A0A077Z0K0_TRITR Loading...

PDZ 2 and C1 1 domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z0K0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 904 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
1M62.6Low74.1Confident140 Ų14084.3 Ų84.369%0.6940%0.396SS*.  0-57.30-163.9-176.3-69.900112.6R3 K4 L5 L30 V32 F73M1-R3 VanDerWaalsContact C-N 3.33Å; M1-R3 PolarHBondContact O-N 3.37Å; M1-R3 VanDerWaalsContact O-N 3.14Å; M1-K4 WeakPolarHBondContact O-CA 3.13Å; M1-K4 WeakPolarHBondContact O-CB 2.88Å; M1-K4 PolarHBondContact O-N 3.24Å; M1-L5 HydrophobicContact CG-CD1 4.33Å; M1-L5 PolarHBondContact O-N 2.66Å; M1-L30 HydrophobicContact CG-CD2 4.45Å; M1-L30 HydrophobicContact SD-CD2 3.89Å; M1-V32 HydrophobicContact CE-CG1 3.98Å; M1-V32 HydrophobicContact SD-CG1 4.11Å; M1-F73 HydrophobicContact SD-CE2 4.35Å
2L68.8Low74.2Confident87 Ų8778 Ų7846%0.45537%0.367SS..Hα-helixtrans-44.9-45.7-178.4-74.5161.2000115.6K4 L5 R6 I27 L30L2-K4 VanDerWaalsContact C-N 3.32Å; L2-K4 PolarHBondContact O-N 3.36Å; L2-L5 PolarHBondContact O-N 3.48Å; L2-R6 WeakPolarHBondContact O-CB 2.94Å; L2-R6 PolarHBondContact O-N 3.22Å; L2-I27 HydrophobicContact CD2-CB 4.38Å; L2-I27 HydrophobicContact CD2-CD1 4.12Å; L2-I27 HydrophobicContact CD2-CG2 3.7Å; L2-L30 HydrophobicContact CD2-CB 4.11Å; L2-L30 HydrophobicContact CD2-CD2 3.93Å; L2-L30 HydrophobicContact CG-CD2 3.99Å
3R70.6Confident74.2Confident161 Ų16174.2 Ų74.261%0.60835%0.35SS*.Hα-helixtrans-57.5-41.6176.3-73.5-175.4179.8158.41.5113M1 R6 T7 F368M1-R3 VanDerWaalsContact C-N 3.33Å; M1-R3 PolarHBondContact O-N 3.37Å; M1-R3 VanDerWaalsContact O-N 3.14Å; R3-R6 PolarHBondContact O-N 2.68Å; R3-T7 PolarHBondContact O-N 3.46Å; R3-T7 VanDerWaalsContact O-N 3.08Å; R3-T7 PolarHBondContact O-OG1 3.05Å; R3-F368 VanDerWaalsContact NH2-CB 3.27Å; R3-F368 VanDerWaalsContact NH2-CD1 3.3Å
4K72Confident73.8Confident119 Ų11975.8 Ų75.852%0.51737%0.373SS..Hα-helixtrans-68.4-41179.2-66.8-175.1177.2-178.40111M1 L2 T7 E8M1-K4 WeakPolarHBondContact O-CA 3.13Å; M1-K4 WeakPolarHBondContact O-CB 2.88Å; M1-K4 PolarHBondContact O-N 3.24Å; L2-K4 VanDerWaalsContact C-N 3.32Å; L2-K4 PolarHBondContact O-N 3.36Å; K4-T7 WeakPolarHBondContact CA-OG1 3.48Å; K4-T7 PolarHBondContact O-N 2.95Å; K4-T7 PolarHBondContact O-OG1 3.08Å; K4-E8 VanDerWaalsContact O-CG 3.27Å; K4-E8 WeakPolarHBondContact O-CG 3.44Å; K4-E8 PolarHBondContact O-N 2.89Å
5L75Confident73.5Confident13 Ų1377.7 Ų77.77%0.06838%0.38CS..Hα-helixtrans-63.8-42.7174.6-74.2170.6000111.3M1 L2 T7 E8 F9 I27 L30 F146 M149M1-L5 HydrophobicContact CG-CD1 4.33Å; M1-L5 PolarHBondContact O-N 2.66Å; L2-L5 PolarHBondContact O-N 3.48Å; L5-T7 PolarHBondContact O-N 2.98Å; L5-E8 PolarHBondContact O-N 3.09Å; L5-E8 VanDerWaalsContact O-N 3.16Å; L5-F9 HydrophobicContact CB-CD2 4.42Å; L5-F9 HydrophobicContact CB-CE2 4.11Å; L5-F9 WeakPolarHBondContact O-CD2 2.94Å; L5-F9 PolarHBondContact O-N 2.82Å; L5-I27 HydrophobicContact CB-CD1 3.68Å; L5-I27 HydrophobicContact CD1-CD1 4.48Å; L5-L30 HydrophobicContact CD1-CD1 3.99Å; L5-L30 HydrophobicContact CD1-CD2 4.43Å; L5-F146 HydrophobicContact CD2-CE1 4.32Å; L5-M149 HydrophobicContact CD2-SD 4.33Å
6R77.9Confident72.6Confident172 Ų17281.4 Ų81.465%0.64939%0.394SS*.Hα-helixtrans-59.4-43.7176.6-171.5173.8-179.8163.6-1.5112.2L2 R3 E8 F9 C10L2-R6 WeakPolarHBondContact O-CB 2.94Å; L2-R6 PolarHBondContact O-N 3.22Å; R3-R6 PolarHBondContact O-N 2.68Å; R6-E8 VanDerWaalsContact C-N 3.32Å; R6-E8 PolarHBondContact O-N 2.88Å; R6-F9 PolarHBondContact O-N 3.05Å; R6-C10 PolarHBondContact O-N 3.36Å; R6-C10 PolarHBondContact O-SG 3.34Å
7T75.7Confident72.3Confident84 Ų8479.2 Ų79.252%0.51539%0.393SS..Hα-helixtrans-62.6-37.8176.248.20000112.6R3 K4 L5 C10 E11R3-T7 PolarHBondContact O-N 3.46Å; R3-T7 VanDerWaalsContact O-N 3.08Å; R3-T7 PolarHBondContact O-OG1 3.05Å; K4-T7 WeakPolarHBondContact CA-OG1 3.48Å; K4-T7 PolarHBondContact O-N 2.95Å; K4-T7 PolarHBondContact O-OG1 3.08Å; L5-T7 PolarHBondContact O-N 2.98Å; T7-C10 PolarHBondContact O-N 2.74Å; T7-E11 PolarHBondContact O-N 2.88Å
8E79Confident71.8Confident11 Ų1174.9 Ų74.95%0.05137%0.372CS..Hα-helixtrans-69.8-36.6177.8-67.7-73.2158.800112.2K4 L5 R6 E11 L12 Q145 M149 K153K4-E8 VanDerWaalsContact O-CG 3.27Å; K4-E8 WeakPolarHBondContact O-CG 3.44Å; K4-E8 PolarHBondContact O-N 2.89Å; L5-E8 PolarHBondContact O-N 3.09Å; L5-E8 VanDerWaalsContact O-N 3.16Å; R6-E8 VanDerWaalsContact C-N 3.32Å; R6-E8 PolarHBondContact O-N 2.88Å; E8-E11 PolarHBondContact O-N 3.11Å; E8-L12 PolarHBondContact O-N 2.85Å; E8-Q145 PolarHBondContact O-NE2 2.75Å; E8-M149 HydrophobicContact CB-SD 4.34Å; E8-M149 HydrophobicContact CG-CG 4.02Å; E8-M149 HydrophobicContact CG-SD 3.76Å; E8-K153 VanDerWaalsContact OE1-CE 3.23Å; E8-K153 WeakPolarHBondContact OE1-CE 3.49Å; E8-K153 IonicContact OE1-NZ 3.41Å; E8-K153 PolarHBondContact OE1-NZ 3.24Å
9F80.4Confident71.6Confident7 Ų773.6 Ų73.63%0.03137%0.37CS..Hα-helixtrans-70.9-34.7173.5-68.2-52.6000112.4L5 R6 E11 L12 L13 I25 I27 L75 L77 F146L5-F9 HydrophobicContact CB-CD2 4.42Å; L5-F9 HydrophobicContact CB-CE2 4.11Å; L5-F9 WeakPolarHBondContact O-CD2 2.94Å; L5-F9 PolarHBondContact O-N 2.82Å; R6-F9 PolarHBondContact O-N 3.05Å; F9-E11 VanDerWaalsContact C-N 3.34Å; F9-L12 HydrophobicContact CD1-CD2 4.48Å; F9-L12 WeakPolarHBondContact O-CB 3.29Å; F9-L12 PolarHBondContact O-N 3.22Å; F9-L13 WeakPolarHBondContact O-CG 3.29Å; F9-L13 PolarHBondContact O-N 2.88Å; F9-I25 HydrophobicContact CB-CB 4.15Å; F9-I25 HydrophobicContact CB-CD1 4.33Å; F9-I25 HydrophobicContact CB-CG2 4.05Å; F9-I25 HydrophobicContact CD1-CD1 4.19Å; F9-I25 HydrophobicContact CD1-CG2 4.02Å; F9-I25 HydrophobicContact CD2-CG2 4.22Å; F9-I25 HydrophobicContact CG-CB 4.48Å; F9-I25 HydrophobicContact CG-CG2 3.84Å; F9-I27 HydrophobicContact CD2-CD1 4.14Å; F9-I27 HydrophobicContact CD2-CG1 4.21Å; F9-I27 HydrophobicContact CE2-CD1 4.02Å; F9-I27 HydrophobicContact CE2-CG1 4.07Å; F9-L75 HydrophobicContact CE2-CD2 3.91Å; F9-L75 HydrophobicContact CZ-CD2 3.63Å; F9-L77 HydrophobicContact CE1-CD1 4.17Å; F9-L77 HydrophobicContact CE2-CD2 3.98Å; F9-L77 HydrophobicContact CZ-CD1 3.98Å; F9-L77 HydrophobicContact CZ-CD2 4.15Å; F9-F146 HydrophobicContact CE1-CE2 4.42Å; F9-F146 HydrophobicContact CZ-CE2 4.24Å; F9-F146 HydrophobicContact CZ-CZ 4.05Å
10C76.9Confident71.5Confident70 Ų7078 Ų7847%0.47338%0.382SS..Hα-helixtrans-63.1-40169.3-670000111.8R6 T7 L12 L13 S14R6-C10 PolarHBondContact O-N 3.36Å; R6-C10 PolarHBondContact O-SG 3.34Å; T7-C10 PolarHBondContact O-N 2.74Å; C10-L12 VanDerWaalsContact C-N 3.32Å; C10-L13 PolarHBondContact O-N 2.74Å; C10-S14 PolarHBondContact O-N 2.79Å
11E76.6Confident71.3Confident63 Ų6376.4 Ų76.429%0.29438%0.377SS..Hα-helixtrans-65.4-34.8173.6-170.7179165.500111.6T7 E8 F9 S14 K152T7-E11 PolarHBondContact O-N 2.88Å; E8-E11 PolarHBondContact O-N 3.11Å; F9-E11 VanDerWaalsContact C-N 3.34Å; E11-S14 PolarHBondContact O-N 2.72Å; E11-S14 PolarHBondContact O-OG 2.75Å; E11-K152 IonicContact OE1-NZ 2.64Å; E11-K152 IonicContact OE2-NZ 3.41Å
12L74.4Confident71.9Confident9 Ų969.9 Ų69.95%0.04735%0.345CS..Hα-helixtrans-63.6-45.3172.1-17861000111.2E8 F9 C10 S14 H15 A18 I25 I142 Q145E8-L12 PolarHBondContact O-N 2.85Å; F9-L12 HydrophobicContact CD1-CD2 4.48Å; F9-L12 WeakPolarHBondContact O-CB 3.29Å; F9-L12 PolarHBondContact O-N 3.22Å; C10-L12 VanDerWaalsContact C-N 3.32Å; L12-S14 PolarHBondContact O-N 2.73Å; L12-H15 VanDerWaalsContact O-CB 3.3Å; L12-H15 WeakPolarHBondContact O-CB 3.42Å; L12-H15 PolarHBondContact O-N 2.94Å; L12-A18 HydrophobicContact CD1-CB 4.2Å; L12-A18 HydrophobicContact CG-CB 4.12Å; L12-A18 VanDerWaalsContact O-CB 3.28Å; L12-A18 WeakPolarHBondContact O-CB 2.95Å; L12-I25 HydrophobicContact CD2-CD1 3.94Å; L12-I142 HydrophobicContact CD2-CG1 4.28Å; L12-Q145 HydrophobicContact CB-CG 4.03Å; L12-Q145 HydrophobicContact CD1-CB 3.97Å; L12-Q145 HydrophobicContact CD1-CG 4.09Å; L12-Q145 HydrophobicContact CD2-CB 4.06Å; L12-Q145 HydrophobicContact CD2-CG 4.11Å; L12-Q145 HydrophobicContact CG-CB 4.47Å; L12-Q145 HydrophobicContact CG-CG 4.3Å
13L74.2Confident72.3Confident28 Ų2871.5 Ų71.515%0.14735%0.35CS..Hα-helixtrans-65.1-24.2178.1-72.7171.6000113.1F9 C10 H15 S19 L22 I25F9-L13 WeakPolarHBondContact O-CG 3.29Å; F9-L13 PolarHBondContact O-N 2.88Å; C10-L13 PolarHBondContact O-N 2.74Å; L13-H15 VanDerWaalsContact C-N 3.26Å; L13-H15 PolarHBondContact O-N 3.43Å; L13-S19 VanDerWaalsContact O-CB 3.31Å; L13-S19 WeakPolarHBondContact O-CB 3.16Å; L13-L22 HydrophobicContact CD2-CB 3.64Å; L13-I25 HydrophobicContact CD1-CG1 4.26Å; L13-I25 HydrophobicContact CD2-CD1 4.16Å; L13-I25 HydrophobicContact CD2-CG1 4.07Å; L13-I25 HydrophobicContact CG-CD1 4.13Å; L13-I25 HydrophobicContact CG-CG1 4.19Å
14S69.7Low72.8Confident97 Ų9766.2 Ų66.268%0.67833%0.334SS*.Hα-helixtrans-74.9-18.2173.674.70000112.7C10 E11 L12 F16C10-S14 PolarHBondContact O-N 2.79Å; E11-S14 PolarHBondContact O-N 2.72Å; E11-S14 PolarHBondContact O-OG 2.75Å; L12-S14 PolarHBondContact O-N 2.73Å; S14-F16 PolarHBondContact O-N 2.79Å
15H69.3Low73.3Confident104 Ų10461.1 Ų61.148%0.48131%0.312SS..SBendtrans-74.8125.8177.2-154.6-91.7000111.1L12 L13 A17 A18 S19L12-H15 VanDerWaalsContact O-CB 3.3Å; L12-H15 WeakPolarHBondContact O-CB 3.42Å; L12-H15 PolarHBondContact O-N 2.94Å; L13-H15 VanDerWaalsContact C-N 3.26Å; L13-H15 PolarHBondContact O-N 3.43Å; H15-A17 PolarHBondContact O-N 3.2Å; H15-A18 PolarHBondContact O-N 2.81Å; H15-S19 PolarHBondContact O-N 3.28Å; H15-S19 VanDerWaalsContact O-N 3.09Å
16F58Low73.7Confident137 Ų13767.1 Ų67.160%0.60133%0.334SS*.Hα-helixtrans-54-29.3-171.4-173.1-113.8000115.3S14 S19 R20S14-F16 PolarHBondContact O-N 2.79Å; F16-S19 WeakPolarHBondContact CA-OG 3.43Å; F16-S19 PolarHBondContact O-OG 3.36Å; F16-R20 VanDerWaalsContact CZ-NE 3.28Å; F16-R20 WeakPolarHBondContact O-CD 3.36Å; F16-R20 VanDerWaalsContact O-CG 3.24Å; F16-R20 WeakPolarHBondContact O-CG 3.15Å
17A67.3Low74Confident45 Ų4561 Ų6137%0.37231%0.314SS..Hα-helixtrans-72.2-36.5177.600000112.7H15H15-A17 PolarHBondContact O-N 3.2Å
18A64.9Low74.5Confident2 Ų261.6 Ų61.62%0.01732%0.317CS..Hα-helixtrans-82.8-40.5-179.400000111.5L12 H15 R20 V21 L22L12-A18 HydrophobicContact CD1-CB 4.2Å; L12-A18 HydrophobicContact CG-CB 4.12Å; L12-A18 VanDerWaalsContact O-CB 3.28Å; L12-A18 WeakPolarHBondContact O-CB 2.95Å; H15-A18 PolarHBondContact O-N 2.81Å; A18-R20 PolarHBondContact O-N 2.98Å; A18-V21 PolarHBondContact O-N 3.12Å; A18-L22 PolarHBondContact O-N 3.05Å
19S66.3Low74.9Confident49 Ų4963.6 Ų63.634%0.34333%0.332SS..Hα-helixtrans-61.5-26178.460.10000114.1L13 H15 F16 V21 L22L13-S19 VanDerWaalsContact O-CB 3.31Å; L13-S19 WeakPolarHBondContact O-CB 3.16Å; H15-S19 PolarHBondContact O-N 3.28Å; H15-S19 VanDerWaalsContact O-N 3.09Å; F16-S19 WeakPolarHBondContact CA-OG 3.43Å; F16-S19 PolarHBondContact O-OG 3.36Å; S19-V21 PolarHBondContact O-N 3Å; S19-L22 WeakPolarHBondContact CA-O 3.35Å
20R69.7Low75.2Confident162 Ų16265.5 Ų65.561%0.61134%0.343SS*.THydrogen-bonded Turntrans-66.8-25172.9-78.6172.9171.3-150.9-8.7113.3F16 A18 I82F16-R20 VanDerWaalsContact CZ-NE 3.28Å; F16-R20 WeakPolarHBondContact O-CD 3.36Å; F16-R20 VanDerWaalsContact O-CG 3.24Å; F16-R20 WeakPolarHBondContact O-CG 3.15Å; A18-R20 PolarHBondContact O-N 2.98Å; R20-I82 WeakPolarHBondContact O-CD1 3.3Å
21V68.7Low75.7Confident44 Ų4466.4 Ų66.427%0.26734%0.342SS..THydrogen-bonded Turntrans-110.2-36.4-174.7-171.50000111.1A18 S19 S81 L138A18-V21 PolarHBondContact O-N 3.12Å; S19-V21 PolarHBondContact O-N 3Å; V21-S81 WeakPolarHBondContact O-CA 3.28Å; V21-S81 WeakPolarHBondContact O-CB 3.43Å; V21-L138 HydrophobicContact CB-CD2 4Å; V21-L138 HydrophobicContact CG1-CD1 3.79Å; V21-L138 HydrophobicContact CG1-CD2 3.71Å; V21-L138 HydrophobicContact CG1-CG 3.84Å
22L75Confident75.8Confident3 Ų367 Ų672%0.01635%0.351CS..EExtended strand (participates in β ladder)trans-121133-174.2-64.5178.1000111.2L13 A18 S19 I25 L79 V80 L138L13-L22 HydrophobicContact CD2-CB 3.64Å; A18-L22 PolarHBondContact O-N 3.05Å; S19-L22 WeakPolarHBondContact CA-O 3.35Å; L22-I25 HydrophobicContact CD1-CD1 3.89Å; L22-I25 HydrophobicContact CD1-CG1 3.99Å; L22-L79 HydrophobicContact CD2-CB 3.65Å; L22-L79 HydrophobicContact CD2-CD1 4.37Å; L22-V80 CarbonylContact C-O 3.58Å; L22-L138 HydrophobicContact CD1-CD1 4.2Å; L22-L138 HydrophobicContact CD1-CD2 3.63Å; L22-L138 HydrophobicContact CD2-CD1 3.69Å; L22-L138 HydrophobicContact CD2-CD2 4.37Å; L22-L138 HydrophobicContact CG-CD1 4.02Å; L22-L138 HydrophobicContact CG-CD2 3.76Å
23Q76.9Confident76.2Confident122 Ų12267.8 Ų67.857%0.5736%0.36SS*.EExtended strand (participates in β ladder)trans-90.2-36.7169.6-66.9-177.5-14.400111.6V80 I82Q23-V80 HydrophobicContact CB-CG1 4.36Å; Q23-V80 PolarHBondContact N-O 3.05Å; Q23-I82 HydrophobicContact CG-CG1 4.14Å
24D81.3Confident76.3Confident49 Ų4972 Ų7226%0.26239%0.391SS..EExtended strand (participates in β ladder)trans-152.4151.2-175.5-166.912.1000111.6R26 V80D24-R26 IonicContact OD2-CZ 2.72Å; D24-R26 IonicContact OD2-NE 3.42Å; D24-R26 PolarHBondContact OD2-NE 3.16Å; D24-R26 IonicContact OD2-NH2 2.73Å; D24-R26 PolarHBondContact OD2-NH2 2.77Å; D24-R26 VanDerWaalsContact OD2-NH2 3.16Å; D24-V80 HydrophobicContact CB-CB 3.88Å; D24-V80 HydrophobicContact CB-CG2 3.94Å; D24-V80 PolarHBondContact N-O 3.33Å; D24-V80 PolarHBondContact O-N 3.49Å
25I82.1Confident76.9Confident12 Ų1272.9 Ų72.96%0.06238%0.384CS..EExtended strand (participates in β ladder)trans-131.1111.1176.1-59.7175.7000107.5F9 L12 L13 L22 L77 L79F9-I25 HydrophobicContact CB-CB 4.15Å; F9-I25 HydrophobicContact CB-CD1 4.33Å; F9-I25 HydrophobicContact CB-CG2 4.05Å; F9-I25 HydrophobicContact CD1-CD1 4.19Å; F9-I25 HydrophobicContact CD1-CG2 4.02Å; F9-I25 HydrophobicContact CD2-CG2 4.22Å; F9-I25 HydrophobicContact CG-CB 4.48Å; F9-I25 HydrophobicContact CG-CG2 3.84Å; L12-I25 HydrophobicContact CD2-CD1 3.94Å; L13-I25 HydrophobicContact CD1-CG1 4.26Å; L13-I25 HydrophobicContact CD2-CD1 4.16Å; L13-I25 HydrophobicContact CD2-CG1 4.07Å; L13-I25 HydrophobicContact CG-CD1 4.13Å; L13-I25 HydrophobicContact CG-CG1 4.19Å; L22-I25 HydrophobicContact CD1-CD1 3.89Å; L22-I25 HydrophobicContact CD1-CG1 3.99Å; I25-L77 HydrophobicContact CG2-CD1 4.2Å; I25-L77 HydrophobicContact CG2-CD2 4.14Å; I25-L79 HydrophobicContact CB-CD2 4.33Å; I25-L79 HydrophobicContact CG1-CD2 3.99Å; I25-L79 HydrophobicContact CG2-CD2 3.86Å
26R83.4Confident77.6Confident140 Ų14075.3 Ų75.353%0.52840%0.4SS..EExtended strand (participates in β ladder)trans-108.4131.9-179.5-59.7-179.4-174.61743.7110.2D24 L77 N78D24-R26 IonicContact OD2-CZ 2.72Å; D24-R26 IonicContact OD2-NE 3.42Å; D24-R26 PolarHBondContact OD2-NE 3.16Å; D24-R26 IonicContact OD2-NH2 2.73Å; D24-R26 PolarHBondContact OD2-NH2 2.77Å; D24-R26 VanDerWaalsContact OD2-NH2 3.16Å; R26-L77 CarbonylContact O-C 3.55Å; R26-L77 VanDerWaalsContact O-CA 3.3Å; R26-L77 WeakPolarHBondContact O-CA 3.34Å; R26-N78 HydrophobicContact CB-CB 4.39Å; R26-N78 PolarHBondContact N-O 3.37Å; R26-N78 PolarHBondContact O-N 3.34Å
27I84.7Confident79.1Confident43 Ų4372 Ų7222%0.22139%0.392CS..EExtended strand (participates in β ladder)trans-81.2118.8172-58170.5000107.9L2 L5 F9 L75 L77L2-I27 HydrophobicContact CD2-CB 4.38Å; L2-I27 HydrophobicContact CD2-CD1 4.12Å; L2-I27 HydrophobicContact CD2-CG2 3.7Å; L5-I27 HydrophobicContact CB-CD1 3.68Å; L5-I27 HydrophobicContact CD1-CD1 4.48Å; F9-I27 HydrophobicContact CD2-CD1 4.14Å; F9-I27 HydrophobicContact CD2-CG1 4.21Å; F9-I27 HydrophobicContact CE2-CD1 4.02Å; F9-I27 HydrophobicContact CE2-CG1 4.07Å; I27-L75 HydrophobicContact CG1-CD1 4.29Å; I27-L75 HydrophobicContact CG2-CD1 3.59Å; I27-L77 HydrophobicContact CB-CD2 4.38Å; I27-L77 HydrophobicContact CG1-CD2 3.8Å
28V85.5Confident80.2Confident96 Ų9673.8 Ų73.858%0.58240%0.398SS*.EExtended strand (participates in β ladder)trans-88.9-50.6178.4178.90000110.2V76 N78V28-V76 HydrophobicContact CB-CB 4.33Å; V28-V76 HydrophobicContact CB-CG1 4.09Å; V28-V76 PolarHBondContact N-O 2.9Å; V28-N78 HydrophobicContact CG2-CB 3.71Å
29S86.9Confident81.6Confident54 Ų5477.4 Ų77.438%0.37842%0.42SS..EExtended strand (participates in β ladder)trans-144.7156175.866.30000110.5V76S29-V76 PolarHBondContact N-O 2.96Å; S29-V76 PolarHBondContact O-N 3.39Å; S29-V76 VanDerWaalsContact OG-CB 3.29Å; S29-V76 WeakPolarHBondContact OG-CB 3.08Å; S29-V76 WeakPolarHBondContact OG-CG2 3.39Å
30L87.1Confident83Confident47 Ų4780.3 Ų80.325%0.24643%0.426CS..EExtended strand (participates in β ladder)trans-139.5116.1177.9172.976.8000106.7M1 L2 L5 F73 L75M1-L30 HydrophobicContact CG-CD2 4.45Å; M1-L30 HydrophobicContact SD-CD2 3.89Å; L2-L30 HydrophobicContact CD2-CB 4.11Å; L2-L30 HydrophobicContact CD2-CD2 3.93Å; L2-L30 HydrophobicContact CG-CD2 3.99Å; L5-L30 HydrophobicContact CD1-CD1 3.99Å; L5-L30 HydrophobicContact CD1-CD2 4.43Å; L30-F73 HydrophobicContact CD1-CE1 4.49Å; L30-F73 HydrophobicContact CD1-CE2 3.49Å; L30-F73 VanDerWaalsContact CD1-CE2 3.49Å; L30-F73 HydrophobicContact CD1-CZ 3.43Å; L30-F73 VanDerWaalsContact CD1-CZ 3.43Å; L30-L75 HydrophobicContact CB-CD1 4.3Å; L30-L75 HydrophobicContact CD1-CD1 3.76Å
31D86.8Confident84.1Confident88 Ų8875.9 Ų75.947%0.47142%0.42SS..EExtended strand (participates in β ladder)trans-111.4123.2170.9-169.1-7.4000108.7G33 F73 E74D31-G33 VanDerWaalsContact C-N 3.3Å; D31-G33 PolarHBondContact OD1-N 2.95Å; D31-F73 CarbonylContact O-C 3.6Å; D31-F73 WeakPolarHBondContact O-CA 3.28Å; D31-E74 HydrophobicContact CB-CB 4.28Å; D31-E74 PolarHBondContact N-O 3.38Å; D31-E74 PolarHBondContact O-N 2.82Å
32V80.2Confident85.3Confident77 Ų7778 Ų7847%0.46744%0.437SS..  trans-88-1.6179.7-68.60000112.8M1 Y69 F73M1-V32 HydrophobicContact CE-CG1 3.98Å; M1-V32 HydrophobicContact SD-CG1 4.11Å; V32-Y69 PolarHBondContact O-OH 3.24Å; V32-F73 HydrophobicContact CG1-CD2 4.32Å; V32-F73 HydrophobicContact CG1-CE2 4.32Å
33G81.6Confident86.1Confident24 Ų2483.7 Ų83.725%0.24746%0.463CS..  trans80.9171-176.900000113.5D31 G71D31-G33 VanDerWaalsContact C-N 3.3Å; D31-G33 PolarHBondContact OD1-N 2.95Å; G33-G71 WeakPolarHBondContact CA-O 3.41Å
34C77.1Confident86.6Confident117 Ų11782.1 Ų82.179%0.79146%0.462SS*.SBendtrans-112-1.1-177.956.60000114.5
35H81.4Confident86.6Confident116 Ų11682.5 Ų82.554%0.53747%0.468SS..PPolyproline II helixtrans-98.7141.5179.7-61.183.5000111.5Y69H35-Y69 VanDerWaalsContact O-CE2 3.28Å; H35-Y69 WeakPolarHBondContact O-CE2 2.86Å
36L84.6Confident86.3Confident154 Ų15484.5 Ų84.581%0.80648%0.479SS*.PPolyproline II helixtrans-80150.1165.9-69.4169.3000109.7
37P89Confident85.7Confident67 Ų6781.1 Ų81.144%0.43547%0.473SS..PPolyproline II helixtrans-60.7140.7169.5-17.429.7000111.3V67 E68 Y69P37-V67 HydrophobicContact CB-CG1 3.49Å; P37-V67 VanDerWaalsContact CB-CG1 3.49Å; P37-E68 CarbonylContact C-O 3.55Å; P37-E68 WeakPolarHBondContact CA-O 3.32Å; P37-Y69 HydrophobicContact CG-CD2 4.02Å
38V91.8Very high84.9Confident84 Ų8485.4 Ų85.451%0.50949%0.487SS..EExtended strand (participates in β ladder)trans-90.9131.2173.1-179.50000108.7V67 E68V38-V67 WeakPolarHBondContact O-CA 3.46Å; V38-E68 PolarHBondContact N-O 2.96Å; V38-E68 PolarHBondContact O-N 2.74Å
39V94.2Very high83.6Confident77 Ų7784.9 Ų84.947%0.46748%0.48SS..EExtended strand (participates in β ladder)trans-93.2112.2170.3-178.70000107.5S41 L65 D66 V67V39-S41 VanDerWaalsContact CG1-O 3.26Å; V39-S41 WeakPolarHBondContact CG1-O 3.24Å; V39-L65 HydrophobicContact CG1-CB 4.27Å; V39-L65 HydrophobicContact CG1-CD2 4.23Å; V39-D66 CarbonylContact C-O 3.52Å; V39-D66 WeakPolarHBondContact CA-O 3.32Å; V39-V67 HydrophobicContact CG2-CG2 4.47Å
40K94.3Very high82Confident111 Ų11182.9 Ų82.948%0.48347%0.466SS..EExtended strand (participates in β ladder)trans-77-38.8179.9-71.5-176.8174.6175.20112.2D66 E68K40-D66 HydrophobicContact CB-CB 4.18Å; K40-D66 WeakPolarHBondContact CD-OD2 3.44Å; K40-D66 PolarHBondContact N-O 2.84Å; K40-E68 WeakPolarHBondContact CE-OE2 3.27Å; K40-E68 IonicContact NZ-OE1 2.7Å; K40-E68 PolarHBondContact NZ-OE1 2.86Å; K40-E68 IonicContact NZ-OE2 2.75Å; K40-E68 PolarHBondContact NZ-OE2 3.17Å
41S93.8Very high80.2Confident69 Ų6985 Ų8548%0.48349%0.49SS..EExtended strand (participates in β ladder)trans-150.6155.9177.363.60000110.1V39 L65 D66V39-S41 VanDerWaalsContact CG1-O 3.26Å; V39-S41 WeakPolarHBondContact CG1-O 3.24Å; S41-L65 WeakPolarHBondContact O-CA 3.42Å; S41-D66 PolarHBondContact O-N 2.91Å; S41-D66 WeakPolarHBondContact OG-CB 3.31Å
42S93.3Very high78.5Confident87 Ų8784.7 Ų84.761%0.60849%0.488SS*.EExtended strand (participates in β ladder)trans-136.1131.2174.460.30000109.8L64S42-L64 CarbonylContact C-O 3.56Å; S42-L64 VanDerWaalsContact CA-O 3.3Å; S42-L64 WeakPolarHBondContact CA-O 3.36Å
43Q91.7Very high77Confident123 Ų12388.6 Ų88.658%0.57550%0.501SS*.EExtended strand (participates in β ladder)trans-121.5135.8175.1-175.7178.81800109.6L63 L64Q43-L63 CarbonylContact O-C 3.47Å; Q43-L63 WeakPolarHBondContact O-CA 3.31Å; Q43-L64 HydrophobicContact CB-CB 4.44Å; Q43-L64 PolarHBondContact N-O 2.94Å; Q43-L64 PolarHBondContact O-N 2.88Å
44V88.1Confident75.3Confident89 Ų8994.3 Ų94.354%0.53953%0.527SS..EExtended strand (participates in β ladder)trans-83.9113.9170.8-174.20000108.3V47 L61 L63V44-V47 HydrophobicContact CG1-CG2 3.13Å; V44-L61 HydrophobicContact CG1-CD1 4.24Å; V44-L63 HydrophobicContact CB-CD2 4.22Å; V44-L63 HydrophobicContact CG1-CD2 4.31Å; V44-L63 HydrophobicContact CG2-CD2 3.73Å
45C80.4Confident73.7Confident57 Ų5789 Ų8939%0.38549%0.492SS..EExtended strand (participates in β ladder)trans-96-34.3-176.6-75.70000113.5E62 L64C45-E62 HydrophobicContact CB-CG 4.17Å; C45-E62 PolarHBondContact N-O 3.04Å; C45-L64 HydrophobicContact CB-CG 4.46Å; C45-L64 WeakPolarHBondContact SG-CD1 3.31Å; C45-L64 WeakPolarHBondContact SG-CG 3.46Å
46N75.7Confident71.9Confident55 Ų5589.5 Ų89.529%0.29449%0.492SS..EExtended strand (participates in β ladder)trans-151.4127.6177.4-164.8-9.2000108.2E62N46-E62 HydrophobicContact CB-CB 3.92Å; N46-E62 PolarHBondContact N-O 3.18Å; N46-E62 PolarHBondContact O-N 3.32Å
47V72.4Confident70.2Confident68 Ų6883.7 Ų83.741%0.41246%0.461SS..EExtended strand (participates in β ladder)trans-126118.9165.2-165.30000105.8V44 L49 E60 L61V44-V47 HydrophobicContact CG1-CG2 3.13Å; V47-L49 HydrophobicContact CG1-CD1 4.39Å; V47-L49 HydrophobicContact CG1-CD2 3.65Å; V47-L49 HydrophobicContact CG1-CG 3.66Å; V47-E60 WeakPolarHBondContact CA-O 3.42Å; V47-L61 HydrophobicContact CG2-CD1 3.88Å
48R67.9Low68.5Low134 Ų13483 Ų8351%0.50646%0.462SS..EExtended strand (participates in β ladder)trans-10099.5162.2-70.1-179.8176.8174.7-9.1107.2A58 E60R48-A58 WeakPolarHBondContact CB-O 3.2Å; R48-A58 CarbonylContact O-C 3.42Å; R48-E60 HydrophobicContact CB-CB 4.4Å; R48-E60 IonicContact CZ-OE2 3.97Å; R48-E60 PolarHBondContact N-O 3.2Å; R48-E60 IonicContact NE-OE2 3.51Å; R48-E60 IonicContact NH1-OE2 3.44Å; R48-E60 PolarHBondContact NH1-OE2 2.91Å
49L57.9Low66.9Low85 Ų8581.5 Ų81.545%0.44545%0.45SS..  trans-84.4157161.9-58.3176.5000107.7V47 F56V47-L49 HydrophobicContact CG1-CD1 4.39Å; V47-L49 HydrophobicContact CG1-CD2 3.65Å; V47-L49 HydrophobicContact CG1-CG 3.66Å; L49-F56 HydrophobicContact CD2-CD1 4.26Å; L49-F56 HydrophobicContact CD2-CE1 4.29Å
50S52.9Low65.8Low12 Ų1278.5 Ų78.58%0.08443%0.431CS..  trans-58.7156.4166.666.30000109.6D52 E53 G55S50-D52 PolarHBondContact O-N 2.79Å; S50-E53 PolarHBondContact O-N 2.79Å; S50-G55 WeakPolarHBondContact CB-O 3.47Å; S50-G55 PolarHBondContact N-O 3.32Å; S50-G55 VanDerWaalsContact OG-C 3.27Å; S50-G55 WeakPolarHBondContact OG-CA 3.38Å; S50-G55 PolarHBondContact OG-N 3.4Å; S50-G55 PolarHBondContact OG-O 3.13Å
51A49.6Very low65.2Low90 Ų9075.4 Ų75.474%0.74442%0.419SS*.THydrogen-bonded Turntrans-52.5-30.9176.300000113.1E53A51-E53 VanDerWaalsContact C-N 3.32Å; A51-E53 PolarHBondContact O-N 2.8Å
52D49.9Very low64.8Low82 Ų8273.4 Ų73.444%0.43940%0.402SS..THydrogen-bonded Turntrans-85.34.7-173.4-59.4-8000114.8S50 D54 R197S50-D52 PolarHBondContact O-N 2.79Å; D52-D54 PolarHBondContact O-N 2.79Å; D52-R197 IonicContact OD2-CZ 3.08Å; D52-R197 IonicContact OD2-NE 3.02Å; D52-R197 IonicContact OD2-NH1 3.72Å; D52-R197 PolarHBondContact OD2-NH1 2.89Å; D52-R197 IonicContact OD2-NH2 2.83Å; D52-R197 PolarHBondContact OD2-NH2 3.11Å
53E49.2Very low64.7Low159 Ų15971 Ų7174%0.74338%0.382SS*.SBendtrans55.2-21.6-171.6-61.2-151.7158.900116.7S50 A51S50-E53 PolarHBondContact O-N 2.79Å; A51-E53 VanDerWaalsContact C-N 3.32Å; A51-E53 PolarHBondContact O-N 2.8Å
54D46.5Very low64.7Low145 Ų14566.5 Ų66.578%0.77536%0.362SS*.SBendtrans-81.1-17178.7-71.2-29.5000113.2D52D52-D54 PolarHBondContact O-N 2.79Å
55G43.8Very low65Low6 Ų663.3 Ų63.36%0.06234%0.342CS..  trans-108121.5-172.900000114.1S50 E57S50-G55 WeakPolarHBondContact CB-O 3.47Å; S50-G55 PolarHBondContact N-O 3.32Å; S50-G55 VanDerWaalsContact OG-C 3.27Å; S50-G55 WeakPolarHBondContact OG-CA 3.38Å; S50-G55 PolarHBondContact OG-N 3.4Å; S50-G55 PolarHBondContact OG-O 3.13Å; G55-E57 PolarHBondContact O-N 3.18Å
56F42.4Very low65.7Low125 Ų12563.1 Ų63.155%0.54834%0.337SS..  trans-84.949.3168.3-65.6-76.4000111.7L49 I59L49-F56 HydrophobicContact CD2-CD1 4.26Å; L49-F56 HydrophobicContact CD2-CE1 4.29Å; F56-I59 HydrophobicContact CB-CD1 3.58Å; F56-I59 HydrophobicContact CB-CG1 3.57Å; F56-I59 HydrophobicContact CD1-CD1 4.28Å; F56-I59 HydrophobicContact CD1-CG1 4.25Å; F56-I59 HydrophobicContact CG-CD1 4.24Å; F56-I59 HydrophobicContact CG-CG1 4.37Å; F56-I59 VanDerWaalsContact O-CG1 3.22Å; F56-I59 WeakPolarHBondContact O-CG1 3.3Å
57E50.2Low66.6Low33 Ų3361.2 Ų61.215%0.15433%0.328CS..THydrogen-bonded Turntrans-77.8-45.5-163.9-63.9179.317000113.2G55 R197 T199G55-E57 PolarHBondContact O-N 3.18Å; E57-R197 WeakPolarHBondContact OE1-CD 3.37Å; E57-R197 IonicContact OE1-NE 2.92Å; E57-R197 IonicContact OE1-NH1 3.85Å; E57-R197 PolarHBondContact OE1-NH1 2.75Å; E57-T199 HydrophobicContact CB-CG2 4.3Å; E57-T199 HydrophobicContact CG-CG2 3.68Å; E57-T199 WeakPolarHBondContact OE1-CG2 3.42Å
