-CB 4.33Å; C691-P710 WeakPolarHBondContact CA-O 3.18Å; T692-P710 PolarHBondContact N-O 2.92Å; T692-P710 PolarHBondContact OG1-O 2.69Å; L698-P710 HydrophobicContact CD1-CB 3.71Å; L698-P710 HydrophobicContact CD1-CG 4.29Å; F703-P710 HydrophobicContact CD2-CB 4.32Å; Y704-P710 CarbonylContact O-C 3.6Å
711Y85.4Confident82.5Confident38 Ų3881.6 Ų81.615%0.14946%0.46CS..EExtended strand (participates in β ladder)trans-126.2146.7-178.4-62.9-100.6000110.2I693 F703 Y704 K706 H709 H715I693-Y711 HydrophobicContact CD1-CD1 4.15Å; I693-Y711 HydrophobicContact CD1-CE1 3.97Å; I693-Y711 HydrophobicContact CG1-CD1 3.99Å; I693-Y711 HydrophobicContact CG1-CE1 3.79Å; F703-Y711 CarbonylContact C-O 3.58Å; F703-Y711 VanDerWaalsContact CA-O 3.28Å; F703-Y711 WeakPolarHBondContact CA-O 3.35Å; F703-Y711 WeakPolarHBondContact CB-O 3.47Å; Y704-Y711 PolarHBondContact N-O 3.43Å; Y704-Y711 PolarHBondContact O-N 2.75Å; K706-Y711 HydrophobicContact CB-CD2 3.84Å; K706-Y711 HydrophobicContact CB-CE2 3.43Å; K706-Y711 VanDerWaalsContact CB-CE2 3.43Å; K706-Y711 WeakPolarHBondContact O-CE2 3.4Å; H709-Y711 HydrophobicContact CB-CE2 3.81Å; H709-Y711 WeakPolarHBondContact O-CD2 3.2Å; H709-Y711 WeakPolarHBondContact O-CE2 3.21Å; Y711-H715 HydrophobicContact CD1-CB 4.14Å; Y711-H715 WeakPolarHBondContact CD1-O 3.46Å
712C89Confident82.7Confident19 Ų1978.3 Ų78.313%0.12845%0.45CS..EExtended strand (participates in β ladder)trans-75.8164.917072.10000110.8C691 L698 A714 H715 A716C691-C712 HydrophobicContact CB-CB 3.98Å; C691-C712 PolarHBondContact SG-N 3Å; L698-C712 HydrophobicContact CD2-CB 3.56Å; C712-A714 PolarHBondContact O-N 2.7Å; C712-H715 PolarHBondContact O-N 2.7Å; C712-H715 PolarHBondContact SG-ND1 3.35Å; C712-A716 PolarHBondContact O-N 3.49Å
713K87.9Confident82.8Confident158 Ų15874.9 Ų74.969%0.68743%0.433SS*.THydrogen-bonded Turntrans-51.6-24.4176.6-172.1176.1178.4-1770115.3Y704Y704-K713 HydrophobicContact CE2-CB 3.84Å; Y704-K713 HydrophobicContact CE2-CG 3.98Å
714A87.6Confident82.5Confident84 Ų8475.1 Ų75.169%0.69444%0.442SS*.THydrogen-bonded Turntrans-85.2-9.2177.800000114.3C712C712-A714 PolarHBondContact O-N 2.7Å
715H85.2Confident82.2Confident64 Ų6472.7 Ų72.730%0.29645%0.445SS..  trans-129.712.3-173.2-66.4124.4000113.6I693 C694 Y711 C712I693-H715 HydrophobicContact CB-CB 4.29Å; I693-H715 HydrophobicContact CD1-CB 4.01Å; I693-H715 HydrophobicContact CG1-CB 4.34Å; C694-H715 VanDerWaalsContact CB-CE1 3.45Å; C694-H715 WeakPolarHBondContact CB-CE1 3.3Å; C694-H715 VanDerWaalsContact SG-CE1 3.53Å; C694-H715 PolarHBondContact SG-ND1 2.82Å; C694-H715 VanDerWaalsContact SG-ND1 3.43Å; Y711-H715 HydrophobicContact CD1-CB 4.14Å; Y711-H715 WeakPolarHBondContact CD1-O 3.46Å; C712-H715 PolarHBondContact O-N 2.7Å; C712-H715 PolarHBondContact SG-ND1 3.35Å
716A78.1Confident82.5Confident73 Ų7373.1 Ų73.160%0.60345%0.453SS*.  trans-80.40176.400000111.4Y704 K706 C712Y704-A716 VanDerWaalsContact CB-CB 3.43Å; Y704-A716 HydrophobicContact CD1-CB 3.83Å; Y704-A716 HydrophobicContact CD2-CB 3.56Å; Y704-A716 HydrophobicContact CE1-CB 4.47Å; Y704-A716 HydrophobicContact CE2-CB 4.27Å; Y704-A716 HydrophobicContact CG-CB 3.32Å; K706-A716 PolarHBondContact NZ-O 3.02Å; C712-A716 PolarHBondContact O-N 3.49Å

Retrieved 716 of 716 residues in 1433 ms (Link to these results)

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