58A51.7Low67.6Low53 Ų5359.1 Ų59.144%0.43831%0.313SS..THydrogen-bonded Turntrans-115.452.4175.800000110R48 E60R48-A58 WeakPolarHBondContact CB-O 3.2Å; R48-A58 CarbonylContact O-C 3.42Å; A58-E60 VanDerWaalsContact C-N 3.29Å; A58-E60 PolarHBondContact O-N 3.09Å
59I58.2Low68.7Low52 Ų5254 Ų5427%0.26729%0.294SS..  trans-55.1101.5175.8-48.5173.7000107.9F56 L61 T105 R106F56-I59 HydrophobicContact CB-CD1 3.58Å; F56-I59 HydrophobicContact CB-CG1 3.57Å; F56-I59 HydrophobicContact CD1-CD1 4.28Å; F56-I59 HydrophobicContact CD1-CG1 4.25Å; F56-I59 HydrophobicContact CG-CD1 4.24Å; F56-I59 HydrophobicContact CG-CG1 4.37Å; F56-I59 VanDerWaalsContact O-CG1 3.22Å; F56-I59 WeakPolarHBondContact O-CG1 3.3Å; I59-L61 HydrophobicContact CG2-CB 4.18Å; I59-T105 VanDerWaalsContact O-CA 3.28Å; I59-T105 WeakPolarHBondContact O-CA 3.48Å; I59-R106 PolarHBondContact O-N 2.9Å
60E71.5Confident70.1Confident14 Ų1454.2 Ų54.27%0.06529%0.293CS..EExtended strand (participates in β ladder)trans-11688.5158.7-60.4-156.4125.500103.8V47 R48 A58 R103 L104 T105V47-E60 WeakPolarHBondContact CA-O 3.42Å; R48-E60 HydrophobicContact CB-CB 4.4Å; R48-E60 IonicContact CZ-OE2 3.97Å; R48-E60 PolarHBondContact N-O 3.2Å; R48-E60 IonicContact NE-OE2 3.51Å; R48-E60 IonicContact NH1-OE2 3.44Å; R48-E60 PolarHBondContact NH1-OE2 2.91Å; A58-E60 VanDerWaalsContact C-N 3.29Å; A58-E60 PolarHBondContact O-N 3.09Å; E60-R103 VanDerWaalsContact CD-NH2 3.29Å; E60-R103 IonicContact OE1-CZ 2.83Å; E60-R103 IonicContact OE1-NE 2.6Å; E60-R103 IonicContact OE1-NH2 2.82Å; E60-R103 PolarHBondContact OE1-NH2 3Å; E60-R103 IonicContact OE2-NH2 3.47Å; E60-R103 PolarHBondContact OE2-NH2 2.98Å; E60-L104 WeakPolarHBondContact CA-O 3.27Å; E60-T105 PolarHBondContact OE1-OG1 2.99Å
61L81.4Confident71.6Confident45 Ų4553.8 Ų53.824%0.23629%0.29CS..EExtended strand (participates in β ladder)trans-89.8118.2169.6-179.361.7000107.3V44 V47 I59 L63 R103 L104V44-L61 HydrophobicContact CG1-CD1 4.24Å; V47-L61 HydrophobicContact CG2-CD1 3.88Å; I59-L61 HydrophobicContact CG2-CB 4.18Å; L61-L63 HydrophobicContact CD1-CD2 3.8Å; L61-L63 HydrophobicContact CD1-CG 4.3Å; L61-L63 HydrophobicContact CD2-CD1 4.24Å; L61-L63 HydrophobicContact CD2-CD2 4.42Å; L61-L63 HydrophobicContact CD2-CG 4.29Å; L61-L63 HydrophobicContact CG-CD2 4.11Å; L61-L63 HydrophobicContact CG-CG 4.06Å; L61-R103 CarbonylContact O-C 3.59Å; L61-R103 VanDerWaalsContact O-CA 3.3Å; L61-R103 WeakPolarHBondContact O-CA 3.23Å; L61-L104 HydrophobicContact CB-CB 4.32Å; L61-L104 HydrophobicContact CD2-CD1 4.07Å; L61-L104 PolarHBondContact N-O 2.83Å; L61-L104 PolarHBondContact O-N 3.4Å
62E86.3Confident73.2Confident27 Ų2754.2 Ų54.213%0.12628%0.277CS..EExtended strand (participates in β ladder)trans-118.7114.5174.5-174.6172.5167.500109.6C45 N46 R101 L102C45-E62 HydrophobicContact CB-CG 4.17Å; C45-E62 PolarHBondContact N-O 3.04Å; N46-E62 HydrophobicContact CB-CB 3.92Å; N46-E62 PolarHBondContact N-O 3.18Å; N46-E62 PolarHBondContact O-N 3.32Å; E62-R101 HydrophobicContact CG-CG 3.9Å; E62-R101 WeakPolarHBondContact OE1-CD 3.42Å; E62-R101 IonicContact OE1-CZ 3.15Å; E62-R101 IonicContact OE1-NE 3.99Å; E62-R101 PolarHBondContact OE1-NE 2.94Å; E62-R101 IonicContact OE1-NH1 3.81Å; E62-R101 IonicContact OE1-NH2 3.64Å; E62-R101 PolarHBondContact OE1-NH2 3.5Å; E62-R101 VanDerWaalsContact OE1-NH2 3.08Å; E62-R101 IonicContact OE2-CZ 3.24Å; E62-R101 VanDerWaalsContact OE2-CZ 3.31Å; E62-R101 IonicContact OE2-NE 2.85Å; E62-R101 PolarHBondContact OE2-NE 3.39Å; E62-R101 IonicContact OE2-NH2 3.97Å; E62-R101 PolarHBondContact OE2-NH2 2.91Å; E62-L102 WeakPolarHBondContact CA-O 3.5Å
63L90.6Very high75Confident36 Ų3651.8 Ų51.819%0.18826%0.262CS..EExtended strand (participates in β ladder)trans-108.9135.6175.5-55.5178.8000109.1Q43 V44 L61 L65 R101 L102Q43-L63 CarbonylContact O-C 3.47Å; Q43-L63 WeakPolarHBondContact O-CA 3.31Å; V44-L63 HydrophobicContact CB-CD2 4.22Å; V44-L63 HydrophobicContact CG1-CD2 4.31Å; V44-L63 HydrophobicContact CG2-CD2 3.73Å; L61-L63 HydrophobicContact CD1-CD2 3.8Å; L61-L63 HydrophobicContact CD1-CG 4.3Å; L61-L63 HydrophobicContact CD2-CD1 4.24Å; L61-L63 HydrophobicContact CD2-CD2 4.42Å; L61-L63 HydrophobicContact CD2-CG 4.29Å; L61-L63 HydrophobicContact CG-CD2 4.11Å; L61-L63 HydrophobicContact CG-CG 4.06Å; L63-L65 HydrophobicContact CB-CD2 4.05Å; L63-L65 HydrophobicContact CB-CG 4.39Å; L63-R101 CarbonylContact O-C 3.52Å; L63-R101 WeakPolarHBondContact O-CA 3.49Å; L63-L102 HydrophobicContact CB-CB 4.38Å; L63-L102 HydrophobicContact CD1-CD2 4.38Å; L63-L102 PolarHBondContact N-O 3.37Å; L63-L102 PolarHBondContact O-N 3.05Å
64L92.3Very high76.9Confident29 Ų2946 Ų4615%0.15224%0.235CC..EExtended strand (participates in β ladder)trans-96.2126.6160.9-70.8179.9000108.7S42 Q43 C45 E99 V100 R101 T117S42-L64 CarbonylContact C-O 3.56Å; S42-L64 VanDerWaalsContact CA-O 3.3Å; S42-L64 WeakPolarHBondContact CA-O 3.36Å; Q43-L64 HydrophobicContact CB-CB 4.44Å; Q43-L64 PolarHBondContact N-O 2.94Å; Q43-L64 PolarHBondContact O-N 2.88Å; C45-L64 HydrophobicContact CB-CG 4.46Å; C45-L64 WeakPolarHBondContact SG-CD1 3.31Å; C45-L64 WeakPolarHBondContact SG-CG 3.46Å; L64-E99 HydrophobicContact CB-CG 4.43Å; L64-E99 HydrophobicContact CD2-CG 4.24Å; L64-V100 CarbonylContact C-O 3.53Å; L64-V100 WeakPolarHBondContact CA-O 3.28Å; L64-R101 HydrophobicContact CD2-CB 3.9Å; L64-R101 HydrophobicContact CD2-CG 4.4Å; L64-T117 HydrophobicContact CD2-CG2 3.53Å
65L94.2Very high78.9Confident22 Ų2239.1 Ų39.112%0.11520%0.198CC..EExtended strand (participates in β ladder)trans-120.8125.9-177.2-52.8177.1000108V39 S41 L63 V67 E99 V100 L102V39-L65 HydrophobicContact CG1-CB 4.27Å; V39-L65 HydrophobicContact CG1-CD2 4.23Å; S41-L65 WeakPolarHBondContact O-CA 3.42Å; L63-L65 HydrophobicContact CB-CD2 4.05Å; L63-L65 HydrophobicContact CB-CG 4.39Å; L65-V67 HydrophobicContact CB-CG2 3.73Å; L65-V67 PolarHBondContact O-N 3.48Å; L65-E99 CarbonylContact O-C 3.51Å; L65-E99 WeakPolarHBondContact O-CA 3.45Å; L65-V100 HydrophobicContact CB-CB 4.45Å; L65-V100 PolarHBondContact N-O 3.15Å; L65-V100 PolarHBondContact O-N 3.42Å; L65-L102 HydrophobicContact CD1-CB 3.97Å; L65-L102 HydrophobicContact CD1-CD2 4.06Å
66D95.2Very high81Confident54 Ų5439.5 Ų39.529%0.28920%0.2SC..EExtended strand (participates in β ladder)trans-82.1106.9165-176.921.1000108.5V39 K40 S41V39-D66 CarbonylContact C-O 3.52Å; V39-D66 WeakPolarHBondContact CA-O 3.32Å; K40-D66 HydrophobicContact CB-CB 4.18Å; K40-D66 WeakPolarHBondContact CD-OD2 3.44Å; K40-D66 PolarHBondContact N-O 2.84Å; S41-D66 PolarHBondContact O-N 2.91Å; S41-D66 WeakPolarHBondContact OG-CB 3.31Å
67V94Very high83.1Confident15 Ų1533.6 Ų33.69%0.09117%0.173CC..EExtended strand (participates in β ladder)trans-109.7133.9-172.4-177.70000110.1P37 V38 V39 L65 S97 G98 V100P37-V67 HydrophobicContact CB-CG1 3.49Å; P37-V67 VanDerWaalsContact CB-CG1 3.49Å; V38-V67 WeakPolarHBondContact O-CA 3.46Å; V39-V67 HydrophobicContact CG2-CG2 4.47Å; L65-V67 HydrophobicContact CB-CG2 3.73Å; L65-V67 PolarHBondContact O-N 3.48Å; V67-S97 VanDerWaalsContact O-CA 3.29Å; V67-S97 WeakPolarHBondContact O-CA 3.32Å; V67-G98 PolarHBondContact N-O 3.14Å; V67-G98 VanDerWaalsContact N-O 3.09Å; V67-G98 PolarHBondContact O-N 2.77Å; V67-V100 HydrophobicContact CB-CG2 3.99Å; V67-V100 HydrophobicContact CG2-CB 4.12Å; V67-V100 HydrophobicContact CG2-CG2 3.75Å
68E93.6Very high84.8Confident23 Ų2333.5 Ų33.511%0.10717%0.174CC..EExtended strand (participates in β ladder)trans-130.4127173.4-172.4171.9-123.900111.4P37 V38 K40 H70 R95 I96P37-E68 CarbonylContact C-O 3.55Å; P37-E68 WeakPolarHBondContact CA-O 3.32Å; V38-E68 PolarHBondContact N-O 2.96Å; V38-E68 PolarHBondContact O-N 2.74Å; K40-E68 WeakPolarHBondContact CE-OE2 3.27Å; K40-E68 IonicContact NZ-OE1 2.7Å; K40-E68 PolarHBondContact NZ-OE1 2.86Å; K40-E68 IonicContact NZ-OE2 2.75Å; K40-E68 PolarHBondContact NZ-OE2 3.17Å; E68-H70 VanDerWaalsContact CG-NE2 3.27Å; E68-H70 WeakPolarHBondContact CG-NE2 3.37Å; E68-H70 IonicContact OE1-CE1 3.54Å; E68-H70 IonicContact OE1-NE2 2.77Å; E68-H70 IonicContact OE2-CE1 3.14Å; E68-H70 IonicContact OE2-NE2 3.16Å; E68-H70 PolarHBondContact OE2-NE2 3.18Å; E68-H70 VanDerWaalsContact OE2-NE2 3.14Å; E68-R95 IonicContact OE1-CZ 3.92Å; E68-R95 IonicContact OE1-NE 3.99Å; E68-R95 PolarHBondContact OE1-NE 2.85Å; E68-R95 IonicContact OE1-NH2 3.66Å; E68-R95 PolarHBondContact OE1-NH2 2.88Å; E68-I96 CarbonylContact C-O 3.55Å; E68-I96 WeakPolarHBondContact CA-O 3.44Å
69Y90.7Very high86.1Confident28 Ų2831 Ų3111%0.1115%0.154CC..EExtended strand (participates in β ladder)trans-120.1129.4178.9168.7-92.1000110.3V32 H35 P37 G71 F73 R95 I96V32-Y69 PolarHBondContact O-OH 3.24Å; H35-Y69 VanDerWaalsContact O-CE2 3.28Å; H35-Y69 WeakPolarHBondContact O-CE2 2.86Å; P37-Y69 HydrophobicContact CG-CD2 4.02Å; Y69-G71 VanDerWaalsContact OH-CA 3.31Å; Y69-G71 WeakPolarHBondContact OH-CA 3.17Å; Y69-G71 PolarHBondContact OH-O 3.02Å; Y69-F73 HydrophobicContact CE1-CB 4.27Å; Y69-R95 VanDerWaalsContact O-CA 3.28Å; Y69-R95 WeakPolarHBondContact O-CA 3.46Å; Y69-I96 HydrophobicContact CD1-CG1 4.47Å; Y69-I96 PolarHBondContact N-O 2.7Å; Y69-I96 PolarHBondContact O-N 3.35Å
70H87.7Confident87.1Confident89 Ų8929.4 Ų29.441%0.41215%0.146SC..  trans-123.824.7176.9-58.7-80.7000112.3E68 E72 S94 R95E68-H70 VanDerWaalsContact CG-NE2 3.27Å; E68-H70 WeakPolarHBondContact CG-NE2 3.37Å; E68-H70 IonicContact OE1-CE1 3.54Å; E68-H70 IonicContact OE1-NE2 2.77Å; E68-H70 IonicContact OE2-CE1 3.14Å; E68-H70 IonicContact OE2-NE2 3.16Å; E68-H70 PolarHBondContact OE2-NE2 3.18Å; E68-H70 VanDerWaalsContact OE2-NE2 3.14Å; H70-E72 PolarHBondContact O-N 3.42Å; H70-S94 WeakPolarHBondContact CA-O 3.4Å; H70-R95 VanDerWaalsContact CE1-CD 3.46Å; H70-R95 WeakPolarHBondContact CE1-CD 3.18Å
71G83.8Confident87.1Confident3 Ų329.4 Ų29.43%0.03115%0.148CC..SBendtrans-77.23.4-173.200000115.3G33 Y69G33-G71 WeakPolarHBondContact CA-O 3.41Å; Y69-G71 VanDerWaalsContact OH-CA 3.31Å; Y69-G71 WeakPolarHBondContact OH-CA 3.17Å; Y69-G71 PolarHBondContact OH-O 3.02Å
72E84.9Confident86.5Confident99 Ų9932.4 Ų32.446%0.46316%0.163SC..  trans62.943.5171.9-63.6-155.2131.700114.8H70 E74 K92H70-E72 PolarHBondContact O-N 3.42Å; E72-E74 PolarHBondContact O-N 3.36Å; E72-E74 VanDerWaalsContact O-N 3.13Å; E72-K92 VanDerWaalsContact CB-CE 3.42Å; E72-K92 WeakPolarHBondContact OE1-CE 3.07Å; E72-K92 IonicContact OE1-NZ 2.68Å; E72-K92 PolarHBondContact OE1-NZ 2.93Å; E72-K92 WeakPolarHBondContact OE2-CE 3.44Å; E72-K92 IonicContact OE2-NZ 2.81Å; E72-K92 PolarHBondContact OE2-NZ 2.84Å
73F86.5Confident85.7Confident31 Ų3137.7 Ų37.714%0.13619%0.191CC..EExtended strand (participates in β ladder)trans-48.2120.4174.5170.3-86.2000111.3M1 L30 D31 V32 Y69 L75 K92 V93M1-F73 HydrophobicContact SD-CE2 4.35Å; L30-F73 HydrophobicContact CD1-CE1 4.49Å; L30-F73 HydrophobicContact CD1-CE2 3.49Å; L30-F73 VanDerWaalsContact CD1-CE2 3.49Å; L30-F73 HydrophobicContact CD1-CZ 3.43Å; L30-F73 VanDerWaalsContact CD1-CZ 3.43Å; D31-F73 CarbonylContact O-C 3.6Å; D31-F73 WeakPolarHBondContact O-CA 3.28Å; V32-F73 HydrophobicContact CG1-CD2 4.32Å; V32-F73 HydrophobicContact CG1-CE2 4.32Å; Y69-F73 HydrophobicContact CE1-CB 4.27Å; F73-L75 HydrophobicContact CE1-CB 4.17Å; F73-K92 CarbonylContact O-C 3.44Å; F73-K92 VanDerWaalsContact O-CA 3.32Å; F73-K92 WeakPolarHBondContact O-CA 3.14Å; F73-V93 HydrophobicContact CB-CB 4.26Å; F73-V93 HydrophobicContact CD1-CB 4.13Å; F73-V93 HydrophobicContact CD1-CG2 3.85Å; F73-V93 PolarHBondContact N-O 2.94Å; F73-V93 PolarHBondContact O-N 3.03Å
74E90Very high84.6Confident38 Ų3837.5 Ų37.518%0.17819%0.189CC..EExtended strand (participates in β ladder)trans-121.6130.6-176.4-170.7-177.8-138.700111D31 E72 R90D31-E74 HydrophobicContact CB-CB 4.28Å; D31-E74 PolarHBondContact N-O 3.38Å; D31-E74 PolarHBondContact O-N 2.82Å; E72-E74 PolarHBondContact O-N 3.36Å; E72-E74 VanDerWaalsContact O-N 3.13Å; E74-R90 HydrophobicContact CG-CG 4.01Å; E74-R90 WeakPolarHBondContact OE1-CD 3.39Å; E74-R90 WeakPolarHBondContact OE1-CG 3.29Å; E74-R90 IonicContact OE1-CZ 3.31Å; E74-R90 VanDerWaalsContact OE1-CZ 3.31Å; E74-R90 IonicContact OE1-NE 3.34Å; E74-R90 PolarHBondContact OE1-NE 2.86Å; E74-R90 IonicContact OE1-NH1 2.74Å; E74-R90 PolarHBondContact OE1-NH1 2.91Å; E74-R90 IonicContact OE2-NH1 3.9Å
75L88.5Confident83.4Confident0 Ų039.4 Ų39.40%021%0.205CC..EExtended strand (participates in β ladder)trans-123.5119.7175.4179.671.3000109.8F9 I27 L30 F73 L77 V91 F146F9-L75 HydrophobicContact CE2-CD2 3.91Å; F9-L75 HydrophobicContact CZ-CD2 3.63Å; I27-L75 HydrophobicContact CG1-CD1 4.29Å; I27-L75 HydrophobicContact CG2-CD1 3.59Å; L30-L75 HydrophobicContact CB-CD1 4.3Å; L30-L75 HydrophobicContact CD1-CD1 3.76Å; F73-L75 HydrophobicContact CE1-CB 4.17Å; L75-L77 HydrophobicContact CD1-CD2 4.14Å; L75-L77 HydrophobicContact CD2-CD1 4.2Å; L75-L77 HydrophobicContact CD2-CD2 3.75Å; L75-L77 HydrophobicContact CD2-CG 4.07Å; L75-L77 HydrophobicContact CG-CD2 3.76Å; L75-L77 HydrophobicContact CG-CG 4.02Å; L75-V91 HydrophobicContact CB-CB 4.47Å; L75-V91 PolarHBondContact N-O 2.7Å; L75-V91 PolarHBondContact O-N 3.26Å; L75-F146 HydrophobicContact CD2-CE2 4.38Å; L75-F146 HydrophobicContact CD2-CZ 3.66Å
76V88.2Confident82.2Confident14 Ų1442.3 Ų42.39%0.08522%0.221CC..EExtended strand (participates in β ladder)trans-100.3122.5174.1-175.10000109.4V28 S29 R90V28-V76 HydrophobicContact CB-CB 4.33Å; V28-V76 HydrophobicContact CB-CG1 4.09Å; V28-V76 PolarHBondContact N-O 2.9Å; S29-V76 PolarHBondContact N-O 2.96Å; S29-V76 PolarHBondContact O-N 3.39Å; S29-V76 VanDerWaalsContact OG-CB 3.29Å; S29-V76 WeakPolarHBondContact OG-CB 3.08Å; S29-V76 WeakPolarHBondContact OG-CG2 3.39Å; V76-R90 HydrophobicContact CG2-CG 4.35Å
77L86.2Confident81.3Confident0 Ų039.8 Ų39.80%021%0.207CC..EExtended strand (participates in β ladder)trans-113.3139.8-178.8-58.5177.7000110.2F9 I25 R26 I27 L75 L79 C88 L89 V91F9-L77 HydrophobicContact CE1-CD1 4.17Å; F9-L77 HydrophobicContact CE2-CD2 3.98Å; F9-L77 HydrophobicContact CZ-CD1 3.98Å; F9-L77 HydrophobicContact CZ-CD2 4.15Å; I25-L77 HydrophobicContact CG2-CD1 4.2Å; I25-L77 HydrophobicContact CG2-CD2 4.14Å; R26-L77 CarbonylContact O-C 3.55Å; R26-L77 VanDerWaalsContact O-CA 3.3Å; R26-L77 WeakPolarHBondContact O-CA 3.34Å; I27-L77 HydrophobicContact CB-CD2 4.38Å; I27-L77 HydrophobicContact CG1-CD2 3.8Å; L75-L77 HydrophobicContact CD1-CD2 4.14Å; L75-L77 HydrophobicContact CD2-CD1 4.2Å; L75-L77 HydrophobicContact CD2-CD2 3.75Å; L75-L77 HydrophobicContact CD2-CG 4.07Å; L75-L77 HydrophobicContact CG-CD2 3.76Å; L75-L77 HydrophobicContact CG-CG 4.02Å; L77-L79 HydrophobicContact CB-CD2 3.88Å; L77-L79 HydrophobicContact CD1-CD2 4.36Å; L77-C88 WeakPolarHBondContact O-CA 3.42Å; L77-L89 HydrophobicContact CB-CB 4.36Å; L77-L89 HydrophobicContact CD1-CD2 4.47Å; L77-L89 PolarHBondContact N-O 2.82Å; L77-L89 PolarHBondContact O-N 3.31Å; L77-V91 HydrophobicContact CD1-CG2 4.45Å
78N84.7Confident80.6Confident32 Ų3241.6 Ų41.617%0.17122%0.22CC..EExtended strand (participates in β ladder)trans-104.3117.3162-170.222.2000108.2R26 V28 A87R26-N78 HydrophobicContact CB-CB 4.39Å; R26-N78 PolarHBondContact N-O 3.37Å; R26-N78 PolarHBondContact O-N 3.34Å; V28-N78 HydrophobicContact CG2-CB 3.71Å; N78-A87 CarbonylContact C-O 3.56Å; N78-A87 WeakPolarHBondContact CA-O 3.32Å; N78-A87 PolarHBondContact OD1-O 3.29Å
79L80.1Confident80.2Confident1 Ų140.7 Ų40.71%0.00522%0.216CC..EExtended strand (participates in β ladder)trans-100.8127.2-179.9-36.4172.1000108.6L22 I25 L77 A87 L89 L138 I142L22-L79 HydrophobicContact CD2-CB 3.65Å; L22-L79 HydrophobicContact CD2-CD1 4.37Å; I25-L79 HydrophobicContact CB-CD2 4.33Å; I25-L79 HydrophobicContact CG1-CD2 3.99Å; I25-L79 HydrophobicContact CG2-CD2 3.86Å; L77-L79 HydrophobicContact CB-CD2 3.88Å; L77-L79 HydrophobicContact CD1-CD2 4.36Å; L79-A87 HydrophobicContact CB-CB 3.97Å; L79-A87 PolarHBondContact N-O 3.45Å; L79-A87 VanDerWaalsContact O-CB 3.29Å; L79-A87 WeakPolarHBondContact O-CB 3.4Å; L79-A87 PolarHBondContact O-N 2.9Å; L79-L89 HydrophobicContact CD1-CB 3.93Å; L79-L89 HydrophobicContact CD1-CD2 4.2Å; L79-L89 HydrophobicContact CG-CB 4.27Å; L79-L138 HydrophobicContact CD1-CD1 4.21Å; L79-I142 HydrophobicContact CD1-CD1 4.33Å
80V78.4Confident80Confident18 Ų1844.3 Ų44.311%0.10923%0.23CC..EExtended strand (participates in β ladder)trans-98.5112.7173-174.50000106.5L22 Q23 D24L22-V80 CarbonylContact C-O 3.58Å; Q23-V80 HydrophobicContact CB-CG1 4.36Å; Q23-V80 PolarHBondContact N-O 3.05Å; D24-V80 HydrophobicContact CB-CB 3.88Å; D24-V80 HydrophobicContact CB-CG2 3.94Å; D24-V80 PolarHBondContact N-O 3.33Å; D24-V80 PolarHBondContact O-N 3.49Å
81S71.8Confident79.9Confident14 Ų1440.1 Ų40.110%0.09821%0.21CC..EExtended strand (participates in β ladder)trans-101.1170.5174.3720000110.7V21 I83 D84V21-S81 WeakPolarHBondContact O-CA 3.28Å; V21-S81 WeakPolarHBondContact O-CB 3.43Å; S81-I83 PolarHBondContact O-N 3.37Å; S81-I83 PolarHBondContact OG-N 3.06Å; S81-D84 WeakPolarHBondContact CA-O 3.49Å; S81-D84 WeakPolarHBondContact CB-O 3.5Å; S81-D84 PolarHBondContact N-O 2.83Å; S81-D84 WeakPolarHBondContact OG-CA 3.28Å; S81-D84 PolarHBondContact OG-N 3.28Å; S81-D84 PolarHBondContact OG-O 3.48Å
82I69.3Low80.2Confident107 Ų10742 Ų4255%0.54922%0.217SC..SBendtrans-64-30.8175.2-55.2170.8000111.4R20 Q23R20-I82 WeakPolarHBondContact O-CD1 3.3Å; Q23-I82 HydrophobicContact CG-CG1 4.14Å
83I69.1Low80.4Confident139 Ų13937.6 Ų37.671%0.71320%0.197SC*.SBendtrans-95-38.9-173-56.7171.7000111.5S81S81-I83 PolarHBondContact O-N 3.37Å; S81-I83 PolarHBondContact OG-N 3.06Å
84D67.3Low80.5Confident31 Ų3138 Ų3817%0.16620%0.204CC..  trans-134128-177-167.9-10.7000110.1S81 N86S81-D84 WeakPolarHBondContact CA-O 3.49Å; S81-D84 WeakPolarHBondContact CB-O 3.5Å; S81-D84 PolarHBondContact N-O 2.83Å; S81-D84 WeakPolarHBondContact OG-CA 3.28Å; S81-D84 PolarHBondContact OG-N 3.28Å; S81-D84 PolarHBondContact OG-O 3.48Å; D84-N86 PolarHBondContact OD1-N 2.99Å; D84-N86 VanDerWaalsContact OD1-N 3.09Å
85S68.1Low80.5Confident69 Ų6939.3 Ų39.348%0.48321%0.208SC..SBendtrans-86.2-5.3-177.655.70000114.3
86N69.1Low80.7Confident83 Ų8341.3 Ų41.344%0.44422%0.218SC..  trans-138.858.1-172.9-71-50.4000113.9D84D84-N86 PolarHBondContact OD1-N 2.99Å; D84-N86 VanDerWaalsContact OD1-N 3.09Å
87A75.6Confident80.9Confident1 Ų141 Ų411%0.00822%0.217CC..EExtended strand (participates in β ladder)trans-83.2116.6173.100000110.8N78 L79 L130 L135N78-A87 CarbonylContact C-O 3.56Å; N78-A87 WeakPolarHBondContact CA-O 3.32Å; N78-A87 PolarHBondContact OD1-O 3.29Å; L79-A87 HydrophobicContact CB-CB 3.97Å; L79-A87 PolarHBondContact N-O 3.45Å; L79-A87 VanDerWaalsContact O-CB 3.29Å; L79-A87 WeakPolarHBondContact O-CB 3.4Å; L79-A87 PolarHBondContact O-N 2.9Å; A87-L130 HydrophobicContact CB-CD1 3.15Å; A87-L130 HydrophobicContact CB-CG 4.44Å; A87-L135 HydrophobicContact CB-CD1 3.98Å
88C79.8Confident81.3Confident53 Ų5341.8 Ų41.836%0.35822%0.224SC..EExtended strand (participates in β ladder)trans-92.7125.8174.3-171.20000110.6L77 K129L77-C88 WeakPolarHBondContact O-CA 3.42Å; C88-K129 PolarHBondContact N-O 2.82Å; C88-K129 CarbonylContact O-C 3.51Å; C88-K129 PolarHBondContact O-N 2.89Å
89L83.6Confident81.8Confident5 Ų544.2 Ų44.23%0.02624%0.235CC..EExtended strand (participates in β ladder)trans-121.6124.9173.5-174.475000109.6L77 L79 V91 I126 V139 I142L77-L89 HydrophobicContact CB-CB 4.36Å; L77-L89 HydrophobicContact CD1-CD2 4.47Å; L77-L89 PolarHBondContact N-O 2.82Å; L77-L89 PolarHBondContact O-N 3.31Å; L79-L89 HydrophobicContact CD1-CB 3.93Å; L79-L89 HydrophobicContact CD1-CD2 4.2Å; L79-L89 HydrophobicContact CG-CB 4.27Å; L89-V91 HydrophobicContact CD2-CG2 3.78Å; L89-V91 HydrophobicContact CG-CG2 3.99Å; L89-I126 HydrophobicContact CD1-CG2 3.45Å; L89-I126 VanDerWaalsContact CD1-CG2 3.45Å; L89-I126 HydrophobicContact CD2-CG2 4.45Å; L89-I126 HydrophobicContact CG-CG2 4.06Å; L89-V139 HydrophobicContact CD1-CG2 4.32Å; L89-I142 HydrophobicContact CD2-CD1 3.14Å; L89-I142 HydrophobicContact CD2-CG1 4.42Å; L89-I142 HydrophobicContact CD2-CG2 4.46Å
90R86.5Confident82.3Confident104 Ų10444.2 Ų44.239%0.39224%0.235SC..EExtended strand (participates in β ladder)trans-106.7119.8175176.4-174-73-130.87.3108.1E74 V76 I126 D127E74-R90 HydrophobicContact CG-CG 4.01Å; E74-R90 WeakPolarHBondContact OE1-CD 3.39Å; E74-R90 WeakPolarHBondContact OE1-CG 3.29Å; E74-R90 IonicContact OE1-CZ 3.31Å; E74-R90 VanDerWaalsContact OE1-CZ 3.31Å; E74-R90 IonicContact OE1-NE 3.34Å; E74-R90 PolarHBondContact OE1-NE 2.86Å; E74-R90 IonicContact OE1-NH1 2.74Å; E74-R90 PolarHBondContact OE1-NH1 2.91Å; E74-R90 IonicContact OE2-NH1 3.9Å; V76-R90 HydrophobicContact CG2-CG 4.35Å; R90-I126 CarbonylContact O-C 3.6Å; R90-I126 VanDerWaalsContact O-CA 3.32Å; R90-I126 WeakPolarHBondContact O-CA 3.47Å; R90-D127 HydrophobicContact CB-CB 4.31Å; R90-D127 PolarHBondContact N-O 2.77Å; R90-D127 PolarHBondContact O-N 3.32Å
91V87.3Confident82.9Confident0 Ų045.5 Ų45.50%024%0.237CC..EExtended strand (participates in β ladder)trans-112.9108.8-179.2-179.30000108L75 L77 L89 F124 I126 I142 F146L75-V91 HydrophobicContact CB-CB 4.47Å; L75-V91 PolarHBondContact N-O 2.7Å; L75-V91 PolarHBondContact O-N 3.26Å; L77-V91 HydrophobicContact CD1-CG2 4.45Å; L89-V91 HydrophobicContact CD2-CG2 3.78Å; L89-V91 HydrophobicContact CG-CG2 3.99Å; V91-F124 HydrophobicContact CG1-CD1 4.13Å; V91-I126 HydrophobicContact CB-CG1 4.47Å; V91-I126 HydrophobicContact CG1-CD1 4.15Å; V91-I126 HydrophobicContact CG1-CG1 4.13Å; V91-I126 HydrophobicContact CG2-CD1 4.4Å; V91-I126 HydrophobicContact CG2-CG1 4.39Å; V91-I126 HydrophobicContact CG2-CG2 4.37Å; V91-I142 HydrophobicContact CG2-CG2 4.15Å; V91-F146 HydrophobicContact CG1-CE2 4.04Å
92K89.3Confident83.7Confident42 Ų4246.6 Ų46.618%0.18324%0.242CC..EExtended strand (participates in β ladder)trans-105.1130.9175.9-165.5179-169.6-176.30109.2E72 F73 F124 D125E72-K92 VanDerWaalsContact CB-CE 3.42Å; E72-K92 WeakPolarHBondContact OE1-CE 3.07Å; E72-K92 IonicContact OE1-NZ 2.68Å; E72-K92 PolarHBondContact OE1-NZ 2.93Å; E72-K92 WeakPolarHBondContact OE2-CE 3.44Å; E72-K92 IonicContact OE2-NZ 2.81Å; E72-K92 PolarHBondContact OE2-NZ 2.84Å; F73-K92 CarbonylContact O-C 3.44Å; F73-K92 VanDerWaalsContact O-CA 3.32Å; F73-K92 WeakPolarHBondContact O-CA 3.14Å; K92-F124 CarbonylContact O-C 3.57Å; K92-F124 WeakPolarHBondContact O-CA 3.19Å; K92-D125 WeakPolarHBondContact CA-O 3.39Å; K92-D125 HydrophobicContact CB-CB 4.22Å; K92-D125 VanDerWaalsContact CB-O 3.28Å; K92-D125 WeakPolarHBondContact CB-O 3.4Å; K92-D125 PolarHBondContact N-O 3.44Å; K92-D125 PolarHBondContact O-N 2.96Å
93V89.3Confident84.4Confident7 Ų743.3 Ų43.34%0.04222%0.223CC..EExtended strand (participates in β ladder)trans-101.198169.8-178.40000106.3F73 I96 I122 F124F73-V93 HydrophobicContact CB-CB 4.26Å; F73-V93 HydrophobicContact CD1-CB 4.13Å; F73-V93 HydrophobicContact CD1-CG2 3.85Å; F73-V93 PolarHBondContact N-O 2.94Å; F73-V93 PolarHBondContact O-N 3.03Å; V93-I96 HydrophobicContact CG1-CD1 3.82Å; V93-I96 HydrophobicContact CG1-CG1 3.45Å; V93-I96 VanDerWaalsContact CG1-CG1 3.45Å; V93-I122 HydrophobicContact CG1-CG2 3.65Å; V93-F124 HydrophobicContact CG2-CD1 3.84Å; V93-F124 HydrophobicContact CG2-CE1 3.71Å
94S88.7Confident85.1Confident40 Ų4038.7 Ų38.728%0.2820%0.199SC..EExtended strand (participates in β ladder)trans-71.3-38.8-176.251.80000111.2H70 D123H70-S94 WeakPolarHBondContact CA-O 3.4Å; S94-D123 PolarHBondContact N-O 2.83Å; S94-D123 WeakPolarHBondContact OG-CB 3.41Å; S94-D123 PolarHBondContact OG-O 2.87Å
95R90.3Very high85.6Confident66 Ų6637.5 Ų37.525%0.24919%0.193CC..EExtended strand (participates in β ladder)trans-144.4137.6-176.5-175.5175.7172.1-111.2-1.8112.4E68 Y69 H70 S97 I122 D123E68-R95 IonicContact OE1-CZ 3.92Å; E68-R95 IonicContact OE1-NE 3.99Å; E68-R95 PolarHBondContact OE1-NE 2.85Å; E68-R95 IonicContact OE1-NH2 3.66Å; E68-R95 PolarHBondContact OE1-NH2 2.88Å; Y69-R95 VanDerWaalsContact O-CA 3.28Å; Y69-R95 WeakPolarHBondContact O-CA 3.46Å; H70-R95 VanDerWaalsContact CE1-CD 3.46Å; H70-R95 WeakPolarHBondContact CE1-CD 3.18Å; R95-S97 PolarHBondContact NH2-OG 3.45Å; R95-I122 WeakPolarHBondContact O-CA 3.4Å; R95-D123 HydrophobicContact CB-CB 4.11Å; R95-D123 IonicContact NH1-OD2 3.08Å; R95-D123 PolarHBondContact O-N 2.82Å
96I91.9Very high86Confident41 Ų4136.1 Ų36.121%0.2118%0.177CC..EExtended strand (participates in β ladder)trans-126.8123165.7-54.6178.1000107.4E68 Y69 V93 F116 P120 R121 I122E68-I96 CarbonylContact C-O 3.55Å; E68-I96 WeakPolarHBondContact CA-O 3.44Å; Y69-I96 HydrophobicContact CD1-CG1 4.47Å; Y69-I96 PolarHBondContact N-O 2.7Å; Y69-I96 PolarHBondContact O-N 3.35Å; V93-I96 HydrophobicContact CG1-CD1 3.82Å; V93-I96 HydrophobicContact CG1-CG1 3.45Å; V93-I96 VanDerWaalsContact CG1-CG1 3.45Å; I96-F116 HydrophobicContact CG2-CZ 4.01Å; I96-P120 HydrophobicContact CG2-CB 4.2Å; I96-R121 WeakPolarHBondContact CA-O 3.47Å; I96-I122 HydrophobicContact CG1-CG2 4.35Å; I96-I122 HydrophobicContact CG2-CG1 4.47Å
97S93.6Very high86.1Confident9 Ų937.4 Ų37.46%0.06318%0.184CC..EExtended strand (participates in β ladder)trans-136.1138175.568.80000111.8V67 R95 R121V67-S97 VanDerWaalsContact O-CA 3.29Å; V67-S97 WeakPolarHBondContact O-CA 3.32Å; R95-S97 PolarHBondContact NH2-OG 3.45Å; S97-R121 PolarHBondContact N-O 3.49Å; S97-R121 PolarHBondContact O-N 3.18Å
98G94Very high85.7Confident16 Ų1639.7 Ų39.717%0.16520%0.199CC..EExtended strand (participates in β ladder)trans171.7169.6172.100000112.9V67V67-G98 PolarHBondContact N-O 3.14Å; V67-G98 VanDerWaalsContact N-O 3.09Å; V67-G98 PolarHBondContact O-N 2.77Å
99E93.9Very high85.4Confident83 Ų8337.5 Ų37.539%0.38818%0.183SC..EExtended strand (participates in β ladder)trans-76.9129.3176.9-175.9-17378.400110.8L64 L65 F116 T117L64-E99 HydrophobicContact CB-CG 4.43Å; L64-E99 HydrophobicContact CD2-CG 4.24Å; L65-E99 CarbonylContact O-C 3.51Å; L65-E99 WeakPolarHBondContact O-CA 3.45Å; E99-F116 VanDerWaalsContact O-CA 3.26Å; E99-F116 WeakPolarHBondContact O-CA 3.39Å; E99-T117 HydrophobicContact CG-CG2 4.24Å; E99-T117 PolarHBondContact O-N 2.91Å; E99-T117 PolarHBondContact O-OG1 3.33Å; E99-T117 VanDerWaalsContact OE1-CB 3.31Å; E99-T117 WeakPolarHBondContact OE1-CB 3.47Å; E99-T117 VanDerWaalsContact OE1-CG2 3.3Å; E99-T117 WeakPolarHBondContact OE1-CG2 3.28Å; E99-T117 PolarHBondContact OE1-OG1 3.28Å
100V91.8Very high85Confident0 Ų038.5 Ų38.50%019%0.19CC..EExtended strand (participates in β ladder)trans-118.6129.8-177.2179.60000109.8L64 L65 V67 F114 F116L64-V100 CarbonylContact C-O 3.53Å; L64-V100 WeakPolarHBondContact CA-O 3.28Å; L65-V100 HydrophobicContact CB-CB 4.45Å; L65-V100 PolarHBondContact N-O 3.15Å; L65-V100 PolarHBondContact O-N 3.42Å; V67-V100 HydrophobicContact CB-CG2 3.99Å; V67-V100 HydrophobicContact CG2-CB 4.12Å; V67-V100 HydrophobicContact CG2-CG2 3.75Å; V100-F114 HydrophobicContact CB-CE2 3.96Å; V100-F114 HydrophobicContact CB-CZ 4.08Å; V100-F114 HydrophobicContact CG1-CD1 4.05Å; V100-F114 HydrophobicContact CG1-CD2 3.24Å; V100-F114 HydrophobicContact CG1-CE1 3.85Å; V100-F114 HydrophobicContact CG1-CE2 3.04Å; V100-F114 HydrophobicContact CG1-CG 3.76Å; V100-F114 HydrophobicContact CG1-CZ 3.36Å; V100-F114 HydrophobicContact CG2-CE1 4.3Å; V100-F114 HydrophobicContact CG2-CE2 3.97Å; V100-F114 HydrophobicContact CG2-CZ 3.6Å; V100-F116 HydrophobicContact CG2-CD1 3.48Å; V100-F116 VanDerWaalsContact CG2-CD1 3.48Å; V100-F116 HydrophobicContact CG2-CE1 3.37Å; V100-F116 HydrophobicContact CG2-CG 4.22Å; V100-F116 HydrophobicContact CG2-CZ 4.04Å
101R89.8Confident84.5Confident45 Ų4534.1 Ų34.117%0.1717%0.174CC..EExtended strand (participates in β ladder)trans-84.3114.8161.3-175.4-175.2175.9162.712.2111.1E62 L63 L64 R103 F114 A115 T117E62-R101 HydrophobicContact CG-CG 3.9Å; E62-R101 WeakPolarHBondContact OE1-CD 3.42Å; E62-R101 IonicContact OE1-CZ 3.15Å; E62-R101 IonicContact OE1-NE 3.99Å; E62-R101 PolarHBondContact OE1-NE 2.94Å; E62-R101 IonicContact OE1-NH1 3.81Å; E62-R101 IonicContact OE1-NH2 3.64Å; E62-R101 PolarHBondContact OE1-NH2 3.5Å; E62-R101 VanDerWaalsContact OE1-NH2 3.08Å; E62-R101 IonicContact OE2-CZ 3.24Å; E62-R101 VanDerWaalsContact OE2-CZ 3.31Å; E62-R101 IonicContact OE2-NE 2.85Å; E62-R101 PolarHBondContact OE2-NE 3.39Å; E62-R101 IonicContact OE2-NH2 3.97Å; E62-R101 PolarHBondContact OE2-NH2 2.91Å; L63-R101 CarbonylContact O-C 3.52Å; L63-R101 WeakPolarHBondContact O-CA 3.49Å; L64-R101 HydrophobicContact CD2-CB 3.9Å; L64-R101 HydrophobicContact CD2-CG 4.4Å; R101-R103 VanDerWaalsContact NH2-NH1 3.2Å; R101-F114 WeakPolarHBondContact O-CA 3.39Å; R101-A115 PolarHBondContact N-O 2.91Å; R101-A115 PolarHBondContact O-N 3.34Å; R101-A115 VanDerWaalsContact O-N 3.1Å; R101-T117 HydrophobicContact CB-CG2 4.11Å
102L89.1Confident84.3Confident37 Ų3736.8 Ų36.819%0.19418%0.184CC..EExtended strand (participates in β ladder)trans-97.9119.9164.2175.862.8000108.6E62 L63 L65 W112E62-L102 WeakPolarHBondContact CA-O 3.5Å; L63-L102 HydrophobicContact CB-CB 4.38Å; L63-L102 HydrophobicContact CD1-CD2 4.38Å; L63-L102 PolarHBondContact N-O 3.37Å; L63-L102 PolarHBondContact O-N 3.05Å; L65-L102 HydrophobicContact CD1-CB 3.97Å; L65-L102 HydrophobicContact CD1-CD2 4.06Å; L102-W112 HydrophobicContact CD1-CE3 3.79Å; L102-W112 HydrophobicContact CD1-CZ3 4.3Å
103R84.8Confident84Confident39 Ų3935.3 Ų35.315%0.14718%0.179CC..EExtended strand (participates in β ladder)trans-120.6125.5176.2-174.4178.8178.4164.1-3.5110.5E60 L61 R101 W112 S113E60-R103 VanDerWaalsContact CD-NH2 3.29Å; E60-R103 IonicContact OE1-CZ 2.83Å; E60-R103 IonicContact OE1-NE 2.6Å; E60-R103 IonicContact OE1-NH2 2.82Å; E60-R103 PolarHBondContact OE1-NH2 3Å; E60-R103 IonicContact OE2-NH2 3.47Å; E60-R103 PolarHBondContact OE2-NH2 2.98Å; L61-R103 CarbonylContact O-C 3.59Å; L61-R103 VanDerWaalsContact O-CA 3.3Å; L61-R103 WeakPolarHBondContact O-CA 3.23Å; R101-R103 VanDerWaalsContact NH2-NH1 3.2Å; R103-W112 CarbonylContact O-C 3.55Å; R103-W112 VanDerWaalsContact O-CA 3.23Å; R103-W112 WeakPolarHBondContact O-CA 3.48Å; R103-S113 PolarHBondContact N-O 3.25Å; R103-S113 PolarHBondContact O-N 3.34Å
104L83.2Confident83.8Confident41 Ų4137.7 Ų37.722%0.21519%0.189CC..EExtended strand (participates in β ladder)trans-103.4123.7166.7-51.9177.5000107E60 L61 W112E60-L104 WeakPolarHBondContact CA-O 3.27Å; L61-L104 HydrophobicContact CB-CB 4.32Å; L61-L104 HydrophobicContact CD2-CD1 4.07Å; L61-L104 PolarHBondContact N-O 2.83Å; L61-L104 PolarHBondContact O-N 3.4Å; L104-W112 HydrophobicContact CD2-CB 3.47Å; L104-W112 VanDerWaalsContact CD2-CB 3.47Å; L104-W112 HydrophobicContact CD2-CG 4.37Å
105T79Confident83.8Confident6 Ų636.1 Ų36.14%0.03718%0.178CC..EExtended strand (participates in β ladder)trans-144.1149.7178.2-178.80000112.7I59 E60 N107 T110 H111I59-T105 VanDerWaalsContact O-CA 3.28Å; I59-T105 WeakPolarHBondContact O-CA 3.48Å; E60-T105 PolarHBondContact OE1-OG1 2.99Å; T105-N107 PolarHBondContact OG1-N 3.14Å; T105-N107 VanDerWaalsContact OG1-N 3.08Å; T105-N107 PolarHBondContact OG1-O 3.37Å; T105-N107 VanDerWaalsContact OG1-O 3.14Å; T105-T110 WeakPolarHBondContact O-CA 3.41Å; T105-H111 WeakPolarHBondContact CG2-CE1 3.47Å; T105-H111 PolarHBondContact N-O 3.42Å; T105-H111 PolarHBondContact O-N 3.41Å
106R75Confident83.9Confident41 Ų4133.8 Ų33.816%0.15517%0.169CC..  trans-102.8-3.5171.9-54.9-174.277.8-162.67.5113.4I59 F109 T110 R200 D530I59-R106 PolarHBondContact O-N 2.9Å; R106-F109 CarbonylContact C-O 3.55Å; R106-F109 CarbonylContact O-C 3.57Å; R106-F109 VanDerWaalsContact O-C 3.23Å; R106-F109 VanDerWaalsContact O-CA 3.26Å; R106-F109 WeakPolarHBondContact O-CA 3.33Å; R106-F109 PolarHBondContact O-N 3.27Å; R106-T110 HydrophobicContact CG-CG2 4.43Å; R106-R200 VanDerWaalsContact CZ-NE 3.29Å; R106-D530 IonicContact CZ-OD1 3.31Å; R106-D530 IonicContact CZ-OD2 2.64Å; R106-D530 IonicContact NH1-OD1 3.78Å; R106-D530 IonicContact NH1-OD2 2.65Å; R106-D530 PolarHBondContact NH1-OD2 2.8Å; R106-D530 VanDerWaalsContact NH2-CG 3.26Å; R106-D530 IonicContact NH2-OD1 3.66Å; R106-D530 PolarHBondContact NH2-OD1 2.89Å; R106-D530 IonicContact NH2-OD2 2.9Å; R106-D530 PolarHBondContact NH2-OD2 3.22Å
107N72.4Confident83.7Confident109 Ų10933.4 Ų33.458%0.58317%0.169SC*.SBendtrans-115.8129.1-178.8-172.222.3000110.5T105 F109T105-N107 PolarHBondContact OG1-N 3.14Å; T105-N107 VanDerWaalsContact OG1-N 3.08Å; T105-N107 PolarHBondContact OG1-O 3.37Å; T105-N107 VanDerWaalsContact OG1-O 3.14Å; N107-F109 VanDerWaalsContact C-N 3.31Å
108P67.2Low83.5Confident50 Ų5040 Ų4033%0.32520%0.199SC..SBendcis-76.1-8.3-2.831.6-35.9000114.9L513 L516P108-L513 HydrophobicContact CB-CD2 3.88Å; P108-L513 WeakPolarHBondContact O-CD2 3.28Å; P108-L516 HydrophobicContact CB-CD1 3.69Å; P108-L516 HydrophobicContact CG-CD1 3.37Å
109F72.4Confident83.3Confident6 Ų643.4 Ų43.43%0.02621%0.21CC..SBendtrans-154.6163.7171.263.7-87.9000109.4R106 N107 H111 L516 H519 F522R106-F109 CarbonylContact C-O 3.55Å; R106-F109 CarbonylContact O-C 3.57Å; R106-F109 VanDerWaalsContact O-C 3.23Å; R106-F109 VanDerWaalsContact O-CA 3.26Å; R106-F109 WeakPolarHBondContact O-CA 3.33Å; R106-F109 PolarHBondContact O-N 3.27Å; N107-F109 VanDerWaalsContact C-N 3.31Å; F109-H111 HydrophobicContact CD2-CB 4.21Å; F109-H111 HydrophobicContact CE2-CB 3.77Å; F109-H111 HydrophobicContact CZ-CB 4.48Å; F109-H111 PolarHBondContact O-N 3.08Å; F109-H111 PolarHBondContact O-ND1 3.42Å; F109-L516 HydrophobicContact CD1-CB 4.42Å; F109-L516 HydrophobicContact CD1-CD1 4.36Å; F109-L516 HydrophobicContact CE1-CB 4.26Å; F109-H519 HydrophobicContact CE1-CB 4.42Å; F109-H519 HydrophobicContact CZ-CB 3.9Å; F109-F522 HydrophobicContact CB-CD2 4.16Å; F109-F522 HydrophobicContact CB-CE2 4.33Å; F109-F522 AromaticContact CD1-CD2 3.96Å; F109-F522 HydrophobicContact CD1-CD2 3.96Å; F109-F522 HydrophobicContact CD2-CB 4.48Å; F109-F522 HydrophobicContact CD2-CD2 4.19Å; F109-F522 HydrophobicContact CE1-CD2 4.41Å; F109-F522 HydrophobicContact CE2-CB 4.33Å; F109-F522 AromaticContact CG-CD2 3.85Å; F109-F522 HydrophobicContact CG-CD2 3.85Å; F109-F522 HydrophobicContact CG-CE2 4.45Å
110T75.2Confident83.2Confident26 Ų2639.8 Ų39.816%0.1619%0.194CC..SBendtrans-63.3114.5178.5-46.70000111.6T105 R106 P165T105-T110 WeakPolarHBondContact O-CA 3.41Å; R106-T110 HydrophobicContact CG-CG2 4.43Å; T110-P165 HydrophobicContact CG2-CB 3.88Å; T110-P165 HydrophobicContact CG2-CG 3.62Å; T110-P165 WeakPolarHBondContact O-CG 3.4Å
111H77Confident83.2Confident12 Ų1248.7 Ų48.76%0.05623%0.228CC..EExtended strand (participates in β ladder)trans-155.8165.6172.665.2-76.9000110.6T105 F109 R162 F163T105-H111 WeakPolarHBondContact CG2-CE1 3.47Å; T105-H111 PolarHBondContact N-O 3.42Å; T105-H111 PolarHBondContact O-N 3.41Å; F109-H111 HydrophobicContact CD2-CB 4.21Å; F109-H111 HydrophobicContact CE2-CB 3.77Å; F109-H111 HydrophobicContact CZ-CB 4.48Å; F109-H111 PolarHBondContact O-N 3.08Å; F109-H111 PolarHBondContact O-ND1 3.42Å; H111-R162 HydrophobicContact CB-CB 4.14Å; H111-R162 VanDerWaalsContact CD2-CD 3.48Å; H111-R162 WeakPolarHBondContact CD2-CD 3.46Å; H111-R162 WeakPolarHBondContact CD2-CG 3.39Å; H111-R162 WeakPolarHBondContact NE2-CD 3.32Å; H111-R162 PolarHBondContact NE2-NE 3.16Å; H111-F163 WeakPolarHBondContact CB-O 3.46Å
112W82.9Confident83.3Confident57 Ų5747.4 Ų47.422%0.21622%0.224CC..EExtended strand (participates in β ladder)trans-119.4156.8162.567.1-79.5000110.9L102 R103 L104 F114 R162 F163 E164L102-W112 HydrophobicContact CD1-CE3 3.79Å; L102-W112 HydrophobicContact CD1-CZ3 4.3Å; R103-W112 CarbonylContact O-C 3.55Å; R103-W112 VanDerWaalsContact O-CA 3.23Å; R103-W112 WeakPolarHBondContact O-CA 3.48Å; L104-W112 HydrophobicContact CD2-CB 3.47Å; L104-W112 VanDerWaalsContact CD2-CB 3.47Å; L104-W112 HydrophobicContact CD2-CG 4.37Å; W112-F114 HydrophobicContact CE3-CB 4.24Å; W112-F114 HydrophobicContact CZ3-CB 3.74Å; W112-R162 WeakPolarHBondContact O-CA 3.28Å; W112-F163 HydrophobicContact CD2-CB 3.73Å; W112-F163 AromaticContact CD2-CD2 3.95Å; W112-F163 HydrophobicContact CD2-CD2 3.95Å; W112-F163 HydrophobicContact CD2-CG 4.15Å; W112-F163 AromaticContact CE2-CD2 3.94Å; W112-F163 AromaticContact CE2-CG 3.7Å; W112-F163 HydrophobicContact CE3-CB 4.47Å; W112-F163 AromaticContact CE3-CD2 3.83Å; W112-F163 HydrophobicContact CE3-CD2 3.83Å; W112-F163 HydrophobicContact CE3-CE2 4.5Å; W112-F163 HydrophobicContact CE3-CG 4.43Å; W112-F163 HydrophobicContact CG-CB 4.02Å; W112-F163 HydrophobicContact CH2-CB 4.32Å; W112-F163 HydrophobicContact CH2-CD1 4.35Å; W112-F163 AromaticContact CH2-CD2 3.68Å; W112-F163 HydrophobicContact CH2-CD2 3.68Å; W112-F163 HydrophobicContact CH2-CE2 4Å; W112-F163 AromaticContact CH2-CG 3.87Å; W112-F163 HydrophobicContact CH2-CG 3.87Å; W112-F163 HydrophobicContact CH2-CZ 4.46Å; W112-F163 HydrophobicContact CZ2-CB 3.54Å; W112-F163 HydrophobicContact CZ2-CD1 4.05Å; W112-F163 AromaticContact CZ2-CD2 3.8Å; W112-F163 HydrophobicContact CZ2-CD2 3.8Å; W112-F163 AromaticContact CZ2-CG 3.54Å; W112-F163 HydrophobicContact CZ2-CG 3.54Å; W112-F163 AromaticContact CZ3-CD2 3.71Å; W112-F163 HydrophobicContact CZ3-CD2 3.71Å; W112-F163 HydrophobicContact CZ3-CE2 4.01Å; W112-F163 HydrophobicContact CZ3-CG 4.32Å; W112-F163 PolarHBondContact N-O 2.94Å; W112-F163 PolarHBondContact O-N 2.79Å; W112-E164 PolarHBondContact NE1-O 2.78Å
113S82Confident83.4Confident10 Ų1049 Ų497%0.0723%0.233CC..EExtended strand (participates in β ladder)trans-139145.1176.564.90000110.3R103 I161R103-S113 PolarHBondContact N-O 3.25Å; R103-S113 PolarHBondContact O-N 3.34Å; S113-I161 WeakPolarHBondContact CA-O 3.19Å; S113-I161 VanDerWaalsContact CB-O 3.28Å; S113-I161 WeakPolarHBondContact CB-O 3.14Å
114F85.6Confident83.6Confident58 Ų5849.2 Ų49.225%0.25424%0.235SC..EExtended strand (participates in β ladder)trans-132.3123.2178.5172.5-79.6000107.8V100 R101 W112 F116 F163V100-F114 HydrophobicContact CB-CE2 3.96Å; V100-F114 HydrophobicContact CB-CZ 4.08Å; V100-F114 HydrophobicContact CG1-CD1 4.05Å; V100-F114 HydrophobicContact CG1-CD2 3.24Å; V100-F114 HydrophobicContact CG1-CE1 3.85Å; V100-F114 HydrophobicContact CG1-CE2 3.04Å; V100-F114 HydrophobicContact CG1-CG 3.76Å; V100-F114 HydrophobicContact CG1-CZ 3.36Å; V100-F114 HydrophobicContact CG2-CE1 4.3Å; V100-F114 HydrophobicContact CG2-CE2 3.97Å; V100-F114 HydrophobicContact CG2-CZ 3.6Å; R101-F114 WeakPolarHBondContact O-CA 3.39Å; W112-F114 HydrophobicContact CE3-CB 4.24Å; W112-F114 HydrophobicContact CZ3-CB 3.74Å; F114-F116 HydrophobicContact CE1-CE2 4.34Å; F114-F163 HydrophobicContact CB-CE2 4.33Å
115A88.9Confident83.8Confident6 Ų651.9 Ų51.95%0.0525%0.25CC..EExtended strand (participates in β ladder)trans-151.9143.6177.800000110.3R101 H154 L156R101-A115 PolarHBondContact N-O 2.91Å; R101-A115 PolarHBondContact O-N 3.34Å; R101-A115 VanDerWaalsContact O-N 3.1Å; A115-H154 CarbonylContact C-O 3.49Å; A115-H154 WeakPolarHBondContact CA-O 3.47Å; A115-L156 HydrophobicContact CB-CD2 4.3Å; A115-L156 HydrophobicContact CB-CG 4.23Å
116F91.6Very high84Confident17 Ų1753.1 Ų53.18%0.07526%0.256CS..EExtended strand (participates in β ladder)trans-67.2138.1168.4-64.5-84.7000110.5I96 E99 V100 F114 Q118 P120 H154 V155 L156I96-F116 HydrophobicContact CG2-CZ 4.01Å; E99-F116 VanDerWaalsContact O-CA 3.26Å; E99-F116 WeakPolarHBondContact O-CA 3.39Å; V100-F116 HydrophobicContact CG2-CD1 3.48Å; V100-F116 VanDerWaalsContact CG2-CD1 3.48Å; V100-F116 HydrophobicContact CG2-CE1 3.37Å; V100-F116 HydrophobicContact CG2-CG 4.22Å; V100-F116 HydrophobicContact CG2-CZ 4.04Å; F114-F116 HydrophobicContact CE1-CE2 4.34Å; F116-Q118 VanDerWaalsContact C-N 3.32Å; F116-Q118 WeakPolarHBondContact CB-O 3.47Å; F116-P120 HydrophobicContact CD1-CB 3.78Å; F116-P120 HydrophobicContact CD1-CG 4.17Å; F116-P120 HydrophobicContact CD2-CB 4.4Å; F116-P120 HydrophobicContact CD2-CG 3.91Å; F116-P120 HydrophobicContact CE1-CB 3.77Å; F116-P120 HydrophobicContact CE1-CG 4.28Å; F116-P120 HydrophobicContact CE2-CB 4.39Å; F116-P120 HydrophobicContact CE2-CG 4.03Å; F116-P120 HydrophobicContact CG-CB 4.11Å; F116-P120 HydrophobicContact CG-CG 3.99Å; F116-P120 HydrophobicContact CZ-CB 4.09Å; F116-P120 HydrophobicContact CZ-CG 4.22Å; F116-H154 HydrophobicContact CD2-CB 4.36Å; F116-H154 WeakPolarHBondContact CD2-O 3.37Å; F116-H154 PolarHBondContact N-O 3.04Å; F116-V155 HydrophobicContact CB-CG2 4.24Å; F116-V155 WeakPolarHBondContact O-CA 3.24Å; F116-L156 PolarHBondContact O-N 3.44Å
117T89.4Confident84.2Confident34 Ų3454.3 Ų54.321%0.20927%0.265CS..SBendtrans-70.8-34.2175.656.40000111.1L64 E99 R101L64-T117 HydrophobicContact CD2-CG2 3.53Å; E99-T117 HydrophobicContact CG-CG2 4.24Å; E99-T117 PolarHBondContact O-N 2.91Å; E99-T117 PolarHBondContact O-OG1 3.33Å; E99-T117 VanDerWaalsContact OE1-CB 3.31Å; E99-T117 WeakPolarHBondContact OE1-CB 3.47Å; E99-T117 VanDerWaalsContact OE1-CG2 3.3Å; E99-T117 WeakPolarHBondContact OE1-CG2 3.28Å; E99-T117 PolarHBondContact OE1-OG1 3.28Å; R101-T117 HydrophobicContact CB-CG2 4.11Å
118Q88.9Confident84.2Confident146 Ų14650 Ų5068%0.68224%0.244SC*.SBendtrans-131.1168.9179.1-57.1-175.721.700110.7F116 P120F116-Q118 VanDerWaalsContact C-N 3.32Å; F116-Q118 WeakPolarHBondContact CB-O 3.47Å; Q118-P120 WeakPolarHBondContact O-CD 3.32Å; Q118-P120 VanDerWaalsContact O-N 3.15Å
119E88.9Confident84Confident88 Ų8854.1 Ų54.141%0.41126%0.256SS..PPolyproline II helixtrans-61.3119.7175.3-176.6171.4169.500109.5R151E119-R151 HydrophobicContact CG-CG 4.32Å; E119-R151 IonicContact OE1-NH1 3.84Å; E119-R151 PolarHBondContact OE1-NH1 2.6Å; E119-R151 WeakPolarHBondContact OE2-CD 3.26Å; E119-R151 IonicContact OE2-CZ 3.92Å; E119-R151 IonicContact OE2-NE 3.46Å; E119-R151 IonicContact OE2-NH1 2.88Å; E119-R151 PolarHBondContact OE2-NH1 3.17Å
120P92.6Very high83.2Confident8 Ų855.2 Ų55.25%0.05226%0.262CS..PPolyproline II helixtrans-68.7154.4-178.327.9-34.4000110.8I96 F116 Q118 I122I96-P120 HydrophobicContact CG2-CB 4.2Å; F116-P120 HydrophobicContact CD1-CB 3.78Å; F116-P120 HydrophobicContact CD1-CG 4.17Å; F116-P120 HydrophobicContact CD2-CB 4.4Å; F116-P120 HydrophobicContact CD2-CG 3.91Å; F116-P120 HydrophobicContact CE1-CB 3.77Å; F116-P120 HydrophobicContact CE1-CG 4.28Å; F116-P120 HydrophobicContact CE2-CB 4.39Å; F116-P120 HydrophobicContact CE2-CG 4.03Å; F116-P120 HydrophobicContact CG-CB 4.11Å; F116-P120 HydrophobicContact CG-CG 3.99Å; F116-P120 HydrophobicContact CZ-CB 4.09Å; F116-P120 HydrophobicContact CZ-CG 4.22Å; Q118-P120 WeakPolarHBondContact O-CD 3.32Å; Q118-P120 VanDerWaalsContact O-N 3.15Å; P120-I122 HydrophobicContact CG-CD1 4.26Å; P120-I122 HydrophobicContact CG-CG1 4.25Å
121R91.9Very high82.1Confident187 Ų18763.3 Ų63.371%0.70629%0.29SS*.EExtended strand (participates in β ladder)trans-75.3127.4168.9-57.6-176.4-178.8-155.92.8108.2I96 S97I96-R121 WeakPolarHBondContact CA-O 3.47Å; S97-R121 PolarHBondContact N-O 3.49Å; S97-R121 PolarHBondContact O-N 3.18Å
122I91.3Very high80.9Confident17 Ų1772.7 Ų72.79%0.08733%0.331CS..EExtended strand (participates in β ladder)trans-132.3120.4-177.2-52.5157.9000108V93 R95 I96 P120 F124 L150V93-I122 HydrophobicContact CG1-CG2 3.65Å; R95-I122 WeakPolarHBondContact O-CA 3.4Å; I96-I122 HydrophobicContact CG1-CG2 4.35Å; I96-I122 HydrophobicContact CG2-CG1 4.47Å; P120-I122 HydrophobicContact CG-CD1 4.26Å; P120-I122 HydrophobicContact CG-CG1 4.25Å; I122-F124 HydrophobicContact CB-CD2 4.41Å; I122-F124 HydrophobicContact CB-CE2 3.79Å; I122-F124 HydrophobicContact CB-CZ 4.25Å; I122-F124 HydrophobicContact CG2-CD2 3.87Å; I122-F124 HydrophobicContact CG2-CE1 4.06Å; I122-F124 HydrophobicContact CG2-CE2 3.34Å; I122-F124 HydrophobicContact CG2-CG 4.43Å; I122-F124 HydrophobicContact CG2-CZ 3.45Å; I122-F124 VanDerWaalsContact CG2-CZ 3.45Å; I122-L150 HydrophobicContact CD1-CD1 3.25Å; I122-L150 HydrophobicContact CG1-CD1 4.36Å
123D91.4Very high79.7Confident72 Ų7277.6 Ų77.639%0.38535%0.349SS..EExtended strand (participates in β ladder)trans-100121.1176.8-58.8-34.4000108.2S94 R95S94-D123 PolarHBondContact N-O 2.83Å; S94-D123 WeakPolarHBondContact OG-CB 3.41Å; S94-D123 PolarHBondContact OG-O 2.87Å; R95-D123 HydrophobicContact CB-CB 4.11Å; R95-D123 IonicContact NH1-OD2 3.08Å; R95-D123 PolarHBondContact O-N 2.82Å
124F88.4Confident78.5Confident43 Ų4384.2 Ų84.219%0.18938%0.379CS..EExtended strand (participates in β ladder)trans-108.3130.3-179.9-66.6-89.3000109.6V91 K92 V93 I122 I126 I143 F146 K147V91-F124 HydrophobicContact CG1-CD1 4.13Å; K92-F124 CarbonylContact O-C 3.57Å; K92-F124 WeakPolarHBondContact O-CA 3.19Å; V93-F124 HydrophobicContact CG2-CD1 3.84Å; V93-F124 HydrophobicContact CG2-CE1 3.71Å; I122-F124 HydrophobicContact CB-CD2 4.41Å; I122-F124 HydrophobicContact CB-CE2 3.79Å; I122-F124 HydrophobicContact CB-CZ 4.25Å; I122-F124 HydrophobicContact CG2-CD2 3.87Å; I122-F124 HydrophobicContact CG2-CE1 4.06Å; I122-F124 HydrophobicContact CG2-CE2 3.34Å; I122-F124 HydrophobicContact CG2-CG 4.43Å; I122-F124 HydrophobicContact CG2-CZ 3.45Å; I122-F124 VanDerWaalsContact CG2-CZ 3.45Å; F124-I126 HydrophobicContact CB-CD1 4.12Å; F124-I126 HydrophobicContact CB-CG1 4.14Å; F124-I143 HydrophobicContact CD2-CG1 4.34Å; F124-I143 HydrophobicContact CD2-CG2 4.02Å; F124-I143 HydrophobicContact CE2-CG2 3.89Å; F124-I143 HydrophobicContact CG-CG1 4.26Å; F124-I143 HydrophobicContact CZ-CG2 4.49Å; F124-F146 HydrophobicContact CE1-CB 4.03Å; F124-F146 HydrophobicContact CE1-CD2 4.37Å; F124-F146 HydrophobicContact CE1-CG 4.17Å; F124-F146 HydrophobicContact CZ-CB 3.85Å; F124-F146 HydrophobicContact CZ-CG 4.47Å; F124-K147 HydrophobicContact CE2-CG 4.4Å
125D87.1Confident77.5Confident97 Ų9783.2 Ų83.252%0.51938%0.376SS..EExtended strand (participates in β ladder)trans-110.3115.4164.6179.920.4000108.4K92K92-D125 WeakPolarHBondContact CA-O 3.39Å; K92-D125 HydrophobicContact CB-CB 4.22Å; K92-D125 VanDerWaalsContact CB-O 3.28Å; K92-D125 WeakPolarHBondContact CB-O 3.4Å; K92-D125 PolarHBondContact N-O 3.44Å; K92-D125 PolarHBondContact O-N 2.96Å
126I84.5Confident76.4Confident32 Ų3287.3 Ų87.316%0.16440%0.402CS..EExtended strand (participates in β ladder)trans-124.4113-170.8-60.3-179.4000109.6L89 R90 V91 F124 V139 I143L89-I126 HydrophobicContact CD1-CG2 3.45Å; L89-I126 VanDerWaalsContact CD1-CG2 3.45Å; L89-I126 HydrophobicContact CD2-CG2 4.45Å; L89-I126 HydrophobicContact CG-CG2 4.06Å; R90-I126 CarbonylContact O-C 3.6Å; R90-I126 VanDerWaalsContact O-CA 3.32Å; R90-I126 WeakPolarHBondContact O-CA 3.47Å; V91-I126 HydrophobicContact CB-CG1 4.47Å; V91-I126 HydrophobicContact CG1-CD1 4.15Å; V91-I126 HydrophobicContact CG1-CG1 4.13Å; V91-I126 HydrophobicContact CG2-CD1 4.4Å; V91-I126 HydrophobicContact CG2-CG1 4.39Å; V91-I126 HydrophobicContact CG2-CG2 4.37Å; F124-I126 HydrophobicContact CB-CD1 4.12Å; F124-I126 HydrophobicContact CB-CG1 4.14Å; I126-V139 HydrophobicContact CB-CG1 4.2Å; I126-V139 HydrophobicContact CD1-CG1 3.79Å; I126-V139 HydrophobicContact CG2-CG1 4.08Å; I126-V139 HydrophobicContact CG2-CG2 4.01Å; I126-I143 HydrophobicContact CD1-CD1 3.78Å; I126-I143 HydrophobicContact CD1-CG1 3.48Å; I126-I143 VanDerWaalsContact CD1-CG1 3.48Å
127D79.1Confident75.4Confident66 Ų6693.6 Ų93.635%0.35343%0.431SS..EExtended strand (participates in β ladder)trans-98.5117174-173.88.6000109.7R90 K129R90-D127 HydrophobicContact CB-CB 4.31Å; R90-D127 PolarHBondContact N-O 2.77Å; R90-D127 PolarHBondContact O-N 3.32Å; D127-K129 WeakPolarHBondContact OD2-CE 3.42Å; D127-K129 IonicContact OD2-NZ 3.6Å
128S72.1Confident74.6Confident19 Ų1992.2 Ų92.213%0.13342%0.423CS..EExtended strand (participates in β ladder)trans-105.695.7177.760.90000110.1L130S128-L130 PolarHBondContact O-N 3.46Å
129K63.2Low74.1Confident135 Ų13586.7 Ų86.759%0.58740%0.399SS*.EExtended strand (participates in β ladder)trans-92.687.5173.7-71-177.3179.7162.60109.5C88 D127C88-K129 PolarHBondContact N-O 2.82Å; C88-K129 CarbonylContact O-C 3.51Å; C88-K129 PolarHBondContact O-N 2.89Å; D127-K129 WeakPolarHBondContact OD2-CE 3.42Å; D127-K129 IonicContact OD2-NZ 3.6Å
130L54.7Low73.7Confident29 Ų2985.5 Ų85.515%0.15240%0.399CS..  trans-91.8155.8156.5-140.796.9000109.3A87 S128 K132 R133 L135A87-L130 HydrophobicContact CB-CD1 3.15Å; A87-L130 HydrophobicContact CB-CG 4.44Å; S128-L130 PolarHBondContact O-N 3.46Å; L130-K132 PolarHBondContact O-N 3.3Å; L130-R133 WeakPolarHBondContact CB-O 3.49Å; L130-R133 HydrophobicContact CD2-CB 3.66Å; L130-R133 HydrophobicContact CD2-CG 4.31Å; L130-L135 HydrophobicContact CD1-CD1 3.38Å; L130-L135 HydrophobicContact CD1-CD2 4.46Å; L130-L135 HydrophobicContact CD1-CG 3.9Å
131R52.2Low73Confident196 Ų19687.4 Ų87.474%0.7441%0.408SS*.SBendtrans-60.377.7166.4-67.8174.9174162.7-3.4110.7
132K52.2Low72.4Confident210 Ų21078.5 Ų78.591%0.91338%0.375SS*.SBendtrans69.617.7175.7-53.7-178.8177.4-178.50117.9L130L130-K132 PolarHBondContact O-N 3.3Å
133R57Low72Confident159 Ų15979.4 Ų79.460%0.638%0.379SS*.  trans-128.8113.3168.9-55.1179.8177.9173-0.2111L130 L135L130-R133 WeakPolarHBondContact CB-O 3.49Å; L130-R133 HydrophobicContact CD2-CB 3.66Å; L130-R133 HydrophobicContact CD2-CG 4.31Å; R133-L135 PolarHBondContact O-N 2.76Å
134H58.2Low71.7Confident150 Ų15080.2 Ų80.269%0.69438%0.384SS*.  trans-58.7141.5166-76.4-81.3000109.3P136H134-P136 WeakPolarHBondContact O-CD 3.44Å
135L64.1Low71.3Confident37 Ų3778.7 Ų78.719%0.19438%0.377CS..  trans-103.962.2171.6-68.2165.4000109.5A87 L130 R133 Q137 L138A87-L135 HydrophobicContact CB-CD1 3.98Å; L130-L135 HydrophobicContact CD1-CD1 3.38Å; L130-L135 HydrophobicContact CD1-CD2 4.46Å; L130-L135 HydrophobicContact CD1-CG 3.9Å; R133-L135 PolarHBondContact O-N 2.76Å; L135-Q137 PolarHBondContact O-N 3.22Å; L135-Q137 VanDerWaalsContact O-N 3.08Å; L135-L138 HydrophobicContact CB-CB 4.12Å; L135-L138 HydrophobicContact CB-CD1 3.95Å; L135-L138 HydrophobicContact CB-CG 4.32Å; L135-L138 HydrophobicContact CD1-CD1 3.65Å; L135-L138 HydrophobicContact CD2-CD1 4.02Å; L135-L138 HydrophobicContact CG-CD1 4.07Å; L135-L138 PolarHBondContact O-N 3.3Å
136P66Low71.1Confident91 Ų9174.8 Ų74.859%0.59136%0.356SS*.THydrogen-bonded Turntrans-63.4-23.1-17128.8-36.9000112.5H134 P140H134-P136 WeakPolarHBondContact O-CD 3.44Å; P136-P140 WeakPolarHBondContact O-CD 3.29Å
137Q70.4Confident71.3Confident150 Ų15076.3 Ų76.370%0.70136%0.361SS*.THydrogen-bonded Turntrans-76.2-24.3177.2-61.5-173.710.600113.1L135L135-Q137 PolarHBondContact O-N 3.22Å; L135-Q137 VanDerWaalsContact O-N 3.08Å
138L72.5Confident71.4Confident4 Ų478.4 Ų78.42%0.02136%0.364CS..Hα-helixtrans-84.4-33.9-177.4-75.4176.5000113V21 L22 L79 L135 L141 I142V21-L138 HydrophobicContact CB-CD2 4Å; V21-L138 HydrophobicContact CG1-CD1 3.79Å; V21-L138 HydrophobicContact CG1-CD2 3.71Å; V21-L138 HydrophobicContact CG1-CG 3.84Å; L22-L138 HydrophobicContact CD1-CD1 4.2Å; L22-L138 HydrophobicContact CD1-CD2 3.63Å; L22-L138 HydrophobicContact CD2-CD1 3.69Å; L22-L138 HydrophobicContact CD2-CD2 4.37Å; L22-L138 HydrophobicContact CG-CD1 4.02Å; L22-L138 HydrophobicContact CG-CD2 3.76Å; L79-L138 HydrophobicContact CD1-CD1 4.21Å; L135-L138 HydrophobicContact CB-CB 4.12Å; L135-L138 HydrophobicContact CB-CD1 3.95Å; L135-L138 HydrophobicContact CB-CG 4.32Å; L135-L138 HydrophobicContact CD1-CD1 3.65Å; L135-L138 HydrophobicContact CD2-CD1 4.02Å; L135-L138 HydrophobicContact CG-CD1 4.07Å; L135-L138 PolarHBondContact O-N 3.3Å; L138-L141 HydrophobicContact CD2-CD1 4.14Å; L138-L141 WeakPolarHBondContact O-CB 3.25Å; L138-L141 PolarHBondContact O-N 2.76Å; L138-L141 VanDerWaalsContact O-N 3.12Å; L138-I142 PolarHBondContact O-N 2.9Å
139V78.1Confident71.8Confident30 Ų3079 Ų7918%0.18237%0.365CS..Hα-helixtrans-56.2-50179.9174.70000111.6L89 I126 L141 I142 I143L89-V139 HydrophobicContact CD1-CG2 4.32Å; I126-V139 HydrophobicContact CB-CG1 4.2Å; I126-V139 HydrophobicContact CD1-CG1 3.79Å; I126-V139 HydrophobicContact CG2-CG1 4.08Å; I126-V139 HydrophobicContact CG2-CG2 4.01Å; V139-L141 VanDerWaalsContact C-N 3.32Å; V139-L141 PolarHBondContact O-N 2.8Å; V139-I142 PolarHBondContact O-N 3.38Å; V139-I143 HydrophobicContact CG1-CD1 3.91Å; V139-I143 WeakPolarHBondContact O-CG1 3.3Å; V139-I143 PolarHBondContact O-N 3.09Å
140P79.9Confident72.8Confident64 Ų6473.9 Ų73.942%0.41634%0.344SS..Hα-helixtrans-63-34.5175.9-2333.8000113.6P136 N144P136-P140 WeakPolarHBondContact O-CD 3.29Å; P140-N144 WeakPolarHBondContact O-CB 3.44Å; P140-N144 PolarHBondContact O-N 3.37Å; P140-N144 PolarHBondContact O-ND2 2.94Å; P140-N144 VanDerWaalsContact O-ND2 3.17Å
141L78.2Confident74.2Confident47 Ų4776.9 Ų76.925%0.24635%0.353CS..Hα-helixtrans-64.8-42.5177.7-71.5174.7000111.1L138 V139 N144 Q145L138-L141 HydrophobicContact CD2-CD1 4.14Å; L138-L141 WeakPolarHBondContact O-CB 3.25Å; L138-L141 PolarHBondContact O-N 2.76Å; L138-L141 VanDerWaalsContact O-N 3.12Å; V139-L141 VanDerWaalsContact C-N 3.32Å; V139-L141 PolarHBondContact O-N 2.8Å; L141-N144 PolarHBondContact O-N 2.99Å; L141-Q145 WeakPolarHBondContact O-CB 3.26Å; L141-Q145 PolarHBondContact O-N 3.38Å
142I79.4Confident75.6Confident1 Ų172.1 Ų72.11%0.00534%0.338CS..Hα-helixtrans-70.1-45179.1-68.3169.8000110.6L12 L79 L89 V91 L138 V139 N144 Q145 F146L12-I142 HydrophobicContact CD2-CG1 4.28Å; L79-I142 HydrophobicContact CD1-CD1 4.33Å; L89-I142 HydrophobicContact CD2-CD1 3.14Å; L89-I142 HydrophobicContact CD2-CG1 4.42Å; L89-I142 HydrophobicContact CD2-CG2 4.46Å; V91-I142 HydrophobicContact CG2-CG2 4.15Å; L138-I142 PolarHBondContact O-N 2.9Å; V139-I142 PolarHBondContact O-N 3.38Å; I142-N144 VanDerWaalsContact C-N 3.33Å; I142-N144 PolarHBondContact O-N 3.07Å; I142-Q145 WeakPolarHBondContact O-CB 3.43Å; I142-Q145 PolarHBondContact O-N 3.18Å; I142-Q145 VanDerWaalsContact O-N 3.15Å; I142-F146 HydrophobicContact CG2-CD2 3.87Å; I142-F146 HydrophobicContact CG2-CE2 3.78Å; I142-F146 VanDerWaalsContact O-CD2 3.31Å; I142-F146 WeakPolarHBondContact O-CD2 3.31Å; I142-F146 PolarHBondContact O-N 3.09Å
143I84.1Confident76.8Confident36 Ų3664.4 Ų64.419%0.18530%0.304CS..Hα-helixtrans-56.9-48.1173.2-67.7170.5000110.6F124 I126 V139 Q145 F146 K147F124-I143 HydrophobicContact CD2-CG1 4.34Å; F124-I143 HydrophobicContact CD2-CG2 4.02Å; F124-I143 HydrophobicContact CE2-CG2 3.89Å; F124-I143 HydrophobicContact CG-CG1 4.26Å; F124-I143 HydrophobicContact CZ-CG2 4.49Å; I126-I143 HydrophobicContact CD1-CD1 3.78Å; I126-I143 HydrophobicContact CD1-CG1 3.48Å; I126-I143 VanDerWaalsContact CD1-CG1 3.48Å; V139-I143 HydrophobicContact CG1-CD1 3.91Å; V139-I143 WeakPolarHBondContact O-CG1 3.3Å; V139-I143 PolarHBondContact O-N 3.09Å; I143-Q145 VanDerWaalsContact C-N 3.27Å; I143-Q145 PolarHBondContact O-N 3.48Å; I143-F146 PolarHBondContact O-N 2.92Å; I143-K147 HydrophobicContact CG2-CD 4.11Å; I143-K147 HydrophobicContact CG2-CG 4.35Å; I143-K147 WeakPolarHBondContact O-CG 2.99Å; I143-K147 PolarHBondContact O-N 2.95Å
144N83.8Confident78Confident89 Ų8959.2 Ų59.248%0.47629%0.287SS..Hα-helixtrans-63.8-34.1179.6-77.5-27.7000111.9P140 L141 I142 R148P140-N144 WeakPolarHBondContact O-CB 3.44Å; P140-N144 PolarHBondContact O-N 3.37Å; P140-N144 PolarHBondContact O-ND2 2.94Å; P140-N144 VanDerWaalsContact O-ND2 3.17Å; L141-N144 PolarHBondContact O-N 2.99Å; I142-N144 VanDerWaalsContact C-N 3.33Å; I142-N144 PolarHBondContact O-N 3.07Å; N144-R148 WeakPolarHBondContact O-CB 3.4Å; N144-R148 PolarHBondContact O-N 3.31Å
145Q80.8Confident79.4Confident11 Ų1152.5 Ų52.55%0.05126%0.257CS..Hα-helixtrans-66-44.5173.1-172.26314.400111.6E8 L12 L141 I142 I143 R148 M149E8-Q145 PolarHBondContact O-NE2 2.75Å; L12-Q145 HydrophobicContact CB-CG 4.03Å; L12-Q145 HydrophobicContact CD1-CB 3.97Å; L12-Q145 HydrophobicContact CD1-CG 4.09Å; L12-Q145 HydrophobicContact CD2-CB 4.06Å; L12-Q145 HydrophobicContact CD2-CG 4.11Å; L12-Q145 HydrophobicContact CG-CB 4.47Å; L12-Q145 HydrophobicContact CG-CG 4.3Å; L141-Q145 WeakPolarHBondContact O-CB 3.26Å; L141-Q145 PolarHBondContact O-N 3.38Å; I142-Q145 WeakPolarHBondContact O-CB 3.43Å; I142-Q145 PolarHBondContact O-N 3.18Å; I142-Q145 VanDerWaalsContact O-N 3.15Å; I143-Q145 VanDerWaalsContact C-N 3.27Å; I143-Q145 PolarHBondContact O-N 3.48Å; Q145-R148 PolarHBondContact O-N 3.17Å; Q145-M149 WeakPolarHBondContact O-CB 3.32Å; Q145-M149 PolarHBondContact O-N 3.36Å
146F83.6Confident80.1Confident15 Ų1552.9 Ų52.97%0.06626%0.258CS..Hα-helixtrans-59.9-48.6174.6-88.1-75.8000112L5 F9 L75 V91 F124 I142 I143 R148 M149 L150L5-F146 HydrophobicContact CD2-CE1 4.32Å; F9-F146 HydrophobicContact CE1-CE2 4.42Å; F9-F146 HydrophobicContact CZ-CE2 4.24Å; F9-F146 HydrophobicContact CZ-CZ 4.05Å; L75-F146 HydrophobicContact CD2-CE2 4.38Å; L75-F146 HydrophobicContact CD2-CZ 3.66Å; V91-F146 HydrophobicContact CG1-CE2 4.04Å; F124-F146 HydrophobicContact CE1-CB 4.03Å; F124-F146 HydrophobicContact CE1-CD2 4.37Å; F124-F146 HydrophobicContact CE1-CG 4.17Å; F124-F146 HydrophobicContact CZ-CB 3.85Å; F124-F146 HydrophobicContact CZ-CG 4.47Å; I142-F146 HydrophobicContact CG2-CD2 3.87Å; I142-F146 HydrophobicContact CG2-CE2 3.78Å; I142-F146 VanDerWaalsContact O-CD2 3.31Å; I142-F146 WeakPolarHBondContact O-CD2 3.31Å; I142-F146 PolarHBondContact O-N 3.09Å; I143-F146 PolarHBondContact O-N 2.92Å; F146-R148 VanDerWaalsContact C-N 3.33Å; F146-R148 PolarHBondContact O-N 2.95Å; F146-M149 HydrophobicContact CD1-CE 3.99Å; F146-M149 HydrophobicContact CE1-CE 4.38Å; F146-M149 PolarHBondContact O-N 3.45Å; F146-L150 WeakPolarHBondContact O-CB 3.39Å; F146-L150 WeakPolarHBondContact O-CG 3.3Å; F146-L150 PolarHBondContact O-N 2.94Å
147K86.8Confident80.3Confident64 Ų6454.7 Ų54.728%0.27827%0.27SS..Hα-helixtrans-61.5-41.3176.6-69.6-174.2176.7-169.90111.8F124 I143 L150 R151F124-K147 HydrophobicContact CE2-CG 4.4Å; I143-K147 HydrophobicContact CG2-CD 4.11Å; I143-K147 HydrophobicContact CG2-CG 4.35Å; I143-K147 WeakPolarHBondContact O-CG 2.99Å; I143-K147 PolarHBondContact O-N 2.95Å; K147-L150 PolarHBondContact O-N 3.46Å; K147-R151 WeakPolarHBondContact O-CB 3.22Å; K147-R151 WeakPolarHBondContact O-CG 3.29Å; K147-R151 PolarHBondContact O-N 3.21Å
148R83Confident79.9Confident110 Ų11050.8 Ų50.842%0.41526%0.263SS..Hα-helixtrans-64-44.2176-177.3-178.9-179.2-170.6-1.7111.6N144 Q145 F146 R151 K152N144-R148 WeakPolarHBondContact O-CB 3.4Å; N144-R148 PolarHBondContact O-N 3.31Å; Q145-R148 PolarHBondContact O-N 3.17Å; F146-R148 VanDerWaalsContact C-N 3.33Å; F146-R148 PolarHBondContact O-N 2.95Å; R148-R151 PolarHBondContact O-N 2.72Å; R148-K152 VanDerWaalsContact O-CB 3.24Å; R148-K152 WeakPolarHBondContact O-CB 3.31Å; R148-K152 PolarHBondContact O-N 3.42Å
149M80.5Confident79.2Confident31 Ų3155.8 Ų55.815%0.15328%0.283CS..Hα-helixtrans-61.2-46.7176.6-179.4-16768.500110.7L5 E8 Q145 F146 K152 K153L5-M149 HydrophobicContact CD2-SD 4.33Å; E8-M149 HydrophobicContact CB-SD 4.34Å; E8-M149 HydrophobicContact CG-CG 4.02Å; E8-M149 HydrophobicContact CG-SD 3.76Å; Q145-M149 WeakPolarHBondContact O-CB 3.32Å; Q145-M149 PolarHBondContact O-N 3.36Å; F146-M149 HydrophobicContact CD1-CE 3.99Å; F146-M149 HydrophobicContact CE1-CE 4.38Å; F146-M149 PolarHBondContact O-N 3.45Å; M149-K152 PolarHBondContact O-N 3.17Å; M149-K153 HydrophobicContact CG-CD 4.25Å; M149-K153 WeakPolarHBondContact O-CB 3.46Å; M149-K153 PolarHBondContact O-N 3.08Å
150L83.4Confident78.1Confident28 Ų2859.7 Ų59.715%0.14729%0.294CS..Hα-helixtrans-62.8-48.7177-76.5167.4000111.5I122 F146 K147 K152 K153 H154 V155I122-L150 HydrophobicContact CD1-CD1 3.25Å; I122-L150 HydrophobicContact CG1-CD1 4.36Å; F146-L150 WeakPolarHBondContact O-CB 3.39Å; F146-L150 WeakPolarHBondContact O-CG 3.3Å; F146-L150 PolarHBondContact O-N 2.94Å; K147-L150 PolarHBondContact O-N 3.46Å; L150-K152 VanDerWaalsContact C-N 3.28Å; L150-K152 PolarHBondContact O-N 3.35Å; L150-K153 PolarHBondContact O-N 3.28Å; L150-H154 HydrophobicContact CD2-CB 4.22Å; L150-H154 CarbonylContact O-C 3.55Å; L150-H154 WeakPolarHBondContact O-CA 3.35Å; L150-H154 PolarHBondContact O-N 3.25Å; L150-V155 PolarHBondContact O-N 2.95Å
151R84.5Confident77.2Confident91 Ų9157.3 Ų57.334%0.34328%0.278SS..Hα-helixtrans-55-43.9174.3-78.8-168.7-66.9-90-4.4112.5E119 K147 R148E119-R151 HydrophobicContact CG-CG 4.32Å; E119-R151 IonicContact OE1-NH1 3.84Å; E119-R151 PolarHBondContact OE1-NH1 2.6Å; E119-R151 WeakPolarHBondContact OE2-CD 3.26Å; E119-R151 IonicContact OE2-CZ 3.92Å; E119-R151 IonicContact OE2-NE 3.46Å; E119-R151 IonicContact OE2-NH1 2.88Å; E119-R151 PolarHBondContact OE2-NH1 3.17Å; K147-R151 WeakPolarHBondContact O-CB 3.22Å; K147-R151 WeakPolarHBondContact O-CG 3.29Å; K147-R151 PolarHBondContact O-N 3.21Å; R148-R151 PolarHBondContact O-N 2.72Å
152K80.6Confident76.7Confident97 Ų9757.3 Ų57.342%0.42227%0.274SS..Hα-helixtrans-74.4-27.4-177.7-171.8-179.5177.7-172.60113E11 R148 M149 L150 Y159E11-K152 IonicContact OE1-NZ 2.64Å; E11-K152 IonicContact OE2-NZ 3.41Å; R148-K152 VanDerWaalsContact O-CB 3.24Å; R148-K152 WeakPolarHBondContact O-CB 3.31Å; R148-K152 PolarHBondContact O-N 3.42Å; M149-K152 PolarHBondContact O-N 3.17Å; L150-K152 VanDerWaalsContact C-N 3.28Å; L150-K152 PolarHBondContact O-N 3.35Å; K152-Y159 WeakPolarHBondContact O-CB 3.46Å
153K78.7Confident76.4Confident47 Ų4759.6 Ų59.620%0.20429%0.285CS..Hα-helixtrans-119.3-12.3-170.6-71.3-177.1167.9171.30115.8E8 M149 L150 Y159E8-K153 VanDerWaalsContact OE1-CE 3.23Å; E8-K153 WeakPolarHBondContact OE1-CE 3.49Å; E8-K153 IonicContact OE1-NZ 3.41Å; E8-K153 PolarHBondContact OE1-NZ 3.24Å; M149-K153 HydrophobicContact CG-CD 4.25Å; M149-K153 WeakPolarHBondContact O-CB 3.46Å; M149-K153 PolarHBondContact O-N 3.08Å; L150-K153 PolarHBondContact O-N 3.28Å; K153-Y159 HydrophobicContact CB-CD1 4.11Å; K153-Y159 HydrophobicContact CB-CE1 4.35Å; K153-Y159 HydrophobicContact CG-CD1 4.33Å; K153-Y159 HydrophobicContact CG-CE1 4.29Å; K153-Y159 VanDerWaalsContact O-CD1 3.25Å; K153-Y159 WeakPolarHBondContact O-CD1 3.28Å
154H82Confident75.7Confident50 Ų5064 Ų6423%0.23130%0.304CS..Hα-helixtrans-143.15-171.1-67.1-79.8000113A115 F116 L150 I161A115-H154 CarbonylContact C-O 3.49Å; A115-H154 WeakPolarHBondContact CA-O 3.47Å; F116-H154 HydrophobicContact CD2-CB 4.36Å; F116-H154 WeakPolarHBondContact CD2-O 3.37Å; F116-H154 PolarHBondContact N-O 3.04Å; L150-H154 HydrophobicContact CD2-CB 4.22Å; L150-H154 CarbonylContact O-C 3.55Å; L150-H154 WeakPolarHBondContact O-CA 3.35Å; L150-H154 PolarHBondContact O-N 3.25Å; H154-I161 WeakPolarHBondContact CE1-CD1 3.35Å
155V86.8Confident74.9Confident10 Ų1061.3 Ų61.36%0.06129%0.292CS..BIsolated β-bridgetrans-124.4137.1178.2-172.40000109.5F116 L150 A158F116-V155 HydrophobicContact CB-CG2 4.24Å; F116-V155 WeakPolarHBondContact O-CA 3.24Å; L150-V155 PolarHBondContact O-N 2.95Å; V155-A158 PolarHBondContact O-N 2.74Å
156L80.3Confident74.3Confident44 Ų4466.3 Ų66.323%0.2332%0.318CS..THydrogen-bonded Turntrans-69.7147.7174.3-66.4176.1000111.4A115 F116A115-L156 HydrophobicContact CB-CD2 4.3Å; A115-L156 HydrophobicContact CB-CG 4.23Å; F116-L156 PolarHBondContact O-N 3.44Å
157P68.8Low73.7Confident130 Ų13073.3 Ų73.384%0.84435%0.349SS*.THydrogen-bonded Turncis-88.3-5.21.436.2-35.9000113.7Y159P157-Y159 VanDerWaalsContact C-N 3.28Å; P157-Y159 PolarHBondContact O-N 3.1Å; P157-Y159 VanDerWaalsContact O-N 3.11Å
158A62.2Low72.6Confident67 Ų6774.6 Ų74.655%0.55437%0.366SS*.THydrogen-bonded Turntrans-65.2-22.3-159.100000114.8V155V155-A158 PolarHBondContact O-N 2.74Å
159Y58.4Low71.7Confident110 Ų11070 Ų7043%0.43135%0.349SS..  trans-164.2148.8178.4-166.3-120.8000115.8K152 K153 P157 I161K152-Y159 WeakPolarHBondContact O-CB 3.46Å; K153-Y159 HydrophobicContact CB-CD1 4.11Å; K153-Y159 HydrophobicContact CB-CE1 4.35Å; K153-Y159 HydrophobicContact CG-CD1 4.33Å; K153-Y159 HydrophobicContact CG-CE1 4.29Å; K153-Y159 VanDerWaalsContact O-CD1 3.25Å; K153-Y159 WeakPolarHBondContact O-CD1 3.28Å; P157-Y159 VanDerWaalsContact C-N 3.28Å; P157-Y159 PolarHBondContact O-N 3.1Å; P157-Y159 VanDerWaalsContact O-N 3.11Å; Y159-I161 HydrophobicContact CD1-CD1 4.43Å; Y159-I161 HydrophobicContact CD1-CG1 3.59Å; Y159-I161 HydrophobicContact CE1-CB 4.28Å; Y159-I161 HydrophobicContact CE1-CD1 4.02Å; Y159-I161 HydrophobicContact CE1-CG1 3.14Å
160R55.1Low70.9Confident112 Ų11271.7 Ų71.742%0.42336%0.363SS..  trans-122.598.2172.4-70176.7171168.5-1.8108.3R162R160-R162 PolarHBondContact O-N 2.76Å; R160-R162 VanDerWaalsContact O-N 3.14Å
161I60Low69.8Low13 Ų1371.4 Ų71.47%0.06736%0.361CS..  trans-66.3115.7163.8-62.7171.1000106.4S113 H154 Y159 F163S113-I161 WeakPolarHBondContact CA-O 3.19Å; S113-I161 VanDerWaalsContact CB-O 3.28Å; S113-I161 WeakPolarHBondContact CB-O 3.14Å; H154-I161 WeakPolarHBondContact CE1-CD1 3.35Å; Y159-I161 HydrophobicContact CD1-CD1 4.43Å; Y159-I161 HydrophobicContact CD1-CG1 3.59Å; Y159-I161 HydrophobicContact CE1-CB 4.28Å; Y159-I161 HydrophobicContact CE1-CD1 4.02Å; Y159-I161 HydrophobicContact CE1-CG1 3.14Å; I161-F163 HydrophobicContact CB-CD2 4.4Å; I161-F163 HydrophobicContact CB-CE2 3.81Å; I161-F163 HydrophobicContact CB-CZ 3.92Å; I161-F163 HydrophobicContact CD1-CZ 4.34Å; I161-F163 HydrophobicContact CG2-CD1 3.92Å; I161-F163 HydrophobicContact CG2-CD2 3.88Å; I161-F163 HydrophobicContact CG2-CE1 3.57Å; I161-F163 HydrophobicContact CG2-CE2 3.53Å; I161-F163 HydrophobicContact CG2-CG 4.06Å; I161-F163 HydrophobicContact CG2-CZ 3.37Å
162R68.7Low68.6Low47 Ų4769.6 Ų69.618%0.17736%0.355CS..EExtended strand (participates in β ladder)trans-91.9112.2169.8-59.3-172.2176.2111.10107.1H111 W112 R160 H519H111-R162 HydrophobicContact CB-CB 4.14Å; H111-R162 VanDerWaalsContact CD2-CD 3.48Å; H111-R162 WeakPolarHBondContact CD2-CD 3.46Å; H111-R162 WeakPolarHBondContact CD2-CG 3.39Å; H111-R162 WeakPolarHBondContact NE2-CD 3.32Å; H111-R162 PolarHBondContact NE2-NE 3.16Å; W112-R162 WeakPolarHBondContact O-CA 3.28Å; R160-R162 PolarHBondContact O-N 2.76Å; R160-R162 VanDerWaalsContact O-N 3.14Å; R162-H519 PolarHBondContact NH1-CE1 3.45Å; R162-H519 VanDerWaalsContact NH1-CE1 3.3Å; R162-H519 PolarHBondContact NH1-ND1 3Å
163F72.9Confident67.7Low50 Ų5070.5 Ų70.522%0.21936%0.36CS..EExtended strand (participates in β ladder)trans-88.1155.1176.3-64.2-82.8000109.5H111 W112 F114 I161H111-F163 WeakPolarHBondContact CB-O 3.46Å; W112-F163 HydrophobicContact CD2-CB 3.73Å; W112-F163 AromaticContact CD2-CD2 3.95Å; W112-F163 HydrophobicContact CD2-CD2 3.95Å; W112-F163 HydrophobicContact CD2-CG 4.15Å; W112-F163 AromaticContact CE2-CD2 3.94Å; W112-F163 AromaticContact CE2-CG 3.7Å; W112-F163 HydrophobicContact CE3-CB 4.47Å; W112-F163 AromaticContact CE3-CD2 3.83Å; W112-F163 HydrophobicContact CE3-CD2 3.83Å; W112-F163 HydrophobicContact CE3-CE2 4.5Å; W112-F163 HydrophobicContact CE3-CG 4.43Å; W112-F163 HydrophobicContact CG-CB 4.02Å; W112-F163 HydrophobicContact CH2-CB 4.32Å; W112-F163 HydrophobicContact CH2-CD1 4.35Å; W112-F163 AromaticContact CH2-CD2 3.68Å; W112-F163 HydrophobicContact CH2-CD2 3.68Å; W112-F163 HydrophobicContact CH2-CE2 4Å; W112-F163 AromaticContact CH2-CG 3.87Å; W112-F163 HydrophobicContact CH2-CG 3.87Å; W112-F163 HydrophobicContact CH2-CZ 4.46Å; W112-F163 HydrophobicContact CZ2-CB 3.54Å; W112-F163 HydrophobicContact CZ2-CD1 4.05Å; W112-F163 AromaticContact CZ2-CD2 3.8Å; W112-F163 HydrophobicContact CZ2-CD2 3.8Å; W112-F163 AromaticContact CZ2-CG 3.54Å; W112-F163 HydrophobicContact CZ2-CG 3.54Å; W112-F163 AromaticContact CZ3-CD2 3.71Å; W112-F163 HydrophobicContact CZ3-CD2 3.71Å; W112-F163 HydrophobicContact CZ3-CE2 4.01Å; W112-F163 HydrophobicContact CZ3-CG 4.32Å; W112-F163 PolarHBondContact N-O 2.94Å; W112-F163 PolarHBondContact O-N 2.79Å; F114-F163 HydrophobicContact CB-CE2 4.33Å; I161-F163 HydrophobicContact CB-CD2 4.4Å; I161-F163 HydrophobicContact CB-CE2 3.81Å; I161-F163 HydrophobicContact CB-CZ 3.92Å; I161-F163 HydrophobicContact CD1-CZ 4.34Å; I161-F163 HydrophobicContact CG2-CD1 3.92Å; I161-F163 HydrophobicContact CG2-CD2 3.88Å; I161-F163 HydrophobicContact CG2-CE1 3.57Å; I161-F163 HydrophobicContact CG2-CE2 3.53Å; I161-F163 HydrophobicContact CG2-CG 4.06Å; I161-F163 HydrophobicContact CG2-CZ 3.37Å
164E69.2Low66.7Low128 Ų12871.6 Ų71.660%0.59837%0.373SS*.  trans-57.8146.2170.666.8-165.8162.200110.4W112 L166W112-E164 PolarHBondContact NE1-O 2.78Å; E164-L166 PolarHBondContact O-N 2.99Å
165P67.6Low65.4Low32 Ų3270.3 Ų70.321%0.20837%0.371CS..  trans-45.1133.7-176.9-29.235.1000112.2T110 F167 L526T110-P165 HydrophobicContact CG2-CB 3.88Å; T110-P165 HydrophobicContact CG2-CG 3.62Å; T110-P165 WeakPolarHBondContact O-CG 3.4Å; P165-F167 WeakPolarHBondContact CB-O 3.32Å; P165-F167 PolarHBondContact O-N 3.26Å; P165-L526 HydrophobicContact CG-CD1 4.47Å
166L68.1Low63.7Low116 Ų11671.9 Ų71.961%0.60738%0.382SS*.SBendtrans-57.7-35.4179.8-173.469.8000111E164E164-L166 PolarHBondContact O-N 2.99Å
167F70Confident62.2Low162 Ų16274.2 Ų74.271%0.71139%0.39SS*.SBendtrans-92.6132.9173.7-52.9-66.8000110.2P165 N169P165-F167 WeakPolarHBondContact CB-O 3.32Å; P165-F167 PolarHBondContact O-N 3.26Å; F167-N169 PolarHBondContact O-N 2.59Å
168S63.7Low61.2Low92 Ų9269 Ų6964%0.64336%0.358SS*.PPolyproline II helixtrans-56.3140.4175.8-54.30000110.4P170S168-P170 VanDerWaalsContact O-N 3.17Å
169N64.8Low60.4Low12 Ų1268.2 Ų68.26%0.06435%0.349CS..PPolyproline II helixtrans-55124.1176.2179-13000108.9F167 M171 Y172 D523 L526F167-N169 PolarHBondContact O-N 2.59Å; N169-M171 PolarHBondContact O-N 2.82Å; N169-M171 VanDerWaalsContact O-N 3.11Å; N169-M171 WeakPolarHBondContact OD1-CB 2.98Å; N169-M171 WeakPolarHBondContact OD1-CG 3.41Å; N169-M171 PolarHBondContact OD1-N 2.64Å; N169-Y172 HydrophobicContact CB-CD2 3.49Å; N169-Y172 VanDerWaalsContact CB-CD2 3.49Å; N169-Y172 HydrophobicContact CB-CE2 3.68Å; N169-Y172 HydrophobicContact CB-CG 4.31Å; N169-Y172 PolarHBondContact O-N 2.92Å; N169-D523 PolarHBondContact ND2-OD2 3.4Å; N169-L526 HydrophobicContact CB-CD1 4.47Å; N169-L526 WeakPolarHBondContact OD1-CD2 3.46Å
170P63.1Low59.7Low68 Ų6866.7 Ų66.744%0.44235%0.354SS..G310 helixtrans-58-26.8-178.922.5-33.5000112.3S168 Y172 Q173S168-P170 VanDerWaalsContact O-N 3.17Å; P170-Y172 PolarHBondContact O-N 2.84Å; P170-Q173 WeakPolarHBondContact O-CB 2.76Å; P170-Q173 PolarHBondContact O-N 2.92Å
171M59.9Low59.4Low22 Ų2268.4 Ų68.411%0.10837%0.367CS..G310 helixtrans-59.9-28.8172.3-69.6-88.2-55.700114.1N169 Q173 K502 Y525N169-M171 PolarHBondContact O-N 2.82Å; N169-M171 VanDerWaalsContact O-N 3.11Å; N169-M171 WeakPolarHBondContact OD1-CB 2.98Å; N169-M171 WeakPolarHBondContact OD1-CG 3.41Å; N169-M171 PolarHBondContact OD1-N 2.64Å; M171-Q173 VanDerWaalsContact C-N 3.32Å; M171-K502 HydrophobicContact CE-CD 4.11Å; M171-K502 HydrophobicContact CE-CG 4.3Å; M171-K502 HydrophobicContact SD-CD 3.7Å; M171-K502 WeakPolarHBondContact SD-CE 3.43Å; M171-K502 HydrophobicContact SD-CG 3.57Å; M171-K502 VanDerWaalsContact SD-CG 3.57Å; M171-Y525 HydrophobicContact CE-CD1 3.51Å; M171-Y525 HydrophobicContact CE-CE1 4.1Å; M171-Y525 HydrophobicContact CE-CG 4.21Å
172Y60.3Low58.9Low53 Ų5369.9 Ų69.921%0.20837%0.371CS..G310 helixtrans-93.88.2178.8-54.9-43.1000112.4N169 P170 L289 V295 L316 D523N169-Y172 HydrophobicContact CB-CD2 3.49Å; N169-Y172 VanDerWaalsContact CB-CD2 3.49Å; N169-Y172 HydrophobicContact CB-CE2 3.68Å; N169-Y172 HydrophobicContact CB-CG 4.31Å; N169-Y172 PolarHBondContact O-N 2.92Å; P170-Y172 PolarHBondContact O-N 2.84Å; Y172-L289 HydrophobicContact CD1-CB 4.36Å; Y172-L289 HydrophobicContact CD1-CD1 4.25Å; Y172-V295 HydrophobicContact CD2-CG2 4.5Å; Y172-V295 HydrophobicContact CE2-CG2 4.33Å; Y172-L316 HydrophobicContact CD1-CD2 4.23Å; Y172-L316 HydrophobicContact CG-CD2 4.35Å; Y172-L316 WeakPolarHBondContact O-CD2 3.32Å; Y172-D523 VanDerWaalsContact CE2-OD2 3.3Å; Y172-D523 WeakPolarHBondContact CE2-OD2 3.3Å; Y172-D523 PolarHBondContact OH-OD2 3.22Å
173Q61.7Low58Low115 Ų11572.4 Ų72.454%0.53739%0.388SS..SBendtrans-83135.4169.1-63.5-176.7-1.400108.8P170 M171 A175P170-Q173 WeakPolarHBondContact O-CB 2.76Å; P170-Q173 PolarHBondContact O-N 2.92Å; M171-Q173 VanDerWaalsContact C-N 3.32Å; Q173-A175 PolarHBondContact O-N 3.36Å
174P56.7Low56.9Low71 Ų7174.7 Ų74.746%0.46141%0.41SS..PPolyproline II helixtrans-57.8142.5173.122.8-30.3000109.5S176 V237P174-S176 PolarHBondContact O-N 3.44Å; P174-V237 HydrophobicContact CB-CG2 4.04Å; P174-V237 HydrophobicContact CG-CG2 4.26Å
175A55.1Low56.4Low23 Ų2373.9 Ų73.919%0.1941%0.407CS..PPolyproline II helixtrans-52.6127.8168.800000108.8Q173 F177 W223 A235 F479Q173-A175 PolarHBondContact O-N 3.36Å; A175-F177 VanDerWaalsContact C-N 3.25Å; A175-F177 HydrophobicContact CB-CD2 4.4Å; A175-F177 HydrophobicContact CB-CE2 3.91Å; A175-F177 HydrophobicContact CB-CZ 4Å; A175-F177 WeakPolarHBondContact O-CD2 3.33Å; A175-F177 PolarHBondContact O-N 3.27Å; A175-W223 HydrophobicContact CB-CH2 4.1Å; A175-W223 HydrophobicContact CB-CZ3 4.36Å; A175-A235 PolarHBondContact N-O 3.31Å; A175-A235 VanDerWaalsContact N-O 3.13Å; A175-F479 HydrophobicContact CB-CE2 4.36Å
176S50.6Low56.4Low42 Ų4279.2 Ų79.229%0.29443%0.427SS..  trans-73.884.8176176.30000108P174 A178P174-S176 PolarHBondContact O-N 3.44Å; S176-A178 PolarHBondContact O-N 2.99Å
177F49.8Very low56.8Low94 Ų9474.7 Ų74.741%0.41240%0.403SS..  trans-71.166.5163.2-56.9-76.3000108.3A175 S179 F234 L350 F479A175-F177 VanDerWaalsContact C-N 3.25Å; A175-F177 HydrophobicContact CB-CD2 4.4Å; A175-F177 HydrophobicContact CB-CE2 3.91Å; A175-F177 HydrophobicContact CB-CZ 4Å; A175-F177 WeakPolarHBondContact O-CD2 3.33Å; A175-F177 PolarHBondContact O-N 3.27Å; F177-S179 PolarHBondContact O-N 2.95Å; F177-S179 VanDerWaalsContact O-N 3.08Å; F177-F234 HydrophobicContact CE2-CD2 4.41Å; F177-F234 HydrophobicContact CE2-CE2 4.33Å; F177-F234 AromaticContact CZ-CD2 3.82Å; F177-F234 HydrophobicContact CZ-CD2 3.82Å; F177-F234 AromaticContact CZ-CE2 3.78Å; F177-F234 HydrophobicContact CZ-CE2 3.78Å; F177-L350 HydrophobicContact CB-CD2 4.25Å; F177-F479 HydrophobicContact CE1-CE2 4.37Å; F177-F479 HydrophobicContact CE1-CZ 4.21Å
178A46.7Very low57.4Low21 Ų2169.3 Ų69.317%0.17439%0.385CS..  trans-69.9113.3-179.800000108.4S176S176-A178 PolarHBondContact O-N 2.99Å
179S45.7Very low58.6Low50 Ų5065.9 Ų65.935%0.3536%0.364SS..  trans47.3108.9162.154.40000114.5F177 E181 W182F177-S179 PolarHBondContact O-N 2.95Å; F177-S179 VanDerWaalsContact O-N 3.08Å; S179-E181 PolarHBondContact O-N 3.21Å; S179-W182 PolarHBondContact O-N 2.91Å; S179-W182 VanDerWaalsContact O-N 3.07Å
180S44.7Very low59.8Low77 Ų7765.4 Ų65.454%0.53836%0.362SS..THydrogen-bonded Turntrans-49.3-10.5165.7-56.50000114.8S184S180-S184 PolarHBondContact O-N 3.22Å
181E48.7Very low61.3Low148 Ų14862.2 Ų62.269%0.69234%0.341SS*.THydrogen-bonded Turntrans-60.3-50170.9-64.9168.6170.900112.5S179 L183 S184S179-E181 PolarHBondContact O-N 3.21Å; E181-L183 VanDerWaalsContact C-N 3.33Å; E181-L183 PolarHBondContact O-N 3.35Å; E181-S184 WeakPolarHBondContact O-CB 3.29Å; E181-S184 PolarHBondContact O-N 3.37Å; E181-S184 PolarHBondContact O-OG 3.2Å
182W48.5Very low62.9Low44 Ų4461.2 Ų61.217%0.16734%0.336CS..G310 helixtrans-75.7-23.9180-120.575.1000112.9S179 S184 E185 L484 R485 S488 W537S179-W182 PolarHBondContact O-N 2.91Å; S179-W182 VanDerWaalsContact O-N 3.07Å; W182-S184 PolarHBondContact O-N 3.23Å; W182-E185 PolarHBondContact O-N 3.32Å; W182-L484 VanDerWaalsContact CH2-C 3.42Å; W182-L484 HydrophobicContact CH2-CB 3.82Å; W182-L484 WeakPolarHBondContact CH2-O 3.29Å; W182-L484 HydrophobicContact CZ3-CB 3.43Å; W182-L484 VanDerWaalsContact CZ3-CB 3.43Å; W182-R485 HydrophobicContact CD2-CB 3.93Å; W182-R485 HydrophobicContact CD2-CG 4.29Å; W182-R485 HydrophobicContact CE3-CB 4.1Å; W182-R485 HydrophobicContact CG-CB 4.4Å; W182-R485 HydrophobicContact CG-CG 4.4Å; W182-R485 HydrophobicContact CH2-CB 4.49Å; W182-R485 HydrophobicContact CZ2-CB 4.35Å; W182-R485 HydrophobicContact CZ3-CB 4.39Å; W182-S488 WeakPolarHBondContact CZ2-OG 3.34Å; W182-W537 AromaticContact CH2-CH2 3.86Å; W182-W537 HydrophobicContact CH2-CH2 3.86Å; W182-W537 AromaticContact CH2-CZ3 3.7Å; W182-W537 HydrophobicContact CH2-CZ3 3.7Å; W182-W537 HydrophobicContact CZ2-CZ3 4.36Å
183L49.7Very low64.5Low100 Ų10058.7 Ų58.752%0.52433%0.326SS..G310 helixtrans-63.4-16.9168.1-80.5157.4000112.6E181E181-L183 VanDerWaalsContact C-N 3.33Å; E181-L183 PolarHBondContact O-N 3.35Å
184S50.9Low65.8Low99 Ų9954 Ų5469%0.69231%0.305SS*.G310 helixtrans-89.5-17.217678.20000113.7S180 E181 W182S180-S184 PolarHBondContact O-N 3.22Å; E181-S184 WeakPolarHBondContact O-CB 3.29Å; E181-S184 PolarHBondContact O-N 3.37Å; E181-S184 PolarHBondContact O-OG 3.2Å; W182-S184 PolarHBondContact O-N 3.23Å
185E59.2Low67.2Low111 Ų11152.9 Ų52.952%0.51930%0.299SS..SBendtrans-69.4133.8175.7-146.297.3-137.900109.2W182 I187W182-E185 PolarHBondContact O-N 3.32Å; E185-I187 PolarHBondContact O-N 3.37Å
186K67.3Low68.9Low144 Ų14451.8 Ų51.863%0.62629%0.291SS*.  trans-69.9101.6179.2177.4160.1179.8144.70109.4S188 E448K186-S188 PolarHBondContact O-N 3.24Å; K186-E448 WeakPolarHBondContact CD-OE1 3.39Å; K186-E448 WeakPolarHBondContact CE-OE1 3.34Å; K186-E448 HydrophobicContact CG-CG 4.09Å; K186-E448 WeakPolarHBondContact CG-OE1 3.4Å; K186-E448 IonicContact NZ-OE1 3.65Å; K186-E448 PolarHBondContact NZ-OE1 3.25Å
187I76.1Confident70.9Confident20 Ų2052.2 Ų52.210%0.10329%0.286CS..  trans-64.3105.9174.3-64.1173.7000108.8E185 L446 L484E185-I187 PolarHBondContact O-N 3.37Å; I187-L446 HydrophobicContact CG2-CB 3.84Å; I187-L446 HydrophobicContact CG2-CD1 4.44Å; I187-L446 HydrophobicContact CG2-CD2 4.47Å; I187-L446 HydrophobicContact CG2-CG 4.49Å; I187-L484 HydrophobicContact CB-CD1 4.41Å; I187-L484 HydrophobicContact CD1-CD1 4.35Å; I187-L484 HydrophobicContact CG1-CD1 4.08Å; I187-L484 HydrophobicContact CG2-CD1 3.62Å
188S82.1Confident72.9Confident49 Ų4947.7 Ų47.734%0.34327%0.266SS..  trans-134.3166.9177.766.30000112.4K186 W537 P539K186-S188 PolarHBondContact O-N 3.24Å; S188-W537 PolarHBondContact O-NE1 2.9Å; S188-W537 VanDerWaalsContact O-NE1 3.09Å; S188-P539 CarbonylContact C-O 3.52Å; S188-P539 PolarHBondContact OG-O 2.99Å
189G88.5Confident74.8Confident20 Ų2046.9 Ų46.921%0.20626%0.259CS..SBendtrans91.7-151177.800000113.4L446 Y538 P539G189-L446 VanDerWaalsContact O-CB 3.3Å; G189-L446 WeakPolarHBondContact O-CB 3.47Å; G189-L446 PolarHBondContact O-N 2.92Å; G189-Y538 CarbonylContact C-O 3.46Å; G189-Y538 VanDerWaalsContact CA-O 3.26Å; G189-Y538 WeakPolarHBondContact CA-O 3.36Å; G189-P539 WeakPolarHBondContact CA-O 3.41Å; G189-P539 PolarHBondContact N-O 3.14Å
190C91.3Very high76.5Confident3 Ų347.2 Ų47.22%0.0225%0.253CS..EExtended strand (participates in β ladder)trans-128.8148.3-177.5-58.70000111.1V443 L444 Y538 T542 C543 L546C190-V443 HydrophobicContact CB-CG1 4.12Å; C190-L444 WeakPolarHBondContact CA-O 3.29Å; C190-Y538 PolarHBondContact N-O 3.26Å; C190-Y538 PolarHBondContact O-N 3.19Å; C190-T542 VanDerWaalsContact SG-C 3.56Å; C190-C543 HydrophobicContact CB-CB 4.33Å; C190-C543 WeakPolarHBondContact CB-SG 3.43Å; C190-C543 WeakPolarHBondContact SG-CA 3.43Å; C190-C543 WeakPolarHBondContact SG-CB 3.3Å; C190-C543 PolarHBondContact SG-N 3.47Å; C190-C543 CovalentContact SG-SG 2.06Å; C190-C543 PolarHBondContact SG-SG 3.33Å; C190-L546 HydrophobicContact CB-CD2 3.97Å
191L93.5Very high78.5Confident0 Ų043.8 Ų43.80%023%0.228CC..EExtended strand (participates in β ladder)trans-114.3125.1173-175.775.1000108.6L444 L446 L453 L480 I483 L484 F535 W537L191-L444 PolarHBondContact N-O 2.81Å; L191-L444 PolarHBondContact O-N 2.77Å; L191-L446 HydrophobicContact CB-CD1 4.15Å; L191-L446 HydrophobicContact CB-CD2 3.94Å; L191-L446 HydrophobicContact CB-CG 4.12Å; L191-L453 HydrophobicContact CD2-CD2 4.47Å; L191-L480 HydrophobicContact CD2-CD2 3.8Å; L191-I483 HydrophobicContact CD1-CG2 4.26Å; L191-I483 HydrophobicContact CD2-CG2 4.36Å; L191-L484 HydrophobicContact CD1-CD2 3.97Å; L191-F535 HydrophobicContact CD1-CB 4.27Å; L191-F535 HydrophobicContact CD2-CD1 4.22Å; L191-W537 HydrophobicContact CD1-CB 4.22Å
192T93.5Very high79.8Confident1 Ų138.4 Ų38.41%0.00620%0.204CC..EExtended strand (participates in β ladder)trans-95.8138.2169.553.40000110V442 V443 F535 Q536 Y538 L546 L550T192-V442 CarbonylContact C-O 3.58Å; T192-V442 WeakPolarHBondContact CA-O 3.4Å; T192-V443 HydrophobicContact CG2-CG2 3.99Å; T192-F535 WeakPolarHBondContact O-CA 3.47Å; T192-Q536 PolarHBondContact N-O 3.24Å; T192-Q536 PolarHBondContact O-N 3.42Å; T192-Q536 WeakPolarHBondContact OG1-CB 3.34Å; T192-Q536 PolarHBondContact OG1-O 2.9Å; T192-Y538 HydrophobicContact CG2-CD2 4.24Å; T192-Y538 HydrophobicContact CG2-CE2 3.83Å; T192-Y538 WeakPolarHBondContact OG1-CE2 3.24Å; T192-L546 HydrophobicContact CG2-CD2 3.57Å; T192-L546 HydrophobicContact CG2-CG 4.23Å; T192-L550 HydrophobicContact CG2-CD1 3.97Å
193I93.9Very high81.3Confident0 Ų037.9 Ų37.90%021%0.205CC..EExtended strand (participates in β ladder)trans-116.1121.6170.9-47.5176.4000107.9V196 F217 V442 L444 L453 A533 I534 F535I193-V196 HydrophobicContact CG2-CG2 3.5Å; I193-V196 VanDerWaalsContact CG2-CG2 3.5Å; I193-F217 HydrophobicContact CD1-CD1 3.68Å; I193-F217 HydrophobicContact CD1-CE1 4.17Å; I193-F217 HydrophobicContact CG2-CE1 4.14Å; I193-V442 HydrophobicContact CB-CB 4.38Å; I193-V442 PolarHBondContact N-O 3.22Å; I193-V442 PolarHBondContact O-N 2.93Å; I193-L444 HydrophobicContact CD1-CD1 3.5Å; I193-L444 HydrophobicContact CD1-CG 4.27Å; I193-L444 HydrophobicContact CG1-CD1 4.25Å; I193-L453 HydrophobicContact CD1-CD1 4.18Å; I193-L453 HydrophobicContact CD1-CD2 3.61Å; I193-A533 HydrophobicContact CG2-CB 3.97Å; I193-I534 CarbonylContact C-O 3.55Å; I193-I534 VanDerWaalsContact CA-O 3.29Å; I193-I534 WeakPolarHBondContact CA-O 3.01Å; I193-F535 HydrophobicContact CD1-CD1 4.44Å; I193-F535 HydrophobicContact CD1-CE1 4.19Å; I193-F535 HydrophobicContact CG1-CD1 3.99Å; I193-F535 HydrophobicContact CG1-CE1 4.18Å; I193-F535 HydrophobicContact CG2-CD1 4.36Å; I193-F535 HydrophobicContact CG2-CE1 4.17Å
194T89.3Confident82.3Confident16 Ų1636.2 Ų36.210%0.09820%0.202CC..EExtended strand (participates in β ladder)trans-130162.6-176.963.80000111.1V196 P441 I534T194-V196 VanDerWaalsContact C-N 3.27Å; T194-V196 PolarHBondContact O-N 3.3Å; T194-P441 HydrophobicContact CG2-CB 3.63Å; T194-I534 PolarHBondContact N-O 2.88Å; T194-I534 PolarHBondContact O-N 2.7Å
195S86Confident83.2Confident48 Ų4834.2 Ų34.234%0.33618%0.183SC..EExtended strand (participates in β ladder)trans51.345.4174.9-53.80000112.8R197 V438S195-R197 PolarHBondContact O-N 3.14Å; S195-V438 CarbonylContact C-O 3.55Å; S195-V438 WeakPolarHBondContact CA-O 3.43Å; S195-V438 PolarHBondContact N-O 3.39Å
196V92Very high84Confident1 Ų130.3 Ų30.31%0.00617%0.166CC..EExtended strand (participates in β ladder)trans-77.1116.9-177.6-172.70000109I193 T194 L215 F217 S437 V438 V531 S532 A533I193-V196 HydrophobicContact CG2-CG2 3.5Å; I193-V196 VanDerWaalsContact CG2-CG2 3.5Å; T194-V196 VanDerWaalsContact C-N 3.27Å; T194-V196 PolarHBondContact O-N 3.3Å; V196-L215 HydrophobicContact CB-CD1 4.13Å; V196-L215 HydrophobicContact CG1-CD1 3.44Å; V196-L215 VanDerWaalsContact CG1-CD1 3.44Å; V196-F217 HydrophobicContact CB-CZ 4.37Å; V196-F217 HydrophobicContact CG1-CE1 4.49Å; V196-F217 HydrophobicContact CG1-CZ 4.31Å; V196-F217 HydrophobicContact CG2-CE1 4.02Å; V196-F217 HydrophobicContact CG2-CZ 3.9Å; V196-S437 CarbonylContact O-C 3.58Å; V196-S437 VanDerWaalsContact O-CA 3.31Å; V196-S437 WeakPolarHBondContact O-CA 3.44Å; V196-V438 HydrophobicContact CB-CB 4.43Å; V196-V438 PolarHBondContact N-O 3.06Å; V196-V438 PolarHBondContact O-N 3.33Å; V196-V531 HydrophobicContact CG1-CG2 3.6Å; V196-S532 CarbonylContact C-O 3.59Å; V196-S532 VanDerWaalsContact CA-O 3.31Å; V196-S532 WeakPolarHBondContact CA-O 3.13Å; V196-A533 HydrophobicContact CG1-CB 4.41Å; V196-A533 HydrophobicContact CG2-CB 4.09Å
197R91.9Very high84.2Confident50 Ų5026.2 Ų26.219%0.18915%0.154CC..EExtended strand (participates in β ladder)trans-124.6122.5-176.3-164.9179.8-61.1159.5-4.2111.7D52 E57 S195 T199 V531 S532D52-R197 IonicContact OD2-CZ 3.08Å; D52-R197 IonicContact OD2-NE 3.02Å; D52-R197 IonicContact OD2-NH1 3.72Å; D52-R197 PolarHBondContact OD2-NH1 2.89Å; D52-R197 IonicContact OD2-NH2 2.83Å; D52-R197 PolarHBondContact OD2-NH2 3.11Å; E57-R197 WeakPolarHBondContact OE1-CD 3.37Å; E57-R197 IonicContact OE1-NE 2.92Å; E57-R197 IonicContact OE1-NH1 3.85Å; E57-R197 PolarHBondContact OE1-NH1 2.75Å; S195-R197 PolarHBondContact O-N 3.14Å; R197-T199 HydrophobicContact CG-CG2 4.19Å; R197-V531 CarbonylContact O-C 3.55Å; R197-V531 WeakPolarHBondContact O-CA 3.19Å; R197-S532 PolarHBondContact N-O 2.75Å; R197-S532 PolarHBondContact O-N 2.68Å
198C91.6Very high84Confident0 Ų033.6 Ų33.60%019%0.193CC..EExtended strand (participates in β ladder)trans-106.3126.9178.8-61.80000109.9L201 E435 Y436 F501 D530C198-L201 HydrophobicContact CB-CD1 3.91Å; C198-L201 HydrophobicContact CB-CD2 4.32Å; C198-L201 HydrophobicContact CB-CG 4.37Å; C198-E435 CarbonylContact O-C 3.57Å; C198-E435 VanDerWaalsContact O-CA 3.3Å; C198-E435 WeakPolarHBondContact O-CA 3.32Å; C198-Y436 WeakPolarHBondContact CB-O 3.2Å; C198-Y436 PolarHBondContact N-O 2.82Å; C198-Y436 PolarHBondContact O-N 2.83Å; C198-F501 HydrophobicContact CB-CE2 3.99Å; C198-D530 CarbonylContact C-O 3.58Å; C198-D530 VanDerWaalsContact CA-O 3.23Å; C198-D530 WeakPolarHBondContact CA-O 3.39Å
199T86.2Confident83.8Confident4 Ų433.9 Ų33.93%0.02520%0.203CC..EExtended strand (participates in β ladder)trans-133165.1-177.161.30000113.1E57 R197 L201 E435 G529 D530E57-T199 HydrophobicContact CB-CG2 4.3Å; E57-T199 HydrophobicContact CG-CG2 3.68Å; E57-T199 WeakPolarHBondContact OE1-CG2 3.42Å; R197-T199 HydrophobicContact CG-CG2 4.19Å; T199-L201 PolarHBondContact O-N 2.81Å; T199-E435 HydrophobicContact CG2-CG 4.24Å; T199-G529 CarbonylContact O-C 3.59Å; T199-G529 WeakPolarHBondContact O-CA 3.21Å; T199-D530 PolarHBondContact N-O 3.22Å; T199-D530 PolarHBondContact O-N 3.27Å
200R81.5Confident83.6Confident57 Ų5734.3 Ų34.322%0.21520%0.199CC..SBendtrans55.734.2-178.8-49.5-178.3-56.4116.116.4112.6R106 N202 T434 L526 G529 D530R106-R200 VanDerWaalsContact CZ-NE 3.29Å; R200-N202 PolarHBondContact O-N 3.42Å; R200-T434 PolarHBondContact N-O 3.38Å; R200-L526 PolarHBondContact NH1-O 2.84Å; R200-L526 PolarHBondContact NH2-O 2.85Å; R200-G529 WeakPolarHBondContact O-CA 3.42Å; R200-D530 IonicContact CZ-OD1 2.74Å; R200-D530 IonicContact CZ-OD2 3.99Å; R200-D530 IonicContact NE-OD2 3.25Å; R200-D530 PolarHBondContact NE-OD2 3.25Å; R200-D530 IonicContact NH2-OD1 3.95Å; R200-D530 PolarHBondContact NH2-OD1 3.36Å; R200-D530 IonicContact NH2-OD2 3.02Å; R200-D530 PolarHBondContact NH2-OD2 3.02Å
201L86.2Confident83.4Confident5 Ų536.4 Ų36.43%0.02621%0.214CC..  trans-72.8129.5-178.7-60.7174.6000110.5C198 T199 V203 M213 T434 L457 F501C198-L201 HydrophobicContact CB-CD1 3.91Å; C198-L201 HydrophobicContact CB-CD2 4.32Å; C198-L201 HydrophobicContact CB-CG 4.37Å; T199-L201 PolarHBondContact O-N 2.81Å; L201-V203 HydrophobicContact CB-CG1 4.35Å; L201-V203 PolarHBondContact O-N 2.75Å; L201-V203 VanDerWaalsContact O-N 3.12Å; L201-M213 HydrophobicContact CD1-CE 3.4Å; L201-T434 WeakPolarHBondContact CB-O 3.11Å; L201-T434 PolarHBondContact N-O 3.34Å; L201-L457 HydrophobicContact CD1-CD2 3.62Å; L201-L457 HydrophobicContact CD2-CD2 3.64Å; L201-L457 HydrophobicContact CG-CD2 4.25Å; L201-F501 HydrophobicContact CD2-CD2 4.14Å; L201-F501 HydrophobicContact CD2-CE2 4.14Å
202N77.7Confident83.3Confident35 Ų3538.5 Ų38.519%0.18722%0.224CC..  trans-85.786.2178.5179.132.5000111.3R200 D205 P510R200-N202 PolarHBondContact O-N 3.42Å; N202-D205 PolarHBondContact ND2-OD2 3.45Å; N202-P510 WeakPolarHBondContact ND2-CB 3.46Å; N202-P510 VanDerWaalsContact ND2-CG 3.26Å; N202-P510 WeakPolarHBondContact ND2-CG 2.81Å
203V78.4Confident83.2Confident32 Ų3238.6 Ų38.619%0.19422%0.224CC..G310 helixtrans-82.3-8.6-177.2-62.30000114.6L201 L206 I432 S433 T434L201-V203 HydrophobicContact CB-CG1 4.35Å; L201-V203 PolarHBondContact O-N 2.75Å; L201-V203 VanDerWaalsContact O-N 3.12Å; V203-L206 HydrophobicContact CB-CD1 3.75Å; V203-L206 HydrophobicContact CG1-CD1 4.14Å; V203-L206 WeakPolarHBondContact O-CB 3.42Å; V203-L206 WeakPolarHBondContact O-CD1 3.47Å; V203-L206 VanDerWaalsContact O-CG 3.24Å; V203-L206 WeakPolarHBondContact O-CG 3.31Å; V203-I432 HydrophobicContact CB-CG2 3.69Å; V203-I432 HydrophobicContact CG1-CG2 3.62Å; V203-I432 HydrophobicContact CG2-CG2 4.47Å; V203-S433 WeakPolarHBondContact CG1-O 3.3Å; V203-T434 HydrophobicContact CG2-CG2 3.97Å
204C71.3Confident83.1Confident66 Ų6638.8 Ų38.845%0.44623%0.225SC..G310 helixtrans-81-17-174.5-64.30000114.2L206 K512C204-L206 VanDerWaalsContact C-N 3.34Å; C204-K512 HydrophobicContact CB-CD 4.26Å; C204-K512 WeakPolarHBondContact SG-CE 3.21Å; C204-K512 PolarHBondContact SG-NZ 3.39Å
205D69.5Low83.3Confident57 Ų5738 Ų3831%0.30522%0.22SC..G310 helixtrans-98.919.4178-64.9-56.6000112N202 P510 M511N202-D205 PolarHBondContact ND2-OD2 3.45Å; D205-P510 WeakPolarHBondContact OD2-CA 3.38Å; D205-P510 WeakPolarHBondContact OD2-CB 3.04Å; D205-M511 VanDerWaalsContact OD1-CB 3.25Å; D205-M511 WeakPolarHBondContact OD1-CB 3.45Å; D205-M511 WeakPolarHBondContact OD1-CG 3.32Å; D205-M511 PolarHBondContact OD1-N 3.16Å; D205-M511 PolarHBondContact OD2-N 3Å
206L75.6Confident83.5Confident29 Ų2937.7 Ų37.715%0.15221%0.212CC..PPolyproline II helixtrans-72.4148.8-179.9-74.5171.1000112.6V203 C204 I432 T459 L473V203-L206 HydrophobicContact CB-CD1 3.75Å; V203-L206 HydrophobicContact CG1-CD1 4.14Å; V203-L206 WeakPolarHBondContact O-CB 3.42Å; V203-L206 WeakPolarHBondContact O-CD1 3.47Å; V203-L206 VanDerWaalsContact O-CG 3.24Å; V203-L206 WeakPolarHBondContact O-CG 3.31Å; C204-L206 VanDerWaalsContact C-N 3.34Å; L206-I432 HydrophobicContact CD1-CB 4.42Å; L206-I432 HydrophobicContact CD1-CD1 3.62Å; L206-I432 HydrophobicContact CD1-CG1 4.08Å; L206-I432 HydrophobicContact CD1-CG2 3.48Å; L206-I432 VanDerWaalsContact CD1-CG2 3.48Å; L206-T459 HydrophobicContact CD2-CG2 3.62Å; L206-L473 HydrophobicContact CD2-CD1 3.22Å; L206-L473 HydrophobicContact CD2-CD2 4Å; L206-L473 HydrophobicContact CD2-CG 4.23Å; L206-L473 HydrophobicContact CG-CD1 4.38Å
207P71.5Confident83.5Confident57 Ų5737.6 Ų37.637%0.3721%0.212SC..PPolyproline II helixtrans-59.1144.7172.9-17.229.2000111.7G209 H210 T471P207-G209 PolarHBondContact O-N 3.19Å; P207-H210 PolarHBondContact O-N 3.43Å; P207-T471 HydrophobicContact CG-CG2 4.35Å
208L73.4Confident83.2Confident176 Ų17635.9 Ų35.992%0.92121%0.207SC*.THydrogen-bonded Turntrans-60.3136.9179.9-75.191.7000111
209G78Confident82.9Confident54 Ų5435.9 Ų35.956%0.55721%0.207SC*.THydrogen-bonded Turntrans91.2-12.517700000114.8P207 S211 V461P207-G209 PolarHBondContact O-N 3.19Å; G209-S211 PolarHBondContact O-N 2.81Å; G209-V461 WeakPolarHBondContact O-CG1 3.39Å
210H84.5Confident82.4Confident29 Ų2935.7 Ų35.713%0.13421%0.206CC..  trans-70.3127.4174.4-71.9-129.9000109.4P207 I432 T459 R460 T471P207-H210 PolarHBondContact O-N 3.43Å; H210-I432 VanDerWaalsContact C-CD1 3.47Å; H210-I432 HydrophobicContact CB-CD1 4Å; H210-I432 VanDerWaalsContact O-CD1 3.28Å; H210-I432 WeakPolarHBondContact O-CD1 3.36Å; H210-T459 PolarHBondContact CE1-O 3.23Å; H210-T459 VanDerWaalsContact ND1-C 3.32Å; H210-T459 WeakPolarHBondContact ND1-CB 3.4Å; H210-T459 PolarHBondContact ND1-O 2.85Å; H210-T459 PolarHBondContact ND1-OG1 3.04Å; H210-R460 WeakPolarHBondContact CA-O 3.45Å; H210-R460 PolarHBondContact ND1-N 3.39Å; H210-T471 PolarHBondContact CE1-OG1 3.07Å
211S86.6Confident81.8Confident47 Ų4736.5 Ų36.533%0.32921%0.214SC..  trans-128-16.4-178.351.40000113.3G209 T431 I432 R460 A462G209-S211 PolarHBondContact O-N 2.81Å; S211-T431 WeakPolarHBondContact O-CA 3.22Å; S211-I432 PolarHBondContact O-N 2.8Å; S211-R460 PolarHBondContact N-O 2.93Å; S211-A462 WeakPolarHBondContact OG-CB 3.31Å; S211-A462 PolarHBondContact OG-N 3.1Å
212E90.6Very high80.7Confident45 Ų4539.9 Ų39.921%0.2123%0.229CC..EExtended strand (participates in β ladder)trans-116.8150.4179.4-70.6178.2178.600112A430 T459 R460 A462E212-A430 CarbonylContact C-O 3.51Å; E212-A430 VanDerWaalsContact CA-O 3.28Å; E212-A430 WeakPolarHBondContact CA-O 3.23Å; E212-T459 CarbonylContact O-C 3.55Å; E212-T459 WeakPolarHBondContact O-CA 3.2Å; E212-R460 HydrophobicContact CB-CG 4.04Å; E212-R460 PolarHBondContact N-O 3.28Å; E212-R460 VanDerWaalsContact N-O 3.16Å; E212-R460 PolarHBondContact O-N 2.94Å; E212-R460 IonicContact OE2-CZ 2.82Å; E212-R460 VanDerWaalsContact OE2-CZ 3.26Å; E212-R460 IonicContact OE2-NE 3.46Å; E212-R460 PolarHBondContact OE2-NE 3.46Å; E212-R460 IonicContact OE2-NH2 3.11Å; E212-R460 PolarHBondContact OE2-NH2 3.35Å; E212-A462 HydrophobicContact CG-CB 4.1Å
213M91.6Very high79.8Confident2 Ų239.1 Ų39.11%0.0122%0.224CC..EExtended strand (participates in β ladder)trans-133.1147.9172.361.9-174-62.600111.1L201 P429 A430 I432 S433 Y436 L457 Y458 T459L201-M213 HydrophobicContact CD1-CE 3.4Å; M213-P429 WeakPolarHBondContact O-CA 3.43Å; M213-A430 PolarHBondContact N-O 2.97Å; M213-A430 PolarHBondContact O-N 3.34Å; M213-I432 HydrophobicContact CB-CG1 4.13Å; M213-I432 HydrophobicContact CG-CG1 4.37Å; M213-S433 PolarHBondContact SD-N 3.16Å; M213-S433 VanDerWaalsContact SD-N 3.39Å; M213-Y436 HydrophobicContact CE-CD1 4.49Å; M213-Y436 HydrophobicContact CE-CD2 3.9Å; M213-Y436 HydrophobicContact CE-CG 3.67Å; M213-Y436 HydrophobicContact CG-CD2 3.69Å; M213-Y436 HydrophobicContact CG-CE2 4.14Å; M213-Y436 HydrophobicContact CG-CG 4.4Å; M213-Y436 WeakPolarHBondContact O-CE2 3.4Å; M213-Y436 HydrophobicContact SD-CD2 4Å; M213-Y436 HydrophobicContact SD-CG 4.31Å; M213-L457 HydrophobicContact CE-CD1 3.61Å; M213-L457 HydrophobicContact CE-CD2 3.76Å; M213-L457 HydrophobicContact CE-CG 4.16Å; M213-Y458 CarbonylContact C-O 3.51Å; M213-Y458 WeakPolarHBondContact CA-O 3.42Å; M213-T459 HydrophobicContact CB-CG2 4.18Å
214F92.1Very high78.7Confident4 Ų438.6 Ų38.62%0.01822%0.22CC..EExtended strand (participates in β ladder)trans-154.5157.517865.2-82.7000110.7D426 P429 Y458 R460 P470F214-D426 HydrophobicContact CD2-CB 4.25Å; F214-D426 HydrophobicContact CE2-CB 4.47Å; F214-P429 HydrophobicContact CB-CB 4.31Å; F214-Y458 HydrophobicContact CE1-CG 4.48Å; F214-Y458 HydrophobicContact CE2-CD2 4.27Å; F214-Y458 HydrophobicContact CE2-CG 4.18Å; F214-Y458 VanDerWaalsContact CZ-CB 3.42Å; F214-Y458 HydrophobicContact CZ-CD1 4.49Å; F214-Y458 HydrophobicContact CZ-CD2 4.47Å; F214-Y458 AromaticContact CZ-CG 3.93Å; F214-Y458 HydrophobicContact CZ-CG 3.93Å; F214-Y458 PolarHBondContact N-O 3.34Å; F214-Y458 PolarHBondContact O-N 3.25Å; F214-R460 HydrophobicContact CE1-CG 4.32Å; F214-P470 HydrophobicContact CE1-CB 3.88Å; F214-P470 HydrophobicContact CZ-CB 3.71Å; F214-P470 HydrophobicContact CZ-CG 4.04Å
215L93.7Very high77.8Confident0 Ų036.6 Ų36.60%021%0.207CC..EExtended strand (participates in β ladder)trans-95.7147.6172.8-72.8170.4000110.7V196 F217 D426 S427 Y436 V438 I455 C456 L457 F501V196-L215 HydrophobicContact CB-CD1 4.13Å; V196-L215 HydrophobicContact CG1-CD1 3.44Å; V196-L215 VanDerWaalsContact CG1-CD1 3.44Å; L215-F217 HydrophobicContact CB-CE2 3.86Å; L215-F217 HydrophobicContact CB-CZ 4.04Å; L215-F217 HydrophobicContact CD1-CZ 4.08Å; L215-D426 WeakPolarHBondContact O-CA 3.38Å; L215-S427 WeakPolarHBondContact CB-OG 3.48Å; L215-S427 PolarHBondContact N-OG 3.14Å; L215-S427 PolarHBondContact O-N 3.15Å; L215-S427 PolarHBondContact O-OG 3.35Å; L215-Y436 HydrophobicContact CB-CE1 4.25Å; L215-Y436 HydrophobicContact CD1-CD1 4.04Å; L215-Y436 HydrophobicContact CD1-CE1 3.71Å; L215-Y436 HydrophobicContact CG-CD1 4.03Å; L215-Y436 HydrophobicContact CG-CE1 3.59Å; L215-V438 HydrophobicContact CD1-CG2 4.2Å; L215-I455 HydrophobicContact CD2-CG2 3.98Å; L215-C456 CarbonylContact C-O 3.23Å; L215-C456 WeakPolarHBondContact CA-O 3.38Å; L215-L457 HydrophobicContact CD2-CB 3.93Å; L215-L457 HydrophobicContact CD2-CD1 3.79Å; L215-L457 HydrophobicContact CD2-CG 4.49Å; L215-L457 HydrophobicContact CG-CD1 4.11Å; L215-F501 HydrophobicContact CD2-CZ 4.34Å
216R90.3Very high76.9Confident41 Ų4135.5 Ų35.516%0.15520%0.202CC..EExtended strand (participates in β ladder)trans-128.4125.4174.3176.8169.9-72.2-170.62.9109.2E424 D426 C456 Y458R216-E424 WeakPolarHBondContact CD-OE1 3.46Å; R216-E424 HydrophobicContact CG-CG 3.58Å; R216-E424 IonicContact CZ-OE1 3.6Å; R216-E424 IonicContact NE-OE1 2.79Å; R216-E424 PolarHBondContact NE-OE1 2.77Å; R216-E424 IonicContact NH1-OE1 3.81Å; R216-E424 PolarHBondContact NH1-OE1 3.44Å; R216-E424 IonicContact NH2-OE1 2.7Å; R216-D426 WeakPolarHBondContact CB-OD1 3.48Å; R216-D426 VanDerWaalsContact CG-OD1 3.28Å; R216-D426 WeakPolarHBondContact CG-OD1 3.36Å; R216-D426 IonicContact CZ-OD1 2.86Å; R216-D426 IonicContact CZ-OD2 2.88Å; R216-D426 IonicContact NE-OD1 2.67Å; R216-D426 PolarHBondContact NE-OD1 3.08Å; R216-D426 IonicContact NE-OD2 3.57Å; R216-D426 IonicContact NH2-OD1 3.55Å; R216-D426 PolarHBondContact NH2-OD1 2.92Å; R216-D426 IonicContact NH2-OD2 3.48Å; R216-D426 PolarHBondContact NH2-OD2 3.45Å; R216-C456 PolarHBondContact N-O 3.43Å; R216-C456 PolarHBondContact O-N 2.98Å; R216-Y458 HydrophobicContact CB-CD2 3.85Å; R216-Y458 HydrophobicContact CB-CE2 3.69Å; R216-Y458 HydrophobicContact CG-CE2 4.19Å
217F91.2Very high75.5Confident0 Ų041.6 Ų41.60%022%0.223CC..EExtended strand (participates in β ladder)trans-104.3118.2179.1-56.3-93.7000107.9I193 V196 L215 E424 K425 V442 L444 I455I193-F217 HydrophobicContact CD1-CD1 3.68Å; I193-F217 HydrophobicContact CD1-CE1 4.17Å; I193-F217 HydrophobicContact CG2-CE1 4.14Å; V196-F217 HydrophobicContact CB-CZ 4.37Å; V196-F217 HydrophobicContact CG1-CE1 4.49Å; V196-F217 HydrophobicContact CG1-CZ 4.31Å; V196-F217 HydrophobicContact CG2-CE1 4.02Å; V196-F217 HydrophobicContact CG2-CZ 3.9Å; L215-F217 HydrophobicContact CB-CE2 3.86Å; L215-F217 HydrophobicContact CB-CZ 4.04Å; L215-F217 HydrophobicContact CD1-CZ 4.08Å; F217-E424 VanDerWaalsContact O-CA 3.3Å; F217-E424 WeakPolarHBondContact O-CA 3.27Å; F217-K425 WeakPolarHBondContact CD2-O 3.3Å; F217-K425 PolarHBondContact N-O 2.84Å; F217-K425 PolarHBondContact O-N 3.49Å; F217-V442 HydrophobicContact CB-CG1 4.25Å; F217-V442 HydrophobicContact CD2-CB 4.45Å; F217-V442 HydrophobicContact CD2-CG1 3.9Å; F217-V442 HydrophobicContact CD2-CG2 4.04Å; F217-V442 HydrophobicContact CE2-CG1 4.47Å; F217-V442 HydrophobicContact CE2-CG2 3.8Å; F217-V442 HydrophobicContact CG-CG1 4.02Å; F217-V442 HydrophobicContact CZ-CG2 4.26Å; F217-L444 HydrophobicContact CB-CD2 4.27Å; F217-I455 HydrophobicContact CD1-CB 4.47Å; F217-I455 HydrophobicContact CD1-CD1 4.27Å; F217-I455 HydrophobicContact CD1-CG1 3.84Å; F217-I455 HydrophobicContact CD1-CG2 4.19Å; F217-I455 HydrophobicContact CE1-CD1 4.11Å; F217-I455 HydrophobicContact CE1-CG1 4.07Å; F217-I455 HydrophobicContact CE1-CG2 3.85Å; F217-I455 HydrophobicContact CZ-CG2 4.48Å
218S86.2Confident74.2Confident13 Ų1340.5 Ų40.59%0.09122%0.219CC..EExtended strand (participates in β ladder)trans-128.4133-177.356.80000111.3F423 T454S218-F423 VanDerWaalsContact CA-O 3.29Å; S218-F423 WeakPolarHBondContact CA-O 3.38Å; S218-T454 PolarHBondContact N-O 3.23Å; S218-T454 PolarHBondContact O-N 2.86Å; S218-T454 WeakPolarHBondContact OG-CB 3.35Å; S218-T454 PolarHBondContact OG-O 3.19Å
219T85.5Confident72.8Confident0 Ų040.4 Ų40.40%022%0.219CC..EExtended strand (participates in β ladder)trans-108.9132175.759.70000110.7F423 L444 R450 C452 L453 L480T219-F423 PolarHBondContact N-O 3.08Å; T219-F423 VanDerWaalsContact N-O 3.07Å; T219-L444 HydrophobicContact CG2-CD1 4.05Å; T219-R450 VanDerWaalsContact OG1-CD 3.24Å; T219-R450 WeakPolarHBondContact OG1-CD 3.47Å; T219-R450 PolarHBondContact OG1-NE 3.17Å; T219-R450 PolarHBondContact OG1-NH1 3.15Å; T219-C452 CarbonylContact C-O 3.59Å; T219-C452 VanDerWaalsContact CA-O 3.29Å; T219-C452 WeakPolarHBondContact CA-O 3.23Å; T219-L453 HydrophobicContact CG2-CD1 4.25Å; T219-L480 HydrophobicContact CG2-CD1 4.47Å
220S74.6Confident71.3Confident1 Ų140.3 Ų40.31%0.00721%0.21CC..EExtended strand (participates in β ladder)trans-136.8159.8-178.354.70000112.9K222 K451 C452S220-K222 WeakPolarHBondContact CB-O 3.4Å; S220-K222 PolarHBondContact OG-O 3.03Å; S220-K451 PolarHBondContact O-N 3.01Å; S220-C452 PolarHBondContact N-O 2.77Å; S220-C452 PolarHBondContact O-N 2.88Å
221D69.5Low69.7Low73 Ų7339.3 Ų39.339%0.3921%0.206SC..SBendtrans-75.5-35.5172.865.4-33000112Q449D221-Q449 WeakPolarHBondContact CA-O 3.42Å; D221-Q449 WeakPolarHBondContact CB-O 3.38Å
222K63.7Low67.8Low77 Ų7737.5 Ų37.534%0.33519%0.192SC..SBendtrans-98.1155.8175.6-63.8-175.2-176.9-168.80111.1S220 V224S220-K222 WeakPolarHBondContact CB-O 3.4Å; S220-K222 PolarHBondContact OG-O 3.03Å; K222-V224 HydrophobicContact CB-CG2 3.79Å; K222-V224 PolarHBondContact O-N 2.99Å
223W58.4Low66.4Low19 Ų1937 Ų377%0.07219%0.193CC..  trans-75.7106.1166.2-154.9-7000107.5A175 D231 L232 F234 L321 S477 F479A175-W223 HydrophobicContact CB-CH2 4.1Å; A175-W223 HydrophobicContact CB-CZ3 4.36Å; W223-D231 CarbonylContact O-C 3.6Å; W223-D231 WeakPolarHBondContact O-CA 3.36Å; W223-D231 WeakPolarHBondContact O-CB 3.36Å; W223-L232 HydrophobicContact CB-CB 4.4Å; W223-L232 HydrophobicContact CG-CB 3.91Å; W223-L232 HydrophobicContact CG-CD1 4.38Å; W223-L232 PolarHBondContact O-N 3.27Å; W223-F234 HydrophobicContact CD2-CB 4.21Å; W223-F234 HydrophobicContact CE3-CB 3.4Å; W223-F234 HydrophobicContact CE3-CD1 4.29Å; W223-F234 AromaticContact CE3-CG 3.98Å; W223-F234 HydrophobicContact CE3-CG 3.98Å; W223-F234 HydrophobicContact CH2-CB 3.5Å; W223-F234 HydrophobicContact CZ2-CB 4.29Å; W223-F234 HydrophobicContact CZ3-CB 3Å; W223-F234 HydrophobicContact CZ3-CD1 4.49Å; W223-F234 HydrophobicContact CZ3-CD2 4.27Å; W223-F234 AromaticContact CZ3-CG 3.74Å; W223-F234 HydrophobicContact CZ3-CG 3.74Å; W223-L321 HydrophobicContact CB-CD2 4.42Å; W223-S477 VanDerWaalsContact NE1-CB 3.26Å; W223-S477 PolarHBondContact NE1-OG 3.45Å; W223-F479 HydrophobicContact CD2-CZ 4.05Å; W223-F479 HydrophobicContact CE3-CE1 4.13Å; W223-F479 AromaticContact CE3-CE2 3.91Å; W223-F479 HydrophobicContact CE3-CE2 3.91Å; W223-F479 AromaticContact CE3-CZ 3.32Å; W223-F479 HydrophobicContact CE3-CZ 3.32Å; W223-F479 HydrophobicContact CH2-CD2 4.44Å; W223-F479 AromaticContact CH2-CE2 3.49Å; W223-F479 HydrophobicContact CH2-CE2 3.49Å; W223-F479 VanDerWaalsContact CH2-CE2 3.49Å; W223-F479 AromaticContact CH2-CZ 3.84Å; W223-F479 HydrophobicContact CH2-CZ 3.84Å; W223-F479 HydrophobicContact CZ2-CE2 4.2Å; W223-F479 HydrophobicContact CZ2-CZ 4.48Å; W223-F479 HydrophobicContact CZ3-CE1 4.33Å; W223-F479 AromaticContact CZ3-CE2 3.29Å; W223-F479 HydrophobicContact CZ3-CE2 3.29Å; W223-F479 AromaticContact CZ3-CZ 3.17Å; W223-F479 HydrophobicContact CZ3-CZ 3.17Å
224V54.7Low64.8Low21 Ų2137.6 Ų37.613%0.12720%0.195CC..BIsolated β-bridgetrans-119.3141.3-168.1177.70000112.4K222 L232K222-V224 HydrophobicContact CB-CG2 3.79Å; K222-V224 PolarHBondContact O-N 2.99Å; V224-L232 VanDerWaalsContact C-CD1 3.47Å; V224-L232 WeakPolarHBondContact O-CD1 3.5Å; V224-L232 VanDerWaalsContact O-CG 3.31Å; V224-L232 WeakPolarHBondContact O-CG 3.24Å
225S51.6Low63.6Low23 Ų2338 Ų3816%0.16120%0.199CC..  trans-92.1148.4178.389.60000110.6R227 A228 S230S225-R227 VanDerWaalsContact C-N 3.29Å; S225-R227 PolarHBondContact O-N 2.7Å; S225-A228 PolarHBondContact O-N 2.67Å; S225-A228 VanDerWaalsContact OG-CB 3.3Å; S225-A228 WeakPolarHBondContact OG-CB 3.47Å; S225-A228 PolarHBondContact OG-N 2.85Å; S225-A228 VanDerWaalsContact OG-N 3.14Å; S225-A228 PolarHBondContact OG-O 3.2Å; S225-S230 PolarHBondContact N-O 2.96Å
226V50.6Low62.5Low34 Ų3438.4 Ų38.421%0.20620%0.201CC..SBendtrans-63.5-31.4-171.5-173.50000114.2T454 C456 Y458 P472 F475 V504V226-T454 HydrophobicContact CG2-CG2 4.31Å; V226-C456 HydrophobicContact CG1-CB 4.44Å; V226-C456 HydrophobicContact CG2-CB 3.78Å; V226-C456 VanDerWaalsContact CG2-SG 3.57Å; V226-Y458 HydrophobicContact CG1-CE1 4.15Å; V226-Y458 HydrophobicContact CG1-CE2 4.17Å; V226-Y458 WeakPolarHBondContact CG1-OH 3.44Å; V226-P472 HydrophobicContact CB-CB 4.15Å; V226-P472 HydrophobicContact CG1-CB 3.37Å; V226-P472 HydrophobicContact CG1-CG 3.8Å; V226-F475 HydrophobicContact CG2-CB 3.59Å; V226-F475 HydrophobicContact CG2-CD1 3.93Å; V226-F475 HydrophobicContact CG2-CD2 4.24Å; V226-F475 HydrophobicContact CG2-CG 3.63Å; V226-V504 HydrophobicContact CB-CG1 4.45Å
227R47.9Very low61.7Low158 Ų15839.4 Ų39.460%0.59621%0.212SC*.SBendtrans-101.5-19.6-178.5-96.2-160.9-71.5-121.52.4114.9S225 P472 V504S225-R227 VanDerWaalsContact C-N 3.29Å; S225-R227 PolarHBondContact O-N 2.7Å; R227-P472 HydrophobicContact CG-CG 3.71Å; R227-V504 HydrophobicContact CB-CG1 3.81Å; R227-V504 HydrophobicContact CG-CG1 3.69Å; R227-V504 PolarHBondContact NH2-O 3.13Å
228A42.8Very low61.3Low33 Ų3339.8 Ų39.827%0.27321%0.214SC..  trans-113127.7-179.700000107.1S225 S230S225-A228 PolarHBondContact O-N 2.67Å; S225-A228 VanDerWaalsContact OG-CB 3.3Å; S225-A228 WeakPolarHBondContact OG-CB 3.47Å; S225-A228 PolarHBondContact OG-N 2.85Å; S225-A228 VanDerWaalsContact OG-N 3.14Å; S225-A228 PolarHBondContact OG-O 3.2Å; A228-S230 WeakPolarHBondContact CB-OG 3.48Å; A228-S230 PolarHBondContact O-N 2.67Å
229N44.1Very low61.2Low175 Ų17544.4 Ų44.494%0.93623%0.229SC*.SBendtrans-56.416149.6-80.1-5.5000112.5
230S46.5Very low61.4Low52 Ų5244.4 Ų44.436%0.36423%0.229SC..SBendtrans-94.2151.7166.178.10000109.6S225 A228S225-S230 PolarHBondContact N-O 2.96Å; A228-S230 WeakPolarHBondContact CB-OG 3.48Å; A228-S230 PolarHBondContact O-N 2.67Å
231D50.5Low62Low8 Ų851.5 Ų51.54%0.04326%0.256CS..BIsolated β-bridgetrans-61.2154.2174.7-37-69.8000110.4W223 L320 L321 N322W223-D231 CarbonylContact O-C 3.6Å; W223-D231 WeakPolarHBondContact O-CA 3.36Å; W223-D231 WeakPolarHBondContact O-CB 3.36Å; D231-L320 WeakPolarHBondContact O-CD2 3.27Å; D231-L321 HydrophobicContact CB-CB 3.57Å; D231-N322 VanDerWaalsContact CG-CG 3.44Å; D231-N322 PolarHBondContact OD1-ND2 3.46Å; D231-N322 WeakPolarHBondContact OD2-CA 3.17Å; D231-N322 WeakPolarHBondContact OD2-CB 3.32Å; D231-N322 PolarHBondContact OD2-N 2.91Å; D231-N322 PolarHBondContact OD2-ND2 3.44Å
232L48.7Very low62.8Low9 Ų948.9 Ų48.95%0.04724%0.241CC..PPolyproline II helixtrans-67.8143.4168.5-87.2164.8000109.9W223 V224 F475 S477W223-L232 HydrophobicContact CB-CB 4.4Å; W223-L232 HydrophobicContact CG-CB 3.91Å; W223-L232 HydrophobicContact CG-CD1 4.38Å; W223-L232 PolarHBondContact O-N 3.27Å; V224-L232 VanDerWaalsContact C-CD1 3.47Å; V224-L232 WeakPolarHBondContact O-CD1 3.5Å; V224-L232 VanDerWaalsContact O-CG 3.31Å; V224-L232 WeakPolarHBondContact O-CG 3.24Å; L232-F475 HydrophobicContact CD1-CD2 4.31Å; L232-F475 HydrophobicContact CD1-CE2 3.56Å; L232-F475 HydrophobicContact CD1-CZ 4.33Å; L232-F475 HydrophobicContact CD2-CE1 4.36Å; L232-F475 HydrophobicContact CD2-CE2 3.34Å; L232-F475 HydrophobicContact CD2-CZ 3.22Å; L232-F475 HydrophobicContact CG-CE2 4.1Å; L232-F475 HydrophobicContact CG-CZ 4.41Å; L232-S477 VanDerWaalsContact CD1-CB 3.43Å
233P60Low63.8Low33 Ų3354.3 Ų54.321%0.21427%0.268CS..EExtended strand (participates in β ladder)trans-73.8135.4166.837.2-35.8000108.2E318 R319 L320P233-E318 HydrophobicContact CB-CB 4.31Å; P233-E318 HydrophobicContact CB-CG 3.7Å; P233-E318 WeakPolarHBondContact CB-OE1 3.33Å; P233-E318 HydrophobicContact CG-CG 4.18Å; P233-E318 WeakPolarHBondContact CG-OE1 3.18Å; P233-R319 CarbonylContact C-O 3.54Å; P233-R319 WeakPolarHBondContact CA-O 3.37Å; P233-L320 HydrophobicContact CB-CD2 3.81Å; P233-L320 HydrophobicContact CB-CG 4.45Å; P233-L320 HydrophobicContact CG-CD2 4.33Å
234F58.7Low65Low15 Ų1555.6 Ų55.67%0.06628%0.28CS..EExtended strand (participates in β ladder)trans-116.2147.6175.267.5-84.3000111.2F177 W223 L236 E318 R319 L321F177-F234 HydrophobicContact CE2-CD2 4.41Å; F177-F234 HydrophobicContact CE2-CE2 4.33Å; F177-F234 AromaticContact CZ-CD2 3.82Å; F177-F234 HydrophobicContact CZ-CD2 3.82Å; F177-F234 AromaticContact CZ-CE2 3.78Å; F177-F234 HydrophobicContact CZ-CE2 3.78Å; W223-F234 HydrophobicContact CD2-CB 4.21Å; W223-F234 HydrophobicContact CE3-CB 3.4Å; W223-F234 HydrophobicContact CE3-CD1 4.29Å; W223-F234 AromaticContact CE3-CG 3.98Å; W223-F234 HydrophobicContact CE3-CG 3.98Å; W223-F234 HydrophobicContact CH2-CB 3.5Å; W223-F234 HydrophobicContact CZ2-CB 4.29Å; W223-F234 HydrophobicContact CZ3-CB 3Å; W223-F234 HydrophobicContact CZ3-CD1 4.49Å; W223-F234 HydrophobicContact CZ3-CD2 4.27Å; W223-F234 AromaticContact CZ3-CG 3.74Å; W223-F234 HydrophobicContact CZ3-CG 3.74Å; F234-L236 HydrophobicContact CD2-CB 4.19Å; F234-L236 HydrophobicContact CD2-CD2 3.77Å; F234-L236 HydrophobicContact CE1-CD2 4.46Å; F234-L236 HydrophobicContact CE2-CB 3.99Å; F234-L236 HydrophobicContact CE2-CD2 3.14Å; F234-L236 HydrophobicContact CE2-CG 4.15Å; F234-L236 HydrophobicContact CZ-CD2 3.54Å; F234-E318 CarbonylContact O-C 3.5Å; F234-E318 VanDerWaalsContact O-CA 3.28Å; F234-E318 WeakPolarHBondContact O-CA 3.4Å; F234-R319 WeakPolarHBondContact CD1-O 3.25Å; F234-R319 HydrophobicContact CE1-CB 4.22Å; F234-R319 HydrophobicContact CE1-CG 4.22Å; F234-R319 WeakPolarHBondContact CE1-O 3.23Å; F234-R319 HydrophobicContact CZ-CB 4.42Å; F234-R319 HydrophobicContact CZ-CG 4.48Å; F234-R319 PolarHBondContact N-O 3.21Å; F234-R319 PolarHBondContact O-N 3.08Å; F234-L321 HydrophobicContact CD1-CD1 4.26Å; F234-L321 HydrophobicContact CE1-CD1 3.74Å; F234-L321 HydrophobicContact CZ-CD1 4.37Å
235A67.1Low66.1Low12 Ų1256.9 Ų56.910%0.09929%0.289CS..EExtended strand (participates in β ladder)trans-88.1125.4178.900000110.4A175 L289 L316 V317A175-A235 PolarHBondContact N-O 3.31Å; A175-A235 VanDerWaalsContact N-O 3.13Å; A235-L289 HydrophobicContact CB-CD1 4.29Å; A235-L316 HydrophobicContact CB-CD1 4.16Å; A235-V317 CarbonylContact C-O 3.53Å; A235-V317 VanDerWaalsContact CA-O 3.28Å; A235-V317 WeakPolarHBondContact CA-O 3.27Å
236L69Low67.4Low9 Ų964.3 Ų64.35%0.04732%0.321CS..EExtended strand (participates in β ladder)trans-135.7152.7175.368.1109.6000110.2F234 L238 V317 R319F234-L236 HydrophobicContact CD2-CB 4.19Å; F234-L236 HydrophobicContact CD2-CD2 3.77Å; F234-L236 HydrophobicContact CE1-CD2 4.46Å; F234-L236 HydrophobicContact CE2-CB 3.99Å; F234-L236 HydrophobicContact CE2-CD2 3.14Å; F234-L236 HydrophobicContact CE2-CG 4.15Å; F234-L236 HydrophobicContact CZ-CD2 3.54Å; L236-L238 HydrophobicContact CD1-CD1 4.16Å; L236-L238 HydrophobicContact CD1-CD2 3.19Å; L236-L238 HydrophobicContact CD1-CG 3.44Å; L236-L238 VanDerWaalsContact CD1-CG 3.44Å; L236-V317 PolarHBondContact N-O 3.35Å; L236-V317 PolarHBondContact O-N 2.81Å; L236-R319 HydrophobicContact CD2-CB 3.73Å
237V74.5Confident68.9Low62 Ų6264.1 Ų64.138%0.37632%0.322SS..EExtended strand (participates in β ladder)trans-98.7121.2177.8175.90000109.5P174 D314 L315 L316P174-V237 HydrophobicContact CB-CG2 4.04Å; P174-V237 HydrophobicContact CG-CG2 4.26Å; V237-D314 HydrophobicContact CG1-CB 4.18Å; V237-L315 CarbonylContact C-O 3.57Å; V237-L315 VanDerWaalsContact CA-O 3.29Å; V237-L315 WeakPolarHBondContact CA-O 3.5Å; V237-L316 HydrophobicContact CG2-CD1 3.73Å
238L82.3Confident70.8Confident8 Ų862 Ų624%0.04233%0.327CS..EExtended strand (participates in β ladder)trans-105.4129.4173.3-62.9-179.8000110.1L236 C280 L282 L315 V317L236-L238 HydrophobicContact CD1-CD1 4.16Å; L236-L238 HydrophobicContact CD1-CD2 3.19Å; L236-L238 HydrophobicContact CD1-CG 3.44Å; L236-L238 VanDerWaalsContact CD1-CG 3.44Å; L238-C280 WeakPolarHBondContact CD2-O 3.28Å; L238-L282 HydrophobicContact CD1-CB 4.25Å; L238-L282 HydrophobicContact CD1-CD1 3.69Å; L238-L315 HydrophobicContact CB-CB 4.4Å; L238-L315 PolarHBondContact N-O 3.41Å; L238-L315 WeakPolarHBondContact O-CB 3.44Å; L238-L315 PolarHBondContact O-N 3.04Å; L238-V317 HydrophobicContact CD1-CG2 4.24Å
239R84.1Confident72.9Confident110 Ų11061 Ų6142%0.41532%0.318SS..EExtended strand (participates in β ladder)trans-96104.3177.1-172.3168.2-70149.4-1.3110.8C280 Y313 D314R239-C280 VanDerWaalsContact O-CB 3.25Å; R239-C280 WeakPolarHBondContact O-CB 3.18Å; R239-Y313 CarbonylContact C-O 3.53Å; R239-Y313 WeakPolarHBondContact CA-O 3.49Å; R239-D314 IonicContact CZ-OD1 2.66Å; R239-D314 IonicContact NE-OD1 3.03Å; R239-D314 PolarHBondContact NE-OD1 3.3Å; R239-D314 IonicContact NH2-OD1 3.74Å; R239-D314 PolarHBondContact NH2-OD1 2.96Å; R239-D314 IonicContact NH2-OD2 3.34Å
240L89.2Confident75Confident0 Ų053 Ų530%028%0.276CS..EExtended strand (participates in β ladder)trans-88.1126.8177.7-173.4152.5000110.3K242 T249 I251 P276 A277 C280 E312 Y313 L315L240-K242 HydrophobicContact CD2-CG 3.96Å; L240-T249 HydrophobicContact CD1-CG2 4.13Å; L240-T249 HydrophobicContact CD2-CG2 3.82Å; L240-I251 HydrophobicContact CD1-CD1 3.75Å; L240-P276 HydrophobicContact CD2-CB 3.94Å; L240-P276 HydrophobicContact CG-CB 4.14Å; L240-A277 HydrophobicContact CD1-CB 3.99Å; L240-C280 HydrophobicContact CB-CB 4.25Å; L240-E312 CarbonylContact O-C 3.57Å; L240-E312 WeakPolarHBondContact O-CA 3.5Å; L240-Y313 HydrophobicContact CD2-CD2 3.82Å; L240-Y313 HydrophobicContact CD2-CE2 4.45Å; L240-Y313 PolarHBondContact N-O 3.48Å; L240-Y313 PolarHBondContact O-N 2.85Å; L240-L315 HydrophobicContact CB-CD1 3.96Å; L240-L315 HydrophobicContact CB-CG 4.36Å; L240-L315 HydrophobicContact CD1-CD1 4.02Å
241R88.6Confident77.1Confident150 Ų15051.8 Ų51.857%0.56627%0.266SS*.EExtended strand (participates in β ladder)trans-120.1119.2178-69.1-178.9160.3166.5-5.9111P276 T311 E312R241-P276 WeakPolarHBondContact O-CB 3.25Å; R241-T311 CarbonylContact C-O 3.49Å; R241-T311 WeakPolarHBondContact CA-O 3.49Å; R241-E312 HydrophobicContact CG-CG 4.16Å; R241-E312 IonicContact CZ-OE1 2.88Å; R241-E312 IonicContact NE-OE1 3.33Å; R241-E312 PolarHBondContact NE-OE1 2.95Å; R241-E312 IonicContact NH2-OE1 2.91Å; R241-E312 PolarHBondContact NH2-OE1 2.84Å
242K87Confident79Confident18 Ų1855.5 Ų55.58%0.07829%0.285CS..  trans-86.4151170.9-62.4-177.8173.9-173.10110.9L240 S244 P245 A247 T249 L306 T311 Y313L240-K242 HydrophobicContact CD2-CG 3.96Å; K242-S244 WeakPolarHBondContact CB-O 3.39Å; K242-P245 PolarHBondContact NZ-O 3.29Å; K242-A247 WeakPolarHBondContact CD-O 3.44Å; K242-A247 VanDerWaalsContact CE-O 3.24Å; K242-A247 WeakPolarHBondContact CE-O 3.47Å; K242-A247 PolarHBondContact NZ-O 3.07Å; K242-T249 HydrophobicContact CD-CG2 4.46Å; K242-T249 HydrophobicContact CG-CG2 4.44Å; K242-L306 WeakPolarHBondContact CE-O 3.26Å; K242-L306 PolarHBondContact NZ-O 2.99Å; K242-T311 PolarHBondContact N-O 2.93Å; K242-Y313 HydrophobicContact CD-CE2 3.9Å; K242-Y313 HydrophobicContact CG-CE2 4.19Å
243Q84.5Confident80.9Confident191 Ų19155.8 Ų55.889%0.89329%0.286SS*.SBendtrans-76.3-32.3174.5-168.8168.710.600112.6
244S82.7Confident82.1Confident46 Ų4659.4 Ų59.432%0.32230%0.295SS..SBendtrans-142.5156.9172.471.20000109.6K242 E246 A247K242-S244 WeakPolarHBondContact CB-O 3.39Å; S244-E246 PolarHBondContact O-N 3.06Å; S244-A247 WeakPolarHBondContact O-CB 3.32Å; S244-A247 PolarHBondContact O-N 3.34Å; S244-A247 WeakPolarHBondContact OG-CB 3.49Å; S244-A247 PolarHBondContact OG-N 3.22Å
245P77.4Confident82.7Confident49 Ų4966.4 Ų66.432%0.31832%0.321SS..THydrogen-bonded Turntrans-60.2-34.3178.421.4-32.1000112.7K242 A247 T311K242-P245 PolarHBondContact NZ-O 3.29Å; P245-A247 VanDerWaalsContact C-N 3.34Å; P245-T311 HydrophobicContact CB-CG2 4.43Å
246E79.7Confident82.4Confident179 Ų17968.6 Ų68.684%0.83634%0.336SS*.THydrogen-bonded Turntrans-76.1-18.9180-66.2154.1-17000113.5S244S244-E246 PolarHBondContact O-N 3.06Å
247A82.5Confident81.7Confident29 Ų2977.9 Ų77.924%0.2437%0.372CS..SBendtrans-64.5141.3179.400000111.2K242 S244 P245K242-A247 WeakPolarHBondContact CD-O 3.44Å; K242-A247 VanDerWaalsContact CE-O 3.24Å; K242-A247 WeakPolarHBondContact CE-O 3.47Å; K242-A247 PolarHBondContact NZ-O 3.07Å; S244-A247 WeakPolarHBondContact O-CB 3.32Å; S244-A247 PolarHBondContact O-N 3.34Å; S244-A247 WeakPolarHBondContact OG-CB 3.49Å; S244-A247 PolarHBondContact OG-N 3.22Å; P245-A247 VanDerWaalsContact C-N 3.34Å
248T87.3Confident80.3Confident113 Ų11377.4 Ų77.469%0.69338%0.38SS*.  trans-72.2147.5172.961.10000110.1G250T248-G250 VanDerWaalsContact C-N 3.26Å; T248-G250 PolarHBondContact O-N 3.28Å
249T87.3Confident78.3Confident14 Ų1484.2 Ų84.29%0.08642%0.415CS..  trans-73.9-20.7177.551.70000112.9L240 K242 S275 P276 A277 L306L240-T249 HydrophobicContact CD1-CG2 4.13Å; L240-T249 HydrophobicContact CD2-CG2 3.82Å; K242-T249 HydrophobicContact CD-CG2 4.46Å; K242-T249 HydrophobicContact CG-CG2 4.44Å; T249-S275 PolarHBondContact O-OG 3.36Å; T249-P276 WeakPolarHBondContact O-CD 3.37Å; T249-A277 WeakPolarHBondContact O-CB 3.24Å; T249-A277 PolarHBondContact O-N 3Å; T249-L306 HydrophobicContact CG2-CB 4.05Å; T249-L306 HydrophobicContact CG2-CD2 4.27Å
250G88.2Confident76.3Confident6 Ų689.4 Ų89.46%0.06244%0.441CS..  trans76.325.1-173.500000114.5T248 L272T248-G250 VanDerWaalsContact C-N 3.26Å; T248-G250 PolarHBondContact O-N 3.28Å; G250-L272 PolarHBondContact O-N 3.33Å
251I90.7Very high73.9Confident27 Ų2796.4 Ų96.414%0.13847%0.471CS..EExtended strand (participates in β ladder)trans-104.3131.7179.5-53.3171.2000109.4L240 F253 V268 A277 L282 L306L240-I251 HydrophobicContact CD1-CD1 3.75Å; I251-F253 HydrophobicContact CG2-CD1 4.14Å; I251-F253 HydrophobicContact CG2-CE1 3.72Å; I251-F253 HydrophobicContact CG2-CE2 4.15Å; I251-F253 HydrophobicContact CG2-CZ 3.73Å; I251-V268 HydrophobicContact CG2-CG1 4.18Å; I251-V268 HydrophobicContact CG2-CG2 4.32Å; I251-A277 HydrophobicContact CD1-CB 3.79Å; I251-A277 HydrophobicContact CG1-CB 3.24Å; I251-L282 HydrophobicContact CD1-CD2 3.48Å; I251-L282 VanDerWaalsContact CD1-CD2 3.48Å; I251-L282 HydrophobicContact CG1-CD2 3.69Å; I251-L282 HydrophobicContact CG2-CD2 4.03Å; I251-L306 HydrophobicContact CD1-CD1 3.93Å
252L89.3Confident71.6Confident85 Ų8591.5 Ų91.545%0.44546%0.462SS..EExtended strand (participates in β ladder)trans-111.7124.1166.8-174.364.5000109.2L269 E270L252-L269 HydrophobicContact CD2-CD2 3.84Å; L252-L269 HydrophobicContact CD2-CG 4.46Å; L252-L269 HydrophobicContact CG-CB 4.44Å; L252-L269 HydrophobicContact CG-CD2 4.23Å; L252-L269 WeakPolarHBondContact O-CA 3.43Å; L252-L269 WeakPolarHBondContact O-CB 3.21Å; L252-L269 PolarHBondContact O-N 3.12Å; L252-E270 HydrophobicContact CB-CB 4.08Å; L252-E270 HydrophobicContact CD2-CB 4.27Å; L252-E270 PolarHBondContact N-O 2.86Å; L252-E270 PolarHBondContact O-N 2.82Å
253F89.8Confident69.8Low16 Ų1692.8 Ų92.87%0.0748%0.476CS..EExtended strand (participates in β ladder)trans-90.7144.3175.7-63.9-66.4000111.5I251 R255 V266 E267 V268 V288 D299 A302 I303 L306I251-F253 HydrophobicContact CG2-CD1 4.14Å; I251-F253 HydrophobicContact CG2-CE1 3.72Å; I251-F253 HydrophobicContact CG2-CE2 4.15Å; I251-F253 HydrophobicContact CG2-CZ 3.73Å; F253-R255 PolarHBondContact O-N 2.9Å; F253-V266 HydrophobicContact CB-CG1 4.26Å; F253-V266 HydrophobicContact CD1-CG1 3.38Å; F253-V266 HydrophobicContact CD2-CG1 4.48Å; F253-V266 HydrophobicContact CE1-CG1 3.74Å; F253-V266 HydrophobicContact CG-CG1 3.79Å; F253-V266 HydrophobicContact CZ-CG1 4.42Å; F253-E267 CarbonylContact C-O 3.51Å; F253-E267 WeakPolarHBondContact CA-O 3.47Å; F253-V268 HydrophobicContact CD1-CG2 4.4Å; F253-V268 HydrophobicContact CE1-CG2 4.16Å; F253-V288 HydrophobicContact CE1-CG2 3.84Å; F253-D299 HydrophobicContact CB-CB 3.87Å; F253-D299 HydrophobicContact CG-CB 4.48Å; F253-A302 HydrophobicContact CD2-CB 4.17Å; F253-A302 HydrophobicContact CE1-CB 4.45Å; F253-A302 HydrophobicContact CE2-CB 3.54Å; F253-A302 HydrophobicContact CZ-CB 3.7Å; F253-I303 HydrophobicContact CD2-CD1 4.34Å; F253-I303 HydrophobicContact CD2-CG1 3.76Å; F253-I303 HydrophobicContact CE2-CG1 4.03Å; F253-L306 HydrophobicContact CE2-CD1 3.97Å; F253-L306 HydrophobicContact CZ-CD1 3.79Å
254R85.1Confident68.7Low108 Ų10892.1 Ų92.141%0.40847%0.466SS..  trans-68.8128172.3-172172.4-67.6160.76.2109.2S256 E267 L269R254-S256 PolarHBondContact O-N 3.12Å; R254-E267 HydrophobicContact CB-CB 4.25Å; R254-E267 IonicContact CZ-OE1 2.68Å; R254-E267 IonicContact CZ-OE2 2.89Å; R254-E267 PolarHBondContact N-O 2.98Å; R254-E267 IonicContact NE-OE1 2.63Å; R254-E267 IonicContact NE-OE2 3.91Å; R254-E267 IonicContact NH1-OE1 3.32Å; R254-E267 PolarHBondContact NH1-OE1 3.03Å; R254-E267 IonicContact NH1-OE2 3.74Å; R254-E267 PolarHBondContact NH1-OE2 3.12Å; R254-E267 IonicContact NH2-OE1 3.71Å; R254-E267 PolarHBondContact NH2-OE1 3.24Å; R254-E267 VanDerWaalsContact NH2-OE1 3.08Å; R254-L269 HydrophobicContact CB-CB 4.08Å; R254-L269 HydrophobicContact CB-CD1 4.5Å
255R71.5Confident68.1Low162 Ų16291.5 Ų91.561%0.61146%0.461SS*.  trans-75.7106.8177.8-136.8171.6-161168.33.4109.6F253 Y257F253-R255 PolarHBondContact O-N 2.9Å; R255-Y257 PolarHBondContact O-N 3.34Å
256S59.6Low68.4Low59 Ų5989.3 Ų89.341%0.41345%0.447SS..  trans-72.699.3178.1-46.20000110R254 G258 S265R254-S256 PolarHBondContact O-N 3.12Å; S256-G258 PolarHBondContact O-N 2.78Å; S256-G258 VanDerWaalsContact O-N 3.07Å; S256-S265 PolarHBondContact OG-O 3.3Å
257Y53.6Low68.7Low204 Ų20482.4 Ų82.480%0.842%0.415SS*.  trans-68.5104.1164.8-64-78.8000107.6R255 L259R255-Y257 PolarHBondContact O-N 3.34Å; Y257-L259 PolarHBondContact O-N 3.45Å
258G46Very low69Low52 Ų5281 Ų8154%0.53640%0.403SS..  trans-62.3108.5-174.900000111.6S256 K260S256-G258 PolarHBondContact O-N 2.78Å; S256-G258 VanDerWaalsContact O-N 3.07Å; G258-K260 PolarHBondContact O-N 3.03Å; G258-K260 VanDerWaalsContact O-N 3.15Å
259L41Very low69Low151 Ų15179.2 Ų79.279%0.79139%0.389SS*.  trans-57.2116139.4-86.597.6000105.2Y257 K261 A262Y257-L259 PolarHBondContact O-N 3.45Å; L259-K261 PolarHBondContact O-N 3.47Å; L259-A262 PolarHBondContact O-N 3.34Å
260K40.6Very low69.2Low219 Ų21983.3 Ų83.395%0.95241%0.407SS*.THydrogen-bonded Turntrans-55.47.7-167.3-71.8-178175.1177.30116.7G258G258-K260 PolarHBondContact O-N 3.03Å; G258-K260 VanDerWaalsContact O-N 3.15Å
261K39.1Very low69.4Low147 Ų14784.1 Ų84.164%0.63941%0.411SS*.THydrogen-bonded Turntrans-133.1-1.2-174.2-72-178.4177.9167.30116.2L259L259-K261 PolarHBondContact O-N 3.47Å
262A41.3Very low69.4Low46 Ų4687.3 Ų87.338%0.3843%0.428SS..SBendtrans-97.3145.2178.900000112.1L259 R264L259-A262 PolarHBondContact O-N 3.34Å; A262-R264 PolarHBondContact O-N 2.8Å
263A49.5Very low69.5Low45 Ų4587.5 Ų87.537%0.37244%0.441SS..  trans-54.9129.316800000109.4S265A263-S265 PolarHBondContact O-N 3.41Å; A263-S265 VanDerWaalsContact O-N 3.16Å
264R60.2Low69.4Low178 Ų17893.3 Ų93.367%0.67247%0.473SS*.  trans-77.199.7-178.9-68.9179.8179.5165.60.1108.9A262 R297A262-R264 PolarHBondContact O-N 2.8Å; R264-R297 VanDerWaalsContact CB-O 3.27Å; R264-R297 WeakPolarHBondContact CB-O 3.39Å
265S69.9Low69.7Low32 Ų3288.8 Ų88.822%0.22446%0.458CS..  trans-80.315016657.70000110.6S256 A263S256-S265 PolarHBondContact OG-O 3.3Å; A263-S265 PolarHBondContact O-N 3.41Å; A263-S265 VanDerWaalsContact O-N 3.16Å
266V84Confident70.6Confident3 Ų382 Ų822%0.01844%0.435CS..  trans-110.599.7176.7179.40000108.8F253 I287 V288 I296 A302F253-V266 HydrophobicContact CB-CG1 4.26Å; F253-V266 HydrophobicContact CD1-CG1 3.38Å; F253-V266 HydrophobicContact CD2-CG1 4.48Å; F253-V266 HydrophobicContact CE1-CG1 3.74Å; F253-V266 HydrophobicContact CG-CG1 3.79Å; F253-V266 HydrophobicContact CZ-CG1 4.42Å; V266-I287 WeakPolarHBondContact O-CA 3.25Å; V266-V288 PolarHBondContact O-N 3.03Å; V266-I296 HydrophobicContact CB-CG2 3.97Å; V266-I296 HydrophobicContact CG1-CG2 4.3Å; V266-I296 HydrophobicContact CG2-CG2 3.49Å; V266-I296 VanDerWaalsContact CG2-CG2 3.49Å; V266-A302 HydrophobicContact CG1-CB 4.19Å
267E85.7Confident72.1Confident35 Ų3579.2 Ų79.216%0.16442%0.416CS..BIsolated β-bridgetrans-96138.5-177.9-170.6-175.5164.500110.6F253 R254 L269 D286F253-E267 CarbonylContact C-O 3.51Å; F253-E267 WeakPolarHBondContact CA-O 3.47Å; R254-E267 HydrophobicContact CB-CB 4.25Å; R254-E267 IonicContact CZ-OE1 2.68Å; R254-E267 IonicContact CZ-OE2 2.89Å; R254-E267 PolarHBondContact N-O 2.98Å; R254-E267 IonicContact NE-OE1 2.63Å; R254-E267 IonicContact NE-OE2 3.91Å; R254-E267 IonicContact NH1-OE1 3.32Å; R254-E267 PolarHBondContact NH1-OE1 3.03Å; R254-E267 IonicContact NH1-OE2 3.74Å; R254-E267 PolarHBondContact NH1-OE2 3.12Å; R254-E267 IonicContact NH2-OE1 3.71Å; R254-E267 PolarHBondContact NH2-OE1 3.24Å; R254-E267 VanDerWaalsContact NH2-OE1 3.08Å; E267-L269 PolarHBondContact O-N 2.86Å; E267-D286 CarbonylContact C-O 3.59Å; E267-D286 WeakPolarHBondContact CA-O 3.3Å
268V89.3Confident73.7Confident0 Ų071.4 Ų71.40%039%0.393CS..EExtended strand (participates in β ladder)trans-73.4114.9171.41800000108.1I251 F253 V271 L282 G285 D286 V288I251-V268 HydrophobicContact CG2-CG1 4.18Å; I251-V268 HydrophobicContact CG2-CG2 4.32Å; F253-V268 HydrophobicContact CD1-CG2 4.4Å; F253-V268 HydrophobicContact CE1-CG2 4.16Å; V268-V271 HydrophobicContact CG1-CG2 3.5Å; V268-V271 VanDerWaalsContact CG1-CG2 3.5Å; V268-L282 HydrophobicContact CG1-CD2 4.25Å; V268-L282 HydrophobicContact CG2-CD1 4.28Å; V268-L282 HydrophobicContact CG2-CD2 3.87Å; V268-L282 HydrophobicContact CG2-CG 4.13Å; V268-G285 PolarHBondContact O-N 3.21Å; V268-D286 HydrophobicContact CB-CB 4.19Å; V268-D286 HydrophobicContact CG2-CB 3.95Å; V268-D286 WeakPolarHBondContact CG2-O 3.42Å; V268-D286 PolarHBondContact N-O 3.17Å; V268-V288 HydrophobicContact CG2-CG2 4.03Å
269L88.4Confident75.7Confident75 Ų7576.4 Ų76.439%0.39340%0.4SS..EExtended strand (participates in β ladder)trans-79.5-47.5176.4179.563.2000110.9L252 R254 E267L252-L269 HydrophobicContact CD2-CD2 3.84Å; L252-L269 HydrophobicContact CD2-CG 4.46Å; L252-L269 HydrophobicContact CG-CB 4.44Å; L252-L269 HydrophobicContact CG-CD2 4.23Å; L252-L269 WeakPolarHBondContact O-CA 3.43Å; L252-L269 WeakPolarHBondContact O-CB 3.21Å; L252-L269 PolarHBondContact O-N 3.12Å; R254-L269 HydrophobicContact CB-CB 4.08Å; R254-L269 HydrophobicContact CB-CD1 4.5Å; E267-L269 PolarHBondContact O-N 2.86Å
270E91Very high77.9Confident99 Ų9970.2 Ų70.246%0.46337%0.37SS..EExtended strand (participates in β ladder)trans-149.5148-174.1-166.6-177166.200109.9L252L252-E270 HydrophobicContact CB-CB 4.08Å; L252-E270 HydrophobicContact CD2-CB 4.27Å; L252-E270 PolarHBondContact N-O 2.86Å; L252-E270 PolarHBondContact O-N 2.82Å
271V92.2Very high80Confident24 Ų2461.2 Ų61.215%0.14534%0.339CS..EExtended strand (participates in β ladder)trans-124.3119174.1-179.30000107.7V268 A277 A278 L282V268-V271 HydrophobicContact CG1-CG2 3.5Å; V268-V271 VanDerWaalsContact CG1-CG2 3.5Å; V271-A277 HydrophobicContact CG1-CB 3.74Å; V271-A278 HydrophobicContact CG1-CB 3.93Å; V271-L282 HydrophobicContact CG2-CB 4.39Å; V271-L282 HydrophobicContact CG2-CD2 4.25Å; V271-L282 HydrophobicContact CG2-CG 4.31Å
272L91.3Very high82.4Confident94 Ų9454.6 Ų54.649%0.49231%0.31SS..  trans-66.4137179.8-65.2-179.6000110.6G250 S275 A278G250-L272 PolarHBondContact O-N 3.33Å; L272-S275 WeakPolarHBondContact O-CB 3.39Å; L272-S275 PolarHBondContact O-N 2.86Å; L272-S275 PolarHBondContact O-OG 3.19Å; L272-A278 WeakPolarHBondContact O-CB 3.47Å
273A90.6Very high84.5Confident88 Ų8855.4 Ų55.473%0.72731%0.305SS*.THydrogen-bonded Turntrans-57.7147.6174.300000111.6S275A273-S275 PolarHBondContact O-N 2.64Å
274D86.9Confident86.3Confident139 Ų13956.5 Ų56.574%0.74331%0.309SS*.THydrogen-bonded Turntrans574.4-177.7-62-41.9000116.8K279D274-K279 VanDerWaalsContact O-CE 3.23Å; D274-K279 WeakPolarHBondContact O-CE 3.41Å; D274-K279 PolarHBondContact O-NZ 3.04Å
275S91.7Very high87.3Confident12 Ų1249.1 Ų49.18%0.08429%0.288CS..SBendtrans-74.6161.7177.5740000112.8T249 L272 A273 A277 A278 K279T249-S275 PolarHBondContact O-OG 3.36Å; L272-S275 WeakPolarHBondContact O-CB 3.39Å; L272-S275 PolarHBondContact O-N 2.86Å; L272-S275 PolarHBondContact O-OG 3.19Å; A273-S275 PolarHBondContact O-N 2.64Å; S275-A277 PolarHBondContact O-N 3.28Å; S275-A277 PolarHBondContact OG-N 3.47Å; S275-A278 PolarHBondContact O-N 2.94Å; S275-A278 VanDerWaalsContact O-N 3.17Å; S275-A278 PolarHBondContact OG-N 2.88Å; S275-K279 WeakPolarHBondContact O-CG 3.38Å; S275-K279 PolarHBondContact O-N 3.02Å
276P90Very high87.9Confident21 Ų2147.6 Ų47.614%0.13628%0.278CS..Hα-helixtrans-49.8-36.6170.6-32.238.9000114.2L240 R241 T249 K279 C280L240-P276 HydrophobicContact CD2-CB 3.94Å; L240-P276 HydrophobicContact CG-CB 4.14Å; R241-P276 WeakPolarHBondContact O-CB 3.25Å; T249-P276 WeakPolarHBondContact O-CD 3.37Å; P276-K279 PolarHBondContact O-N 3.08Å; P276-C280 PolarHBondContact O-N 2.93Å
277A91.1Very high87.8Confident0 Ų049.4 Ų49.40%029%0.287CS..Hα-helixtrans-71.5-40.6179.200000113.4L240 T249 I251 V271 S275 K279 C280 G281 L282L240-A277 HydrophobicContact CD1-CB 3.99Å; T249-A277 WeakPolarHBondContact O-CB 3.24Å; T249-A277 PolarHBondContact O-N 3Å; I251-A277 HydrophobicContact CD1-CB 3.79Å; I251-A277 HydrophobicContact CG1-CB 3.24Å; V271-A277 HydrophobicContact CG1-CB 3.74Å; S275-A277 PolarHBondContact O-N 3.28Å; S275-A277 PolarHBondContact OG-N 3.47Å; A277-K279 VanDerWaalsContact C-N 3.31Å; A277-K279 PolarHBondContact O-N 3.18Å; A277-C280 PolarHBondContact O-N 3.5Å; A277-C280 PolarHBondContact O-SG 3.06Å; A277-G281 PolarHBondContact O-N 3.25Å; A277-L282 HydrophobicContact CB-CB 4.31Å; A277-L282 HydrophobicContact CB-CD2 4.09Å; A277-L282 VanDerWaalsContact O-CB 3.3Å; A277-L282 WeakPolarHBondContact O-CB 3.36Å; A277-L282 PolarHBondContact O-N 3.34Å
278A88.5Confident87.8Confident40 Ų4048 Ų4833%0.33128%0.28SS..Hα-helixtrans-62.7-42.5172.600000110.7V271 L272 S275 C280 G281V271-A278 HydrophobicContact CG1-CB 3.93Å; L272-A278 WeakPolarHBondContact O-CB 3.47Å; S275-A278 PolarHBondContact O-N 2.94Å; S275-A278 VanDerWaalsContact O-N 3.17Å; S275-A278 PolarHBondContact OG-N 2.88Å; A278-C280 VanDerWaalsContact C-N 3.32Å; A278-C280 PolarHBondContact O-N 2.95Å; A278-G281 PolarHBondContact O-N 2.92Å
279K88Confident87.2Confident156 Ų15648.9 Ų48.968%0.67829%0.285SS*.Hα-helixtrans-65.6-30.8179.8-71173.4-177.9167.20113.7D274 S275 P276 A277 G281D274-K279 VanDerWaalsContact O-CE 3.23Å; D274-K279 WeakPolarHBondContact O-CE 3.41Å; D274-K279 PolarHBondContact O-NZ 3.04Å; S275-K279 WeakPolarHBondContact O-CG 3.38Å; S275-K279 PolarHBondContact O-N 3.02Å; P276-K279 PolarHBondContact O-N 3.08Å; A277-K279 VanDerWaalsContact C-N 3.31Å; A277-K279 PolarHBondContact O-N 3.18Å; K279-G281 PolarHBondContact O-N 3.02Å
280C87.3Confident86.8Confident22 Ų2245.6 Ų45.615%0.14927%0.268CS..THydrogen-bonded Turntrans-82.81.2173.2790000113.2L238 R239 L240 P276 A277 A278L238-C280 WeakPolarHBondContact CD2-O 3.28Å; R239-C280 VanDerWaalsContact O-CB 3.25Å; R239-C280 WeakPolarHBondContact O-CB 3.18Å; L240-C280 HydrophobicContact CB-CB 4.25Å; P276-C280 PolarHBondContact O-N 2.93Å; A277-C280 PolarHBondContact O-N 3.5Å; A277-C280 PolarHBondContact O-SG 3.06Å; A278-C280 VanDerWaalsContact C-N 3.32Å; A278-C280 PolarHBondContact O-N 2.95Å
281G83.2Confident86.4Confident30 Ų3041 Ų4131%0.30925%0.247SC..THydrogen-bonded Turntrans77.720.1178.600000114.3A277 A278 K279 R319A277-G281 PolarHBondContact O-N 3.25Å; A278-G281 PolarHBondContact O-N 2.92Å; K279-G281 PolarHBondContact O-N 3.02Å; G281-R319 PolarHBondContact O-NH1 3.32Å; G281-R319 PolarHBondContact O-NH2 3.08Å
282L89.7Confident85.8Confident7 Ų743.2 Ų43.24%0.03726%0.258CS..  trans-68139.4171.6-164.175000109.4L238 I251 V268 V271 A277 D286 V317L238-L282 HydrophobicContact CD1-CB 4.25Å; L238-L282 HydrophobicContact CD1-CD1 3.69Å; I251-L282 HydrophobicContact CD1-CD2 3.48Å; I251-L282 VanDerWaalsContact CD1-CD2 3.48Å; I251-L282 HydrophobicContact CG1-CD2 3.69Å; I251-L282 HydrophobicContact CG2-CD2 4.03Å; V268-L282 HydrophobicContact CG1-CD2 4.25Å; V268-L282 HydrophobicContact CG2-CD1 4.28Å; V268-L282 HydrophobicContact CG2-CD2 3.87Å; V268-L282 HydrophobicContact CG2-CG 4.13Å; V271-L282 HydrophobicContact CG2-CB 4.39Å; V271-L282 HydrophobicContact CG2-CD2 4.25Å; V271-L282 HydrophobicContact CG2-CG 4.31Å; A277-L282 HydrophobicContact CB-CB 4.31Å; A277-L282 HydrophobicContact CB-CD2 4.09Å; A277-L282 VanDerWaalsContact O-CB 3.3Å; A277-L282 WeakPolarHBondContact O-CB 3.36Å; A277-L282 PolarHBondContact O-N 3.34Å; L282-D286 HydrophobicContact CD1-CB 4.28Å; L282-D286 WeakPolarHBondContact CD1-OD2 3.42Å; L282-V317 HydrophobicContact CD1-CG1 4.45Å; L282-V317 HydrophobicContact CD1-CG2 3.93Å
283K86Confident84.7Confident63 Ų6345.6 Ų45.627%0.27427%0.271SS..  trans-125.5151.2-175.2-67.6-176.7173.9-172.20111.7G285 D286 N323 D324K283-G285 PolarHBondContact O-N 3.48Å; K283-D286 PolarHBondContact N-OD2 3.12Å; K283-D286 WeakPolarHBondContact O-CB 3.16Å; K283-D286 PolarHBondContact O-N 3.43Å; K283-N323 PolarHBondContact NZ-O 3.32Å; K283-D324 IonicContact NZ-OD1 3.9Å; K283-D324 PolarHBondContact NZ-OD1 3.47Å
284P88.1Confident84Confident68 Ų6844.4 Ų44.444%0.44226%0.255SS..THydrogen-bonded Turntrans-54.1137.9166.2-25.435.9000111.8D286 N323P284-D286 VanDerWaalsContact C-N 3.34Å; P284-N323 PolarHBondContact O-ND2 3.06Å; P284-N323 VanDerWaalsContact O-ND2 3.13Å
285G80Confident83.4Confident24 Ų2439.7 Ų39.725%0.24723%0.231CC..THydrogen-bonded Turntrans89.9-11.3-176.700000115V268 K283V268-G285 PolarHBondContact O-N 3.21Å; K283-G285 PolarHBondContact O-N 3.48Å
286D84.1Confident82.8Confident0 Ų039.6 Ų39.60%023%0.229CC..  trans-60.6139.9171.7-79.3-7.2000111.5E267 V268 L282 K283 P284 V317 R319E267-D286 CarbonylContact C-O 3.59Å; E267-D286 WeakPolarHBondContact CA-O 3.3Å; V268-D286 HydrophobicContact CB-CB 4.19Å; V268-D286 HydrophobicContact CG2-CB 3.95Å; V268-D286 WeakPolarHBondContact CG2-O 3.42Å; V268-D286 PolarHBondContact N-O 3.17Å; L282-D286 HydrophobicContact CD1-CB 4.28Å; L282-D286 WeakPolarHBondContact CD1-OD2 3.42Å; K283-D286 PolarHBondContact N-OD2 3.12Å; K283-D286 WeakPolarHBondContact O-CB 3.16Å; K283-D286 PolarHBondContact O-N 3.43Å; P284-D286 VanDerWaalsContact C-N 3.34Å; D286-V317 HydrophobicContact CB-CG1 3.46Å; D286-V317 VanDerWaalsContact CB-CG1 3.46Å; D286-R319 IonicContact OD1-CZ 2.75Å; D286-R319 IonicContact OD1-NE 3.62Å; D286-R319 PolarHBondContact OD1-NE 3.14Å; D286-R319 IonicContact OD1-NH2 2.99Å; D286-R319 PolarHBondContact OD1-NH2 3.04Å; D286-R319 IonicContact OD2-CZ 3.42Å; D286-R319 IonicContact OD2-NE 2.7Å; D286-R319 IonicContact OD2-NH2 3.2Å; D286-R319 PolarHBondContact OD2-NH2 3.1Å
287I81.9Confident82Confident41 Ų4145.5 Ų45.521%0.2125%0.249CC..EExtended strand (participates in β ladder)trans-105.3116.3175.4-58.6174.7000109.1V266 L289 V317 E318V266-I287 WeakPolarHBondContact O-CA 3.25Å; I287-L289 HydrophobicContact CG2-CD2 4.22Å; I287-L289 PolarHBondContact O-N 3.09Å; I287-V317 CarbonylContact O-C 3.57Å; I287-V317 WeakPolarHBondContact O-CA 3.5Å; I287-E318 HydrophobicContact CB-CB 3.89Å; I287-E318 PolarHBondContact N-O 3.18Å; I287-E318 PolarHBondContact O-N 3.48Å
288V83.8Confident81.6Confident4 Ų447 Ų472%0.02426%0.259CS..EExtended strand (participates in β ladder)trans-80.3114.3178-176.80000109.8F253 V266 V268 I291 I296 V317F253-V288 HydrophobicContact CE1-CG2 3.84Å; V266-V288 PolarHBondContact O-N 3.03Å; V268-V288 HydrophobicContact CG2-CG2 4.03Å; V288-I291 HydrophobicContact CG1-CD1 4.3Å; V288-I291 HydrophobicContact CG1-CG1 3.92Å; V288-I296 HydrophobicContact CG1-CG1 4.19Å; V288-V317 HydrophobicContact CG2-CG2 4.42Å
289L77.5Confident81.5Confident19 Ų1946.4 Ų46.410%0.09925%0.251CS..EExtended strand (participates in β ladder)trans-87-46.6178.9-59.3178.9000111.3Y172 A235 I287 I296 L316 E318Y172-L289 HydrophobicContact CD1-CB 4.36Å; Y172-L289 HydrophobicContact CD1-CD1 4.25Å; A235-L289 HydrophobicContact CB-CD1 4.29Å; I287-L289 HydrophobicContact CG2-CD2 4.22Å; I287-L289 PolarHBondContact O-N 3.09Å; L289-I296 PolarHBondContact O-N 2.83Å; L289-L316 HydrophobicContact CB-CB 4.45Å; L289-L316 HydrophobicContact CB-CD2 4Å; L289-L316 HydrophobicContact CB-CG 4.17Å; L289-L316 HydrophobicContact CD1-CD2 4.15Å; L289-L316 HydrophobicContact CD1-CG 4.23Å; L289-L316 PolarHBondContact N-O 3.19Å; L289-E318 HydrophobicContact CD1-CB 4.25Å; L289-E318 HydrophobicContact CD1-CG 4.23Å; L289-E318 HydrophobicContact CD2-CB 4.42Å; L289-E318 HydrophobicContact CG-CB 4.31Å
290S79.3Confident81.4Confident6 Ų647.5 Ų47.54%0.04225%0.251CS..EExtended strand (participates in β ladder)trans-148.4157.5179.782.40000112.9V294 L316S290-V294 CarbonylContact C-O 3.54Å; S290-V294 VanDerWaalsContact CA-O 3.24Å; S290-V294 WeakPolarHBondContact CA-O 3.42Å; S290-V294 WeakPolarHBondContact CB-O 3.43Å; S290-L316 PolarHBondContact N-O 3Å; S290-L316 PolarHBondContact O-N 2.92Å; S290-L316 WeakPolarHBondContact OG-CB 3.32Å
291I82.9Confident81.5Confident3 Ų349.4 Ų49.42%0.01526%0.257CS..EExtended strand (participates in β ladder)trans-129.6119.5173.9-57.4179.3000107.3V288 N293 V294 I296 A302 L305 L306 Y313 D314 L315V288-I291 HydrophobicContact CG1-CD1 4.3Å; V288-I291 HydrophobicContact CG1-CG1 3.92Å; I291-N293 PolarHBondContact O-N 3.21Å; I291-V294 PolarHBondContact N-O 3.21Å; I291-V294 VanDerWaalsContact O-CB 3.31Å; I291-V294 WeakPolarHBondContact O-CB 3.47Å; I291-V294 PolarHBondContact O-N 2.98Å; I291-I296 HydrophobicContact CB-CD1 4.18Å; I291-I296 HydrophobicContact CB-CG1 4.47Å; I291-I296 HydrophobicContact CD1-CD1 3.83Å; I291-I296 HydrophobicContact CD1-CG1 3.99Å; I291-I296 HydrophobicContact CG1-CD1 3.85Å; I291-I296 HydrophobicContact CG1-CG1 3.76Å; I291-A302 HydrophobicContact CD1-CB 4.2Å; I291-L305 HydrophobicContact CB-CD1 4.31Å; I291-L305 HydrophobicContact CD1-CB 4.42Å; I291-L305 HydrophobicContact CG2-CB 4.44Å; I291-L306 HydrophobicContact CD1-CD1 4.14Å; I291-L306 HydrophobicContact CD1-CD2 3.99Å; I291-L306 HydrophobicContact CD1-CG 3.78Å; I291-L306 HydrophobicContact CG2-CD2 4.29Å; I291-Y313 HydrophobicContact CG2-CD1 4.03Å; I291-D314 CarbonylContact C-O 3.54Å; I291-D314 WeakPolarHBondContact CA-O 3.29Å; I291-L315 HydrophobicContact CB-CD2 4.21Å; I291-L315 HydrophobicContact CD1-CD2 4.19Å; I291-L315 HydrophobicContact CG1-CD2 3.72Å; I291-L315 HydrophobicContact CG2-CD2 3.87Å
292N79.9Confident81.7Confident71 Ų7148 Ų4838%0.3824%0.242SC..THydrogen-bonded Turntrans49.445.4-173.8-62.1-12.4000111.6V294 Y313 D314N292-V294 PolarHBondContact O-N 2.96Å; N292-V294 VanDerWaalsContact O-N 3.12Å; N292-Y313 WeakPolarHBondContact OD1-CA 3.43Å; N292-D314 PolarHBondContact N-O 3Å; N292-D314 PolarHBondContact OD1-N 3.22Å
293N68.8Low81.6Confident144 Ų14451.6 Ų51.677%0.7726%0.261SS*.THydrogen-bonded Turntrans62.97.8-175.3-58.1-30000115.8I291I291-N293 PolarHBondContact O-N 3.21Å
294V76.1Confident81.7Confident63 Ų6354.3 Ų54.338%0.38227%0.273SS..EExtended strand (participates in β ladder)trans-87.9112.4170.7-177.40000109S290 I291 N292 I296 L305S290-V294 CarbonylContact C-O 3.54Å; S290-V294 VanDerWaalsContact CA-O 3.24Å; S290-V294 WeakPolarHBondContact CA-O 3.42Å; S290-V294 WeakPolarHBondContact CB-O 3.43Å; I291-V294 PolarHBondContact N-O 3.21Å; I291-V294 VanDerWaalsContact O-CB 3.31Å; I291-V294 WeakPolarHBondContact O-CB 3.47Å; I291-V294 PolarHBondContact O-N 2.98Å; N292-V294 PolarHBondContact O-N 2.96Å; N292-V294 VanDerWaalsContact O-N 3.12Å; V294-I296 PolarHBondContact O-N 3.06Å; V294-L305 HydrophobicContact CB-CD1 4.06Å; V294-L305 HydrophobicContact CG1-CD1 3.88Å
295V74.4Confident81.6Confident40 Ų4053.7 Ų53.724%0.24227%0.265CS..EExtended strand (participates in β ladder)trans-59.9128.8176.8179.20000110.5Y172 R297 Q301Y172-V295 HydrophobicContact CD2-CG2 4.5Å; Y172-V295 HydrophobicContact CE2-CG2 4.33Å; V295-R297 HydrophobicContact CG1-CG 4.49Å; V295-Q301 PolarHBondContact O-NE2 3.48Å; V295-Q301 VanDerWaalsContact O-NE2 3.12Å
296I77.5Confident82Confident10 Ų1052.8 Ų52.85%0.05126%0.255CS..  trans-94.4126.4-179.1-58.6-52.9000109.7V266 V288 L289 I291 V294 S298 Q301 A302 L305V266-I296 HydrophobicContact CB-CG2 3.97Å; V266-I296 HydrophobicContact CG1-CG2 4.3Å; V266-I296 HydrophobicContact CG2-CG2 3.49Å; V266-I296 VanDerWaalsContact CG2-CG2 3.49Å; V288-I296 HydrophobicContact CG1-CG1 4.19Å; L289-I296 PolarHBondContact O-N 2.83Å; I291-I296 HydrophobicContact CB-CD1 4.18Å; I291-I296 HydrophobicContact CB-CG1 4.47Å; I291-I296 HydrophobicContact CD1-CD1 3.83Å; I291-I296 HydrophobicContact CD1-CG1 3.99Å; I291-I296 HydrophobicContact CG1-CD1 3.85Å; I291-I296 HydrophobicContact CG1-CG1 3.76Å; V294-I296 PolarHBondContact O-N 3.06Å; I296-S298 WeakPolarHBondContact CG2-O 3.37Å; I296-Q301 HydrophobicContact CD1-CG 4.4Å; I296-A302 HydrophobicContact CG2-CB 3.79Å; I296-L305 HydrophobicContact CD1-CD1 3.37Å
297R75.2Confident82Confident144 Ų14456.6 Ų56.654%0.54328%0.281SS..  trans-118.1-2.6176.7-63.5-172.3173.386-3.7114R264 V295R264-R297 VanDerWaalsContact CB-O 3.27Å; R264-R297 WeakPolarHBondContact CB-O 3.39Å; V295-R297 HydrophobicContact CG1-CG 4.49Å
298S81.6Confident81.8Confident31 Ų3155.8 Ų55.822%0.21728%0.284CS..  trans-156.2148.1176.163.40000111.7I296 R300 Q301 A302I296-S298 WeakPolarHBondContact CG2-O 3.37Å; S298-R300 PolarHBondContact O-N 3.26Å; S298-Q301 WeakPolarHBondContact O-CB 3.35Å; S298-Q301 PolarHBondContact O-N 3.18Å; S298-Q301 VanDerWaalsContact O-N 3.12Å; S298-Q301 VanDerWaalsContact OG-CB 3.25Å; S298-Q301 WeakPolarHBondContact OG-CB 3.3Å; S298-Q301 PolarHBondContact OG-N 3.47Å; S298-A302 PolarHBondContact O-N 3.48Å
299D86.1Confident81.4Confident28 Ų2862.8 Ų62.815%0.1532%0.321CS..Hα-helixtrans-51.7-43.9170.760.8-38000111.6F253 Q301 A302 I303F253-D299 HydrophobicContact CB-CB 3.87Å; F253-D299 HydrophobicContact CG-CB 4.48Å; D299-Q301 VanDerWaalsContact C-N 3.33Å; D299-Q301 PolarHBondContact O-N 3Å; D299-A302 WeakPolarHBondContact O-CB 3.17Å; D299-A302 PolarHBondContact O-N 3.44Å; D299-I303 VanDerWaalsContact O-CG1 3.26Å; D299-I303 WeakPolarHBondContact O-CG1 3.22Å; D299-I303 PolarHBondContact O-N 3.29Å
300R87.3Confident81.6Confident180 Ų18065.4 Ų65.468%0.67934%0.338SS*.Hα-helixtrans-60.9-40.2177.7-61.5-176.3-172.5178.1-0.5112.8S298 K304S298-R300 PolarHBondContact O-N 3.26Å; R300-K304 WeakPolarHBondContact O-CB 3.41Å; R300-K304 PolarHBondContact O-N 2.98Å
301Q87.8Confident81.8Confident61 Ų6168 Ų6829%0.28535%0.353SS..Hα-helixtrans-66.2-44.2176.1-177.6-169.22.600110.5V295 I296 S298 D299 K304 L305V295-Q301 PolarHBondContact O-NE2 3.48Å; V295-Q301 VanDerWaalsContact O-NE2 3.12Å; I296-Q301 HydrophobicContact CD1-CG 4.4Å; S298-Q301 WeakPolarHBondContact O-CB 3.35Å; S298-Q301 PolarHBondContact O-N 3.18Å; S298-Q301 VanDerWaalsContact O-N 3.12Å; S298-Q301 VanDerWaalsContact OG-CB 3.25Å; S298-Q301 WeakPolarHBondContact OG-CB 3.3Å; S298-Q301 PolarHBondContact OG-N 3.47Å; D299-Q301 VanDerWaalsContact C-N 3.33Å; D299-Q301 PolarHBondContact O-N 3Å; Q301-K304 PolarHBondContact O-N 3.05Å; Q301-L305 HydrophobicContact CG-CD1 4.4Å; Q301-L305 WeakPolarHBondContact O-CG 3.45Å; Q301-L305 PolarHBondContact O-N 2.88Å
302A87.5Confident82Confident0 Ų072 Ų720%037%0.372CS..Hα-helixtrans-59.3-5017700000111.6F253 V266 I291 I296 S298 D299 K304 L305 L306F253-A302 HydrophobicContact CD2-CB 4.17Å; F253-A302 HydrophobicContact CE1-CB 4.45Å; F253-A302 HydrophobicContact CE2-CB 3.54Å; F253-A302 HydrophobicContact CZ-CB 3.7Å; V266-A302 HydrophobicContact CG1-CB 4.19Å; I291-A302 HydrophobicContact CD1-CB 4.2Å; I296-A302 HydrophobicContact CG2-CB 3.79Å; S298-A302 PolarHBondContact O-N 3.48Å; D299-A302 WeakPolarHBondContact O-CB 3.17Å; D299-A302 PolarHBondContact O-N 3.44Å; A302-K304 VanDerWaalsContact C-N 3.29Å; A302-K304 PolarHBondContact O-N 2.79Å; A302-L305 PolarHBondContact O-N 3.03Å; A302-L306 WeakPolarHBondContact O-CB 3.48Å; A302-L306 WeakPolarHBondContact O-CG 3.41Å; A302-L306 PolarHBondContact O-N 3.18Å
303I88.4Confident82.4Confident84 Ų8468.8 Ų68.843%0.43135%0.354SS..Hα-helixtrans-57.1-44.8177.5-66.4164.1000110.4F253 D299 L306 S307F253-I303 HydrophobicContact CD2-CD1 4.34Å; F253-I303 HydrophobicContact CD2-CG1 3.76Å; F253-I303 HydrophobicContact CE2-CG1 4.03Å; D299-I303 VanDerWaalsContact O-CG1 3.26Å; D299-I303 WeakPolarHBondContact O-CG1 3.22Å; D299-I303 PolarHBondContact O-N 3.29Å; I303-L306 PolarHBondContact O-N 2.79Å; I303-S307 WeakPolarHBondContact O-CB 3.19Å; I303-S307 PolarHBondContact O-N 3.37Å; I303-S307 PolarHBondContact O-OG 3.35Å
304K87.2Confident82.9Confident120 Ų12063.9 Ų63.952%0.52233%0.328SS..Hα-helixtrans-63.9-42.4179.6-176.4169.1178.51600112.8R300 Q301 A302 S307 F368R300-K304 WeakPolarHBondContact O-CB 3.41Å; R300-K304 PolarHBondContact O-N 2.98Å; Q301-K304 PolarHBondContact O-N 3.05Å; A302-K304 VanDerWaalsContact C-N 3.29Å; A302-K304 PolarHBondContact O-N 2.79Å; K304-S307 PolarHBondContact O-N 3.21Å; K304-F368 VanDerWaalsContact NZ-CD1 3.28Å
305L86.5Confident83.3Confident54 Ų5461 Ų6128%0.28331%0.311SS..Hα-helixtrans-66.3-42.9177-71.3176.7000111.6I291 V294 I296 Q301 A302 S307 G308 Y313I291-L305 HydrophobicContact CB-CD1 4.31Å; I291-L305 HydrophobicContact CD1-CB 4.42Å; I291-L305 HydrophobicContact CG2-CB 4.44Å; V294-L305 HydrophobicContact CB-CD1 4.06Å; V294-L305 HydrophobicContact CG1-CD1 3.88Å; I296-L305 HydrophobicContact CD1-CD1 3.37Å; Q301-L305 HydrophobicContact CG-CD1 4.4Å; Q301-L305 WeakPolarHBondContact O-CG 3.45Å; Q301-L305 PolarHBondContact O-N 2.88Å; A302-L305 PolarHBondContact O-N 3.03Å; L305-S307 PolarHBondContact O-N 3.12Å; L305-G308 PolarHBondContact O-N 2.91Å; L305-Y313 VanDerWaalsContact O-CE1 3.31Å; L305-Y313 WeakPolarHBondContact O-CE1 3.37Å
306L87.9Confident83.5Confident6 Ų659.4 Ų59.43%0.03130%0.301CS..Hα-helixtrans-71.4-10.7176.6-66.5173.5000113.7K242 T249 I251 F253 I291 A302 I303 Y313 L315K242-L306 WeakPolarHBondContact CE-O 3.26Å; K242-L306 PolarHBondContact NZ-O 2.99Å; T249-L306 HydrophobicContact CG2-CB 4.05Å; T249-L306 HydrophobicContact CG2-CD2 4.27Å; I251-L306 HydrophobicContact CD1-CD1 3.93Å; F253-L306 HydrophobicContact CE2-CD1 3.97Å; F253-L306 HydrophobicContact CZ-CD1 3.79Å; I291-L306 HydrophobicContact CD1-CD1 4.14Å; I291-L306 HydrophobicContact CD1-CD2 3.99Å; I291-L306 HydrophobicContact CD1-CG 3.78Å; I291-L306 HydrophobicContact CG2-CD2 4.29Å; A302-L306 WeakPolarHBondContact O-CB 3.48Å; A302-L306 WeakPolarHBondContact O-CG 3.41Å; A302-L306 PolarHBondContact O-N 3.18Å; I303-L306 PolarHBondContact O-N 2.79Å; L306-Y313 HydrophobicContact CD2-CD1 4.1Å; L306-Y313 HydrophobicContact CD2-CD2 4.39Å; L306-Y313 HydrophobicContact CD2-CE1 4.41Å; L306-Y313 HydrophobicContact CD2-CG 4.06Å; L306-Y313 PolarHBondContact O-OH 3.49Å; L306-L315 HydrophobicContact CD2-CD2 3.96Å
307S84.1Confident83.6Confident79 Ų7959 Ų5955%0.55230%0.298SS*.THydrogen-bonded Turntrans-97.94.6174.8-54.80000112.9I303 K304 L305I303-S307 WeakPolarHBondContact O-CB 3.19Å; I303-S307 PolarHBondContact O-N 3.37Å; I303-S307 PolarHBondContact O-OG 3.35Å; K304-S307 PolarHBondContact O-N 3.21Å; L305-S307 PolarHBondContact O-N 3.12Å
308G78.1Confident83.5Confident25 Ų2553.5 Ų53.526%0.25828%0.279SS..SBendtrans-68.9171.6177.700000113.5L305 V310 Y313L305-G308 PolarHBondContact O-N 2.91Å; G308-V310 PolarHBondContact O-N 3.36Å; G308-Y313 PolarHBondContact O-OH 2.96Å
309N76.5Confident83Confident151 Ų15152.9 Ų52.981%0.80727%0.272SS*.SBendtrans-74.716.3-179.3-64.6-12.7000114.2
310V81.2Confident82Confident74 Ų7454.7 Ų54.745%0.44828%0.281SS..  trans-99137.8-177.8-170.20000108.3G308 E312 Y313G308-V310 PolarHBondContact O-N 3.36Å; V310-E312 WeakPolarHBondContact CG1-O 3.3Å; V310-Y313 HydrophobicContact CB-CE1 4.19Å; V310-Y313 WeakPolarHBondContact O-CE2 3.48Å; V310-Y313 PolarHBondContact O-OH 3.28Å
311T83.1Confident80.5Confident59 Ų5948.9 Ų48.936%0.36226%0.263SS..SBendtrans-93.6-19.8179.751.50000113R241 K242 P245R241-T311 CarbonylContact C-O 3.49Å; R241-T311 WeakPolarHBondContact CA-O 3.49Å; K242-T311 PolarHBondContact N-O 2.93Å; P245-T311 HydrophobicContact CB-CG2 4.43Å
312E87.3Confident78.8Confident88 Ų8848.6 Ų48.641%0.41126%0.264SS..EExtended strand (participates in β ladder)trans-117.4135.7179-55.5-161.2142.600111.4L240 R241 V310L240-E312 CarbonylContact O-C 3.57Å; L240-E312 WeakPolarHBondContact O-CA 3.5Å; R241-E312 HydrophobicContact CG-CG 4.16Å; R241-E312 IonicContact CZ-OE1 2.88Å; R241-E312 IonicContact NE-OE1 3.33Å; R241-E312 PolarHBondContact NE-OE1 2.95Å; R241-E312 IonicContact NH2-OE1 2.91Å; R241-E312 PolarHBondContact NH2-OE1 2.84Å; V310-E312 WeakPolarHBondContact CG1-O 3.3Å
313Y87.3Confident76.9Confident3 Ų351.5 Ų51.51%0.01228%0.279CS..EExtended strand (participates in β ladder)trans-134.2133.7178.6-56.9-89.9000110R239 L240 K242 I291 N292 L305 L306 G308 V310R239-Y313 CarbonylContact C-O 3.53Å; R239-Y313 WeakPolarHBondContact CA-O 3.49Å; L240-Y313 HydrophobicContact CD2-CD2 3.82Å; L240-Y313 HydrophobicContact CD2-CE2 4.45Å; L240-Y313 PolarHBondContact N-O 3.48Å; L240-Y313 PolarHBondContact O-N 2.85Å; K242-Y313 HydrophobicContact CD-CE2 3.9Å; K242-Y313 HydrophobicContact CG-CE2 4.19Å; I291-Y313 HydrophobicContact CG2-CD1 4.03Å; N292-Y313 WeakPolarHBondContact OD1-CA 3.43Å; L305-Y313 VanDerWaalsContact O-CE1 3.31Å; L305-Y313 WeakPolarHBondContact O-CE1 3.37Å; L306-Y313 HydrophobicContact CD2-CD1 4.1Å; L306-Y313 HydrophobicContact CD2-CD2 4.39Å; L306-Y313 HydrophobicContact CD2-CE1 4.41Å; L306-Y313 HydrophobicContact CD2-CG 4.06Å; L306-Y313 PolarHBondContact O-OH 3.49Å; G308-Y313 PolarHBondContact O-OH 2.96Å; V310-Y313 HydrophobicContact CB-CE1 4.19Å; V310-Y313 WeakPolarHBondContact O-CE2 3.48Å; V310-Y313 PolarHBondContact O-OH 3.28Å
314D80.7Confident74.9Confident42 Ų4251.2 Ų51.223%0.22528%0.279CS..EExtended strand (participates in β ladder)trans-96.7113.8168-72.5-24.6000108.1V237 R239 I291 N292V237-D314 HydrophobicContact CG1-CB 4.18Å; R239-D314 IonicContact CZ-OD1 2.66Å; R239-D314 IonicContact NE-OD1 3.03Å; R239-D314 PolarHBondContact NE-OD1 3.3Å; R239-D314 IonicContact NH2-OD1 3.74Å; R239-D314 PolarHBondContact NH2-OD1 2.96Å; R239-D314 IonicContact NH2-OD2 3.34Å; I291-D314 CarbonylContact C-O 3.54Å; I291-D314 WeakPolarHBondContact CA-O 3.29Å; N292-D314 PolarHBondContact N-O 3Å; N292-D314 PolarHBondContact OD1-N 3.22Å
315L84.1Confident72.7Confident2 Ų251.6 Ų51.61%0.0129%0.286CS..EExtended strand (participates in β ladder)trans-103.4118.1-178.2-49.9179000108.9V237 L238 L240 I291 L306 V317V237-L315 CarbonylContact C-O 3.57Å; V237-L315 VanDerWaalsContact CA-O 3.29Å; V237-L315 WeakPolarHBondContact CA-O 3.5Å; L238-L315 HydrophobicContact CB-CB 4.4Å; L238-L315 PolarHBondContact N-O 3.41Å; L238-L315 WeakPolarHBondContact O-CB 3.44Å; L238-L315 PolarHBondContact O-N 3.04Å; L240-L315 HydrophobicContact CB-CD1 3.96Å; L240-L315 HydrophobicContact CB-CG 4.36Å; L240-L315 HydrophobicContact CD1-CD1 4.02Å; I291-L315 HydrophobicContact CB-CD2 4.21Å; I291-L315 HydrophobicContact CD1-CD2 4.19Å; I291-L315 HydrophobicContact CG1-CD2 3.72Å; I291-L315 HydrophobicContact CG2-CD2 3.87Å; L306-L315 HydrophobicContact CD2-CD2 3.96Å; L315-V317 HydrophobicContact CB-CG2 3.98Å
316L78.4Confident70.2Confident7 Ų752.6 Ų52.64%0.03730%0.302CS..EExtended strand (participates in β ladder)trans-86.4120.6167.4-176.171.2000108.8Y172 A235 V237 L289 S290Y172-L316 HydrophobicContact CD1-CD2 4.23Å; Y172-L316 HydrophobicContact CG-CD2 4.35Å; Y172-L316 WeakPolarHBondContact O-CD2 3.32Å; A235-L316 HydrophobicContact CB-CD1 4.16Å; V237-L316 HydrophobicContact CG2-CD1 3.73Å; L289-L316 HydrophobicContact CB-CB 4.45Å; L289-L316 HydrophobicContact CB-CD2 4Å; L289-L316 HydrophobicContact CB-CG 4.17Å; L289-L316 HydrophobicContact CD1-CD2 4.15Å; L289-L316 HydrophobicContact CD1-CG 4.23Å; L289-L316 PolarHBondContact N-O 3.19Å; S290-L316 PolarHBondContact N-O 3Å; S290-L316 PolarHBondContact O-N 2.92Å; S290-L316 WeakPolarHBondContact OG-CB 3.32Å
317V78.8Confident67.9Low0 Ų060 Ų600%034%0.342CS..EExtended strand (participates in β ladder)trans-128.8133.3-170.6178.80000110.5A235 L236 L238 L282 D286 I287 V288 L315A235-V317 CarbonylContact C-O 3.53Å; A235-V317 VanDerWaalsContact CA-O 3.28Å; A235-V317 WeakPolarHBondContact CA-O 3.27Å; L236-V317 PolarHBondContact N-O 3.35Å; L236-V317 PolarHBondContact O-N 2.81Å; L238-V317 HydrophobicContact CD1-CG2 4.24Å; L282-V317 HydrophobicContact CD1-CG1 4.45Å; L282-V317 HydrophobicContact CD1-CG2 3.93Å; D286-V317 HydrophobicContact CB-CG1 3.46Å; D286-V317 VanDerWaalsContact CB-CG1 3.46Å; I287-V317 CarbonylContact O-C 3.57Å; I287-V317 WeakPolarHBondContact O-CA 3.5Å; V288-V317 HydrophobicContact CG2-CG2 4.42Å; L315-V317 HydrophobicContact CB-CG2 3.98Å
318E73.7Confident65.4Low30 Ų3065.9 Ų65.914%0.1436%0.357CS..EExtended strand (participates in β ladder)trans-84.6123.1164.7-126.8-171.766.200109.5P233 F234 I287 L289P233-E318 HydrophobicContact CB-CB 4.31Å; P233-E318 HydrophobicContact CB-CG 3.7Å; P233-E318 WeakPolarHBondContact CB-OE1 3.33Å; P233-E318 HydrophobicContact CG-CG 4.18Å; P233-E318 WeakPolarHBondContact CG-OE1 3.18Å; F234-E318 CarbonylContact O-C 3.5Å; F234-E318 VanDerWaalsContact O-CA 3.28Å; F234-E318 WeakPolarHBondContact O-CA 3.4Å; I287-E318 HydrophobicContact CB-CB 3.89Å; I287-E318 PolarHBondContact N-O 3.18Å; I287-E318 PolarHBondContact O-N 3.48Å; L289-E318 HydrophobicContact CD1-CB 4.25Å; L289-E318 HydrophobicContact CD1-CG 4.23Å; L289-E318 HydrophobicContact CD2-CB 4.42Å; L289-E318 HydrophobicContact CG-CB 4.31Å
319R70.9Confident63Low17 Ų1767.4 Ų67.46%0.06437%0.373CS..EExtended strand (participates in β ladder)trans-129.3138.2178.9174.5172.4-65.2168.17111.6P233 F234 L236 G281 D286P233-R319 CarbonylContact C-O 3.54Å; P233-R319 WeakPolarHBondContact CA-O 3.37Å; F234-R319 WeakPolarHBondContact CD1-O 3.25Å; F234-R319 HydrophobicContact CE1-CB 4.22Å; F234-R319 HydrophobicContact CE1-CG 4.22Å; F234-R319 WeakPolarHBondContact CE1-O 3.23Å; F234-R319 HydrophobicContact CZ-CB 4.42Å; F234-R319 HydrophobicContact CZ-CG 4.48Å; F234-R319 PolarHBondContact N-O 3.21Å; F234-R319 PolarHBondContact O-N 3.08Å; L236-R319 HydrophobicContact CD2-CB 3.73Å; G281-R319 PolarHBondContact O-NH1 3.32Å; G281-R319 PolarHBondContact O-NH2 3.08Å; D286-R319 IonicContact OD1-CZ 2.75Å; D286-R319 IonicContact OD1-NE 3.62Å; D286-R319 PolarHBondContact OD1-NE 3.14Å; D286-R319 IonicContact OD1-NH2 2.99Å; D286-R319 PolarHBondContact OD1-NH2 3.04Å; D286-R319 IonicContact OD2-CZ 3.42Å; D286-R319 IonicContact OD2-NE 2.7Å; D286-R319 IonicContact OD2-NH2 3.2Å; D286-R319 PolarHBondContact OD2-NH2 3.1Å
320L65.2Low60.6Low67 Ų6769.4 Ų69.435%0.35138%0.377SS..EExtended strand (participates in β ladder)trans-77.9134.2169.9-59.5167.9000110.7D231 P233 N322 N323D231-L320 WeakPolarHBondContact O-CD2 3.27Å; P233-L320 HydrophobicContact CB-CD2 3.81Å; P233-L320 HydrophobicContact CB-CG 4.45Å; P233-L320 HydrophobicContact CG-CD2 4.33Å; L320-N322 PolarHBondContact O-N 3.42Å; L320-N323 PolarHBondContact O-N 3Å
321L55.2Low58.2Low57 Ų5771.6 Ų71.630%0.29840%0.396SS..G310 helixtrans-59.7-40-172.7-16170.7000114.5W223 D231 F234 N323 D324W223-L321 HydrophobicContact CB-CD2 4.42Å; D231-L321 HydrophobicContact CB-CB 3.57Å; F234-L321 HydrophobicContact CD1-CD1 4.26Å; F234-L321 HydrophobicContact CE1-CD1 3.74Å; F234-L321 HydrophobicContact CZ-CD1 4.37Å; L321-N323 PolarHBondContact O-N 3.34Å; L321-D324 PolarHBondContact O-N 2.7Å
322N53Low55.5Low56 Ų5678.3 Ų78.330%0.29942%0.424SS..G310 helixtrans-74.2-5.8-177.6-72.7-33.6000114.2D231 L320 D324 L325 A326D231-N322 VanDerWaalsContact CG-CG 3.44Å; D231-N322 PolarHBondContact OD1-ND2 3.46Å; D231-N322 WeakPolarHBondContact OD2-CA 3.17Å; D231-N322 WeakPolarHBondContact OD2-CB 3.32Å; D231-N322 PolarHBondContact OD2-N 2.91Å; D231-N322 PolarHBondContact OD2-ND2 3.44Å; L320-N322 PolarHBondContact O-N 3.42Å; N322-D324 PolarHBondContact O-N 3.02Å; N322-D324 VanDerWaalsContact O-N 3.1Å; N322-L325 PolarHBondContact O-N 2.68Å; N322-L325 VanDerWaalsContact O-N 3.13Å; N322-A326 PolarHBondContact O-N 2.81Å
323N48Very low52.6Low61 Ų6177.4 Ų77.433%0.32644%0.437SS..G310 helixtrans-66.9-4.7169.2-95.84.1000113K283 P284 L320 L321K283-N323 PolarHBondContact NZ-O 3.32Å; P284-N323 PolarHBondContact O-ND2 3.06Å; P284-N323 VanDerWaalsContact O-ND2 3.13Å; L320-N323 PolarHBondContact O-N 3Å; L321-N323 PolarHBondContact O-N 3.34Å
324D44.7Very low49.6Very low77 Ų7782.9 Ų82.941%0.41248%0.476SS..G310 helixtrans-88.9-20.2172.1-66.2-20.5000113.7K283 L321 N322K283-D324 IonicContact NZ-OD1 3.9Å; K283-D324 PolarHBondContact NZ-OD1 3.47Å; L321-D324 PolarHBondContact O-N 2.7Å; N322-D324 PolarHBondContact O-N 3.02Å; N322-D324 VanDerWaalsContact O-N 3.1Å
325L40.8Very low47.1Very low128 Ų12886.2 Ų86.267%0.6750%0.5SS*.THydrogen-bonded Turntrans-108.3-12.5-175.3-64.3179.5000114.9N322 D327N322-L325 PolarHBondContact O-N 2.68Å; N322-L325 VanDerWaalsContact O-N 3.13Å; L325-D327 PolarHBondContact O-N 2.85Å; L325-D327 VanDerWaalsContact O-N 3.09Å
326A34.9Very low44.1Very low75 Ų7595.1 Ų95.162%0.6254%0.542SS*.G310 helixtrans-66.1-9.8-178.300000114.4N322 K328N322-A326 PolarHBondContact O-N 2.81Å; A326-K328 PolarHBondContact O-N 3.19Å; A326-K328 VanDerWaalsContact O-N 3.12Å
327D38.7Very low41.6Very low163 Ų163104.8 Ų104.887%0.87258%0.584SS**G310 helixtrans-81.620.7178.7-15123.6000114L325L325-D327 PolarHBondContact O-N 2.85Å; L325-D327 VanDerWaalsContact O-N 3.09Å
328K32.7Very low38.9Very low201 Ų201116 Ų11687%0.87463%0.626SS**G310 helixtrans-120.68176-74.4-166.4175.6176.90115.3A326A326-K328 PolarHBondContact O-N 3.19Å; A326-K328 VanDerWaalsContact O-N 3.12Å
329G27.1Very low36.4Very low58 Ų58126.1 Ų126.160%0.59866%0.663SS**SBendtrans-107.5103.4179.600000113.7
330E27.5Very low34.1Very low192 Ų192131.3 Ų131.390%0.89770%0.697SS**  trans54.286.9142.1-63174.4176.900118.4
331S29.3Very low32.1Very low121 Ų121137.3 Ų137.385%0.84672%0.72SS**  trans-124.488.8141.50.10000107.9G333S331-G333 PolarHBondContact O-N 3.31Å
332E27.1Very low30.7Very low200 Ų200138.5 Ų138.594%0.93573%0.733SS**  trans-61.7116.3162.7-70.8-164148.300108.5
333G25.7Very low29.2Very low68 Ų68144.3 Ų144.370%0.70176%0.759SS**  trans126.370.9162.700000115.8S331S331-G333 PolarHBondContact O-N 3.31Å
334S25.2Very low28.1Very low118 Ų118149.4 Ų149.483%0.82578%0.778SS**  trans171.2151.6130.539.80000111.5
335P26.9Very low27.2Very low113 Ų113148.6 Ų148.673%0.73478%0.779SS**  trans-96.6146.4-14435.2-32.7000115.4
336Q22.6Very low26.5Very low189 Ų189148 Ų14888%0.88378%0.783SS**  trans61.765.7148.1-62.2178.810.400117.7
337F25.3Very low26Very low209 Ų209151.1 Ų151.192%0.91779%0.788SS**  trans-84.4118.4153.3-122.3-96.7000110.2R339F337-R339 PolarHBondContact O-N 3.12Å
338R22.5Very low25.5Very low235 Ų235147.9 Ų147.989%0.88778%0.778SS**  trans-56121.4178.3-88.3177.8168.1170.1-3.6110.2T340R338-T340 PolarHBondContact O-N 3.29Å
339R20.6Very low25.2Very low244 Ų244144.8 Ų144.892%0.92177%0.768SS**  trans-58.897.4169.6-70.8175.2171.6165-3.4110.6F337F337-R339 PolarHBondContact O-N 3.12Å
340T23.8Very low25.1Very low125 Ų125146.5 Ų146.577%0.76776%0.763SS**  trans-91.4104.7150.648.60000106.8R338 S342R338-T340 PolarHBondContact O-N 3.29Å; T340-S342 VanDerWaalsContact C-N 3.26Å; T340-S342 PolarHBondContact O-N 2.94Å
341K22.2Very low25Very low194 Ų194143.9 Ų143.984%0.84376%0.76SS**  trans-55.591.3166.8-73.5176.2172.8-1780107.9E343K341-E343 PolarHBondContact O-N 2.78Å
342S25.2Very low24.9Very low81 Ų81140.5 Ų140.557%0.56674%0.74SS**  trans-86.9102162.965.80000106.5T340 F344T340-S342 VanDerWaalsContact C-N 3.26Å; T340-S342 PolarHBondContact O-N 2.94Å; S342-F344 PolarHBondContact O-N 2.85Å; S342-F344 WeakPolarHBondContact OG-CD2 3.34Å
343E23.5Very low24.8Very low179 Ų179139.1 Ų139.184%0.83673%0.73SS**  trans-62.275170-65.517016800109.5K341 S345K341-E343 PolarHBondContact O-N 2.78Å; E343-S345 VanDerWaalsContact C-N 3.27Å; E343-S345 PolarHBondContact O-N 3.05Å
344F24.5Very low24.8Very low167 Ų167144.7 Ų144.773%0.73274%0.738SS**  trans-87.383.2163-71.5-69000107.5S342S342-F344 PolarHBondContact O-N 2.85Å; S342-F344 WeakPolarHBondContact OG-CD2 3.34Å
345S25.4Very low24.8Very low61 Ų61149.7 Ų149.743%0.42774%0.739SS.*  trans-57.1142160.7166.50000108.9E343 L347E343-S345 VanDerWaalsContact C-N 3.27Å; E343-S345 PolarHBondContact O-N 3.05Å; S345-L347 PolarHBondContact O-N 3.06Å; S345-L347 WeakPolarHBondContact OG-CD1 3.43Å; S345-L347 WeakPolarHBondContact OG-CG 3.3Å
346P25.3Very low24.7Very low116 Ų116149.5 Ų149.575%0.75373%0.731SS**G310 helixtrans-58.2-2.1-179.1-22.132.4000115.7S348P346-S348 VanDerWaalsContact C-N 3.26Å; P346-S348 PolarHBondContact O-N 3.23Å
347L25.5Very low24.6Very low140 Ų140152.7 Ų152.773%0.73374%0.735SS**G310 helixtrans-62-21.5-179.9-71.4169000114.8S345 M349S345-L347 PolarHBondContact O-N 3.06Å; S345-L347 WeakPolarHBondContact OG-CD1 3.43Å; S345-L347 WeakPolarHBondContact OG-CG 3.3Å; L347-M349 VanDerWaalsContact C-N 3.27Å; L347-M349 PolarHBondContact O-N 2.92Å
348S28.1Very low24.4Very low95 Ų95150.8 Ų150.866%0.66473%0.727SS**G310 helixtrans-78.3-3.3-174.664.90000115.1P346P346-S348 VanDerWaalsContact C-N 3.26Å; P346-S348 PolarHBondContact O-N 3.23Å
349M26.2Very low24.4Very low136 Ų136144.3 Ų144.367%0.6772%0.718SS**G310 helixtrans-95.4-9.9-177.3-94.7-175.855.900115.9L347L347-M349 VanDerWaalsContact C-N 3.27Å; L347-M349 PolarHBondContact O-N 2.92Å
350L25.2Very low24.5Very low93 Ų93143.7 Ų143.749%0.48772%0.717SS.*  trans-111.912.9-159.1-81.1161.2000118F177 A352F177-L350 HydrophobicContact CB-CD2 4.25Å; L350-A352 PolarHBondContact O-N 2.83Å
351V24Very low24.5Very low137 Ų137142.3 Ų142.383%0.8371%0.712SS**  trans-76.117.5177.7-168.50000113.4
352A28.3Very low24.5Very low51 Ų51139.9 Ų139.942%0.42171%0.714SS.*  trans-89.9-12.9-157.600000117.4L350L350-A352 PolarHBondContact O-N 2.83Å
353K26Very low24.4Very low170 Ų170140 Ų14074%0.73972%0.715SS**SBendtrans-84-29.1-172.9-133.2175.8-176.5176.50114.6R355K353-R355 VanDerWaalsContact C-N 3.27Å; K353-R355 PolarHBondContact O-N 3.46Å; K353-R355 VanDerWaalsContact O-N 3.07Å
354E24.2Very low24.4Very low185 Ų185138.8 Ų138.886%0.86471%0.714SS**THydrogen-bonded Turntrans-72.2-7.7-167-133.493.2-137.500116
355R24.7Very low24.4Very low223 Ų223137.6 Ų137.684%0.84271%0.714SS**THydrogen-bonded Turntrans-126.6-1.4-171.7-72.5-171.4171.4-176.4-1117.5K353 R357K353-R355 VanDerWaalsContact C-N 3.27Å; K353-R355 PolarHBondContact O-N 3.46Å; K353-R355 VanDerWaalsContact O-N 3.07Å; R355-R357 VanDerWaalsContact C-N 3.33Å; R355-R357 PolarHBondContact O-N 3.15Å
356L24.8Very low24.3Very low110 Ų110139 Ų13958%0.57673%0.725SS**THydrogen-bonded Turntrans-81.8-0.4-176.4-92.1154.4000115.4K358L356-K358 PolarHBondContact O-N 3.06Å
357R21.3Very low24.3Very low256 Ų256139.3 Ų139.397%0.96672%0.724SS**THydrogen-bonded Turntrans-73.3-2.2169-95-175.3176.3170.6-0.6114.4R355 S359R355-R357 VanDerWaalsContact C-N 3.33Å; R355-R357 PolarHBondContact O-N 3.15Å; R357-S359 PolarHBondContact O-N 3.33Å
358K21.5Very low24.2Very low168 Ų168137.3 Ų137.373%0.7371%0.709SS**SBendtrans-93.492.1176.4-74.9-175.9177-178.10112L356L356-K358 PolarHBondContact O-N 3.06Å
359S21.4Very low24.1Very low100 Ų100137.6 Ų137.670%0.69971%0.709SS**  trans3111613258.90000118.4R357R357-S359 PolarHBondContact O-N 3.33Å
360Y23.5Very low24Very low231 Ų231135.7 Ų135.791%0.90671%0.707SS**  trans-131.8115.6145.2-71.2-77.6000109.7
361S22.8Very low24Very low96 Ų96138.8 Ų138.867%0.67172%0.723SS**  trans-66.9142.5172.3178.80000110.2S363S361-S363 PolarHBondContact O-N 3.36Å; S361-S363 PolarHBondContact OG-OG 2.89Å
362T23.6Very low24Very low143 Ų143138.9 Ų138.988%0.87772%0.719SS**THydrogen-bonded Turntrans-76.126.1-172500000114.8
363S23.2Very low24Very low83 Ų83142 Ų14258%0.5873%0.733SS**THydrogen-bonded Turntrans-90.8-16.2-169-19.70000116.3S361 L365S361-S363 PolarHBondContact O-N 3.36Å; S361-S363 PolarHBondContact OG-OG 2.89Å; S363-L365 PolarHBondContact O-N 3.25Å
364D23.6Very low24Very low154 Ų154141 Ų14182%0.82474%0.736SS**  trans-92.927.7-165.5-74.1-18.3000117S366D364-S366 VanDerWaalsContact C-N 3.34Å; D364-S366 PolarHBondContact O-N 3.07Å
365L23.6Very low24Very low141 Ų141140.2 Ų140.274%0.73874%0.736SS**  trans-93.258.9172.1-83.4158.6000111.8S363 F368S363-L365 PolarHBondContact O-N 3.25Å; L365-F368 HydrophobicContact CD2-CE2 4.24Å
366S23.4Very low24Very low92 Ų92132.9 Ų132.964%0.64373%0.731SS**  trans-118.846.2179.569.20000114D364D364-S366 VanDerWaalsContact C-N 3.34Å; D364-S366 PolarHBondContact O-N 3.07Å
367V24.9Very low23.9Very low122 Ų122134.7 Ų134.774%0.73974%0.741SS**  trans-144.990163.7-168.90000110.1
368F23.7Very low24.2Very low97 Ų97130 Ų13043%0.42574%0.735SS.*  trans-129.5110.4162.7-77.2-94.4000107.4R3 K304 L365R3-F368 VanDerWaalsContact NH2-CB 3.27Å; R3-F368 VanDerWaalsContact NH2-CD1 3.3Å; K304-F368 VanDerWaalsContact NZ-CD1 3.28Å; L365-F368 HydrophobicContact CD2-CE2 4.24Å
369P25.6Very low24.3Very low102 Ų102128.6 Ų128.666%0.66274%0.74SS**  trans-62141.1165.8-14.728.2000109.2
370P24.9Very low24.6Very low96 Ų96132.9 Ų132.962%0.62375%0.75SS**  trans-59.8139.8167.5-12.927.5000109.4D372P370-D372 PolarHBondContact O-N 3.4Å
371L25.1Very low24.4Very low158 Ų158131.7 Ų131.783%0.82775%0.749SS**  trans-77.796.8169.3-144.886.1000106.3T373L371-T373 PolarHBondContact O-N 3.03Å; L371-T373 VanDerWaalsContact O-N 3.08Å
372D24.8Very low24.6Very low138 Ų138132.6 Ų132.674%0.73876%0.755SS**  trans-72.195170-69.4-35.7000108P370 D374P370-D372 PolarHBondContact O-N 3.4Å; D372-D374 PolarHBondContact O-N 3.49Å
373T27.7Very low24.5Very low116 Ų116133.6 Ų133.671%0.71275%0.75SS**  trans-9183.9163.127.90000108.1L371 L375L371-T373 PolarHBondContact O-N 3.03Å; L371-T373 VanDerWaalsContact O-N 3.08Å; T373-L375 PolarHBondContact O-N 3.3Å
374D25.4Very low24.5Very low150 Ų150134.7 Ų134.780%0.80275%0.753SS**  trans-65.7118165.7-82.3-37.7000109.6D372 G376D372-D374 PolarHBondContact O-N 3.49Å; D374-G376 VanDerWaalsContact C-N 3.25Å; D374-G376 PolarHBondContact O-N 2.64Å
375L24.9Very low24.4Very low168 Ų168132.9 Ų132.988%0.8874%0.743SS**  trans-68.982.4167.3-81.3123.1000109.2T373 N377T373-L375 PolarHBondContact O-N 3.3Å; L375-N377 PolarHBondContact O-N 3.48Å
376G25.1Very low24.4Very low70 Ų70136.3 Ų136.372%0.72275%0.748SS**  trans-82.292.1167.800000110.9D374 N378D374-G376 VanDerWaalsContact C-N 3.25Å; D374-G376 PolarHBondContact O-N 2.64Å; G376-N378 PolarHBondContact O-N 3.1Å
377N21.1Very low24.3Very low147 Ų147137.2 Ų137.279%0.78675%0.754SS**  trans-56.5113.8161.2-81.4-21.8000109.3L375L375-N377 PolarHBondContact O-N 3.48Å
378N27.9Very low24.3Very low159 Ų159135.7 Ų135.785%0.8575%0.754SS**  trans-149.9104.3151.4-93.7-24.1000110.2G376 E380G376-N378 PolarHBondContact O-N 3.1Å; N378-E380 PolarHBondContact O-N 3.27Å
379T24Very low24.3Very low137 Ų137135.5 Ų135.584%0.8477%0.771SS**  trans-44.9113.6156.816.60000112.1
380E27.3Very low24.2Very low191 Ų191138.4 Ų138.489%0.89378%0.779SS**  trans-139.8120.2144.4-76-163.9156.300109.9N378 S382N378-E380 PolarHBondContact O-N 3.27Å; E380-S382 PolarHBondContact O-N 3.5Å
381K20.9Very low24.2Very low206 Ų206138.7 Ų138.790%0.89678%0.783SS**  trans-68.1120.6175.2-68.8168.9173.1176.50108.5
382S25.7Very low24.1Very low114 Ų114138 Ų13880%0.79778%0.78SS**  trans-14289.3152.3-86.10000108.5E380 V384E380-S382 PolarHBondContact O-N 3.5Å; S382-V384 PolarHBondContact O-N 2.94Å
383Q20.9Very low24.2Very low165 Ų165137.4 Ų137.477%0.77178%0.784SS**  trans-61.3109.5165.9178.3-178.3-900107.8D385Q383-D385 PolarHBondContact NE2-OD2 3.36Å; Q383-D385 VanDerWaalsContact NE2-OD2 3.07Å
384V24.2Very low23.9Very low105 Ų105141.6 Ų141.664%0.63679%0.792SS**  trans-119.895.8164.1-174.30000106.4S382 Y386S382-V384 PolarHBondContact O-N 2.94Å; V384-Y386 HydrophobicContact CG1-CD2 3.83Å; V384-Y386 HydrophobicContact CG1-CE2 3.47Å; V384-Y386 VanDerWaalsContact CG1-CE2 3.47Å; V384-Y386 PolarHBondContact O-N 2.9Å
385D20.7Very low23.9Very low116 Ų116139.5 Ų139.562%0.6279%0.79SS**  trans-63.9112.9172.2-85.3-53.4000109.6Q383Q383-D385 PolarHBondContact NE2-OD2 3.36Å; Q383-D385 VanDerWaalsContact NE2-OD2 3.07Å
386Y24Very low23.7Very low213 Ų213138 Ų13884%0.83579%0.787SS**  trans-115.680.3158.6-79.4-77.3000108.4V384V384-Y386 HydrophobicContact CG1-CD2 3.83Å; V384-Y386 HydrophobicContact CG1-CE2 3.47Å; V384-Y386 VanDerWaalsContact CG1-CE2 3.47Å; V384-Y386 PolarHBondContact O-N 2.9Å
387S22Very low23.7Very low112 Ų112140.6 Ų140.678%0.78379%0.789SS**  trans-99.289.9161.147.10000107.9
388A24.4Very low23.7Very low89 Ų89142.2 Ų142.274%0.73679%0.792SS**  trans-131.5113.2172.600000110.4
389A24.6Very low23.6Very low94 Ų94140.5 Ų140.578%0.77779%0.79SS**  trans61.883.5153.700000118
390I22.6Very low23.6Very low162 Ų162138 Ų13883%0.83178%0.783SS**  trans-79.2110.9143.3-64.4168.7000106
391S25.5Very low23.3Very low102 Ų102134.2 Ų134.271%0.71378%0.777SS**  trans-125.998.6164.352.20000108.8P393S391-P393 WeakPolarHBondContact O-CD 3.45Å
392D23.4Very low23.4Very low144 Ų144134.2 Ų134.277%0.7778%0.778SS**  trans-66.5124.1164.2-74.9-42.8000109.9
393P25.8Very low23.3Very low125 Ų125137.3 Ų137.381%0.81278%0.779SS**  trans-9596.916226.9-12.3000108.7S391S391-P393 WeakPolarHBondContact O-CD 3.45Å
394K21.4Very low23.3Very low204 Ų204133.9 Ų133.989%0.88778%0.779SS**  trans-83.1112.4153-84.6180175.7175.20107.9
395S25.6Very low23.1Very low107 Ų107134.6 Ų134.675%0.74879%0.789SS**  trans-167.4117.8144.956.30000111.2
396V21.6Very low23.3Very low137 Ų137134 Ų13483%0.8379%0.794SS**  trans-61.3130.8167.4173.30000109.5
397T25.4Very low23.2Very low124 Ų124133.5 Ų133.576%0.76180%0.799SS**  trans-150.3100.8157.2-41.70000108.1P399T397-P399 WeakPolarHBondContact O-CD 3.26Å
398E20.8Very low23.3Very low180 Ų180136.1 Ų136.184%0.84180%0.801SS**PPolyproline II helixtrans-64.8125.9164-75.5177.8148.700108.9
399P25.7Very low23.1Very low124 Ų124141.9 Ų141.981%0.80581%0.809SS**PPolyproline II helixtrans-83.2137.3166.2-1.420.4000109.7T397T397-P399 WeakPolarHBondContact O-CD 3.26Å
400A23.1Very low23Very low84 Ų84145 Ų14569%0.69481%0.812SS**PPolyproline II helixtrans-56.1146.4-177.500000114.7F402A400-F402 PolarHBondContact O-N 2.61Å
401S20.9Very low23Very low111 Ų111145.7 Ų145.778%0.77681%0.812SS**  trans-43113.8160.652.80000112.3
402F23.5Very low22.8Very low206 Ų206149.7 Ų149.790%0.90482%0.819SS**PPolyproline II helixtrans-92.2127.9166.5-107.1-94.1000110.3A400A400-F402 PolarHBondContact O-N 2.61Å
403H24.3Very low22.7Very low179 Ų179153.8 Ų153.883%0.82982%0.824SS**PPolyproline II helixtrans-58.1141.2-179.6-92.7-102.6000113.4
404A19.7Very low22.5Very low93 Ų93153.5 Ų153.577%0.76982%0.82SS**PPolyproline II helixtrans-60.2128164.900000111.3
405S20.6Very low22.5Very low120 Ų120149.5 Ų149.584%0.83981%0.808SS**  trans-173.6106.8156.4-74.60000109
406S25.2Very low22.5Very low104 Ų104150.6 Ų150.673%0.72781%0.81SS**  trans163.3107.2134.7-169.70000109.2M408S406-M408 PolarHBondContact O-N 3.49Å; S406-M408 VanDerWaalsContact O-N 3.09Å
407E22Very low22.7Very low203 Ų203152.2 Ų152.295%0.94981%0.806SS**  trans-64.896.6168.5-64.7167136.200108.9
408M23.2Very low22.6Very low166 Ų166148.6 Ų148.682%0.81879%0.794SS**  trans-108.6113.2162.7-73.1-172.472.800108.1S406 L410S406-M408 PolarHBondContact O-N 3.49Å; S406-M408 VanDerWaalsContact O-N 3.09Å; M408-L410 PolarHBondContact O-N 3.39Å
409K21.5Very low23.1Very low210 Ų210147.1 Ų147.191%0.91379%0.792SS**  trans-36.5105.4168.4-97.3173165.7178.40109.9E411K409-E411 PolarHBondContact O-N 3.41Å; K409-E411 VanDerWaalsContact O-N 3.13Å
410L22.4Very low23.8Very low161 Ų161144.4 Ų144.484%0.84377%0.772SS**  trans-74.8100.2171-172.767.1000106.6M408 E412M408-L410 PolarHBondContact O-N 3.39Å; L410-E412 PolarHBondContact O-N 3.49Å
411E22.3Very low24.7Very low176 Ų176145.8 Ų145.882%0.82277%0.767SS**  trans-54.6134.1167.3-74.7178.815400109.1K409 R413K409-E411 PolarHBondContact O-N 3.41Å; K409-E411 VanDerWaalsContact O-N 3.13Å; E411-R413 PolarHBondContact O-N 3.02Å
412E20.8Very low26.5Very low186 Ų186144.4 Ų144.487%0.86975%0.748SS**  trans-46.1100.5-175.7-150.4167.5-162.100110.4L410 T414L410-E412 PolarHBondContact O-N 3.49Å; E412-T414 VanDerWaalsContact C-N 3.32Å; E412-T414 PolarHBondContact O-N 2.98Å
413R20.3Very low28.5Very low230 Ų230137.4 Ų137.487%0.86872%0.717SS**  trans-67.598.3173.8-155.7175.2-166.5169.32.8105.6E411 D415E411-R413 PolarHBondContact O-N 3.02Å; R413-D415 PolarHBondContact O-N 3.28Å
414T21.6Very low31.1Very low119 Ų119132.7 Ų132.773%0.7370%0.696SS**  trans-48.3108.5172.335.70000107.7E412 V416E412-T414 VanDerWaalsContact C-N 3.32Å; E412-T414 PolarHBondContact O-N 2.98Å; T414-V416 VanDerWaalsContact C-N 3.33Å; T414-V416 WeakPolarHBondContact O-CG2 3.45Å; T414-V416 PolarHBondContact O-N 3.17Å
415D22.7Very low34.1Very low119 Ų119130.9 Ų130.964%0.63667%0.671SS**  trans-63.997.5-179.9-161.110.8000106R413 K417R413-D415 PolarHBondContact O-N 3.28Å; D415-K417 PolarHBondContact O-N 3.01Å; D415-K417 VanDerWaalsContact OD2-CD 3.28Å; D415-K417 WeakPolarHBondContact OD2-CD 3.46Å; D415-K417 WeakPolarHBondContact OD2-CE 3.33Å; D415-K417 IonicContact OD2-NZ 3.57Å; D415-K417 PolarHBondContact OD2-NZ 3.39Å; D415-K417 VanDerWaalsContact OD2-NZ 3.11Å
416V24.7Very low37.2Very low130 Ų130128.5 Ų128.579%0.78865%0.648SS**  trans-72.958.6173.1-169.60000107.8T414 G418T414-V416 VanDerWaalsContact C-N 3.33Å; T414-V416 WeakPolarHBondContact O-CG2 3.45Å; T414-V416 PolarHBondContact O-N 3.17Å; V416-G418 PolarHBondContact O-N 3.14Å
417K25.5Very low40.2Very low171 Ų171124.2 Ų124.274%0.74362%0.619SS**  trans-74.255.1157.1-77.3179179.9157.90108.5D415 N419D415-K417 PolarHBondContact O-N 3.01Å; D415-K417 VanDerWaalsContact OD2-CD 3.28Å; D415-K417 WeakPolarHBondContact OD2-CD 3.46Å; D415-K417 WeakPolarHBondContact OD2-CE 3.33Å; D415-K417 IonicContact OD2-NZ 3.57Å; D415-K417 PolarHBondContact OD2-NZ 3.39Å; D415-K417 VanDerWaalsContact OD2-NZ 3.11Å; K417-N419 PolarHBondContact O-N 2.87Å; K417-N419 VanDerWaalsContact O-N 3.08Å
418G24.8Very low43.2Very low49 Ų49119 Ų11951%0.50560%0.6SS.*  trans-63.6109.1-178.300000110.9V416 V420V416-G418 PolarHBondContact O-N 3.14Å; G418-V420 PolarHBondContact O-N 3.33Å
419N30.7Very low46.3Very low149 Ų149113.6 Ų113.680%0.79758%0.578SS**  trans56.951.4137.8-69.5-7.7000119.1K417K417-N419 PolarHBondContact O-N 2.87Å; K417-N419 VanDerWaalsContact O-N 3.08Å
420V39.2Very low49.4Very low66 Ų66105.6 Ų105.640%0.455%0.551SS.*  trans-117.1102.5147.5-163.40000106.9G418 Q422G418-V420 PolarHBondContact O-N 3.33Å; V420-Q422 HydrophobicContact CB-CG 4.32Å; V420-Q422 HydrophobicContact CG1-CG 3.7Å; V420-Q422 PolarHBondContact O-N 3.24Å
421I42.1Very low52.5Low114 Ų114103.4 Ų103.459%0.58554%0.544SS*.  trans-73.271.1178-51.2173.4000107.9F423 R450I421-F423 PolarHBondContact O-N 3.07Å; I421-R450 PolarHBondContact O-NE 3.25Å; I421-R450 PolarHBondContact O-NH2 3.27Å
422Q59.6Low55.6Low82 Ų8297 Ų9738%0.38352%0.515SS..  trans-74.1110.7174.9-72.4179.6-50.100107.9V420V420-Q422 HydrophobicContact CB-CG 4.32Å; V420-Q422 HydrophobicContact CG1-CG 3.7Å; V420-Q422 PolarHBondContact O-N 3.24Å
423F65.6Low58.8Low58 Ų5890.6 Ų90.625%0.25449%0.491SS..EExtended strand (participates in β ladder)trans-71.7126.8152.5179.2-83.1000105.7S218 T219 I421 K425 L444 P445 R450S218-F423 VanDerWaalsContact CA-O 3.29Å; S218-F423 WeakPolarHBondContact CA-O 3.38Å; T219-F423 PolarHBondContact N-O 3.08Å; T219-F423 VanDerWaalsContact N-O 3.07Å; I421-F423 PolarHBondContact O-N 3.07Å; F423-K425 HydrophobicContact CE1-CB 3.82Å; F423-K425 HydrophobicContact CE1-CD 4.18Å; F423-K425 HydrophobicContact CZ-CB 4.43Å; F423-K425 HydrophobicContact CZ-CD 4.16Å; F423-L444 HydrophobicContact CD1-CD2 3.64Å; F423-L444 HydrophobicContact CE1-CD2 3.37Å; F423-P445 HydrophobicContact CD2-CG 3.7Å; F423-P445 HydrophobicContact CE2-CG 3.94Å; F423-P445 HydrophobicContact CG-CG 4.11Å; F423-R450 VanDerWaalsContact CB-CZ 3.49Å
424E79.7Confident61.9Low80 Ų8083 Ų8337%0.37447%0.47SS..EExtended strand (participates in β ladder)trans-132.8128.7-175.5-169.1170.9134.800107.9R216 F217R216-E424 WeakPolarHBondContact CD-OE1 3.46Å; R216-E424 HydrophobicContact CG-CG 3.58Å; R216-E424 IonicContact CZ-OE1 3.6Å; R216-E424 IonicContact NE-OE1 2.79Å; R216-E424 PolarHBondContact NE-OE1 2.77Å; R216-E424 IonicContact NH1-OE1 3.81Å; R216-E424 PolarHBondContact NH1-OE1 3.44Å; R216-E424 IonicContact NH2-OE1 2.7Å; F217-E424 VanDerWaalsContact O-CA 3.3Å; F217-E424 WeakPolarHBondContact O-CA 3.27Å
425K81Confident65Low55 Ų5582.5 Ų82.524%0.23946%0.46CS..EExtended strand (participates in β ladder)trans-134.2127.5177.7-169.5157.3170.8178.30108.6F217 F423 V442 E547F217-K425 WeakPolarHBondContact CD2-O 3.3Å; F217-K425 PolarHBondContact N-O 2.84Å; F217-K425 PolarHBondContact O-N 3.49Å; F423-K425 HydrophobicContact CE1-CB 3.82Å; F423-K425 HydrophobicContact CE1-CD 4.18Å; F423-K425 HydrophobicContact CZ-CB 4.43Å; F423-K425 HydrophobicContact CZ-CD 4.16Å; K425-V442 HydrophobicContact CB-CG1 4.14Å; K425-V442 HydrophobicContact CD-CG1 3.81Å; K425-V442 HydrophobicContact CG-CG1 4.01Å; K425-E547 IonicContact NZ-OE1 3.26Å; K425-E547 PolarHBondContact NZ-OE1 3.46Å
426D86Confident68.2Low70 Ų7077.3 Ų77.337%0.37443%0.431SS..EExtended strand (participates in β ladder)trans-96.1141.2178.2-74.2-8.4000110F214 L215 R216F214-D426 HydrophobicContact CD2-CB 4.25Å; F214-D426 HydrophobicContact CE2-CB 4.47Å; L215-D426 WeakPolarHBondContact O-CA 3.38Å; R216-D426 WeakPolarHBondContact CB-OD1 3.48Å; R216-D426 VanDerWaalsContact CG-OD1 3.28Å; R216-D426 WeakPolarHBondContact CG-OD1 3.36Å; R216-D426 IonicContact CZ-OD1 2.86Å; R216-D426 IonicContact CZ-OD2 2.88Å; R216-D426 IonicContact NE-OD1 2.67Å; R216-D426 PolarHBondContact NE-OD1 3.08Å; R216-D426 IonicContact NE-OD2 3.57Å; R216-D426 IonicContact NH2-OD1 3.55Å; R216-D426 PolarHBondContact NH2-OD1 2.92Å; R216-D426 IonicContact NH2-OD2 3.48Å; R216-D426 PolarHBondContact NH2-OD2 3.45Å
427S87.8Confident71.3Confident14 Ų1474.4 Ų74.410%0.09842%0.417CS..PPolyproline II helixtrans-80.2170.8168.666.20000111.5L215 Y436L215-S427 WeakPolarHBondContact CB-OG 3.48Å; L215-S427 PolarHBondContact N-OG 3.14Å; L215-S427 PolarHBondContact O-N 3.15Å; L215-S427 PolarHBondContact O-OG 3.35Å; S427-Y436 PolarHBondContact OG-OH 3.49Å
428V85.8Confident74.4Confident94 Ų9466.9 Ų66.957%0.5739%0.385SS*.PPolyproline II helixtrans-65.4127.4176-177.20000109.7Y436V428-Y436 PolarHBondContact O-OH 3.35Å
429P87.2Confident77.2Confident52 Ų5269.5 Ų69.534%0.33839%0.388SS..PPolyproline II helixtrans-66.9141.717829.7-36.5000111M213 F214M213-P429 WeakPolarHBondContact O-CA 3.43Å; F214-P429 HydrophobicContact CB-CB 4.31Å
430A87.1Confident79.9Confident42 Ų4265.7 Ų65.735%0.34737%0.367SS..EExtended strand (participates in β ladder)trans-129.816317400000111.1E212 M213 Y436E212-A430 CarbonylContact C-O 3.51Å; E212-A430 VanDerWaalsContact CA-O 3.28Å; E212-A430 WeakPolarHBondContact CA-O 3.23Å; M213-A430 PolarHBondContact N-O 2.97Å; M213-A430 PolarHBondContact O-N 3.34Å; A430-Y436 HydrophobicContact CB-CD2 3.9Å; A430-Y436 HydrophobicContact CB-CE2 3.58Å
431T88.3Confident82.1Confident116 Ų11664.3 Ų64.371%0.71236%0.359SS*.EExtended strand (participates in β ladder)trans-59.7140.6173.5-53.30000110.6S211 S433S211-T431 WeakPolarHBondContact O-CA 3.22Å; T431-S433 PolarHBondContact O-N 2.86Å
432I87.5Confident84.4Confident40 Ų4059.1 Ų59.121%0.20533%0.333CS..  trans-55126.3177.9-77.6162.3000111.7V203 L206 H210 S211 M213 T459V203-I432 HydrophobicContact CB-CG2 3.69Å; V203-I432 HydrophobicContact CG1-CG2 3.62Å; V203-I432 HydrophobicContact CG2-CG2 4.47Å; L206-I432 HydrophobicContact CD1-CB 4.42Å; L206-I432 HydrophobicContact CD1-CD1 3.62Å; L206-I432 HydrophobicContact CD1-CG1 4.08Å; L206-I432 HydrophobicContact CD1-CG2 3.48Å; L206-I432 VanDerWaalsContact CD1-CG2 3.48Å; H210-I432 VanDerWaalsContact C-CD1 3.47Å; H210-I432 HydrophobicContact CB-CD1 4Å; H210-I432 VanDerWaalsContact O-CD1 3.28Å; H210-I432 WeakPolarHBondContact O-CD1 3.36Å; S211-I432 PolarHBondContact O-N 2.8Å; M213-I432 HydrophobicContact CB-CG1 4.13Å; M213-I432 HydrophobicContact CG-CG1 4.37Å; I432-T459 HydrophobicContact CD1-CG2 4.41Å
433S87.4Confident85.8Confident52 Ų5255.4 Ų55.436%0.36432%0.316SS..  trans-146.2161.9178.8173.80000110.4V203 M213 T431 E435V203-S433 WeakPolarHBondContact CG1-O 3.3Å; M213-S433 PolarHBondContact SD-N 3.16Å; M213-S433 VanDerWaalsContact SD-N 3.39Å; T431-S433 PolarHBondContact O-N 2.86Å; S433-E435 WeakPolarHBondContact CB-O 3.35Å; S433-E435 PolarHBondContact O-N 2.82Å; S433-E435 PolarHBondContact OG-N 2.86Å; S433-E435 PolarHBondContact OG-O 3.18Å
434T84.7Confident87Confident70 Ų7052.6 Ų52.643%0.42930%0.304SS..SBendtrans-68-13173.147.60000113R200 L201 V203R200-T434 PolarHBondContact N-O 3.38Å; L201-T434 WeakPolarHBondContact CB-O 3.11Å; L201-T434 PolarHBondContact N-O 3.34Å; V203-T434 HydrophobicContact CG2-CG2 3.97Å
435E87Confident87.4Confident109 Ų10950.7 Ų50.751%0.50930%0.298SS..  trans-131.7144.4178.7-72.3159.9-156.700109.4C198 T199 S433C198-E435 CarbonylContact O-C 3.57Å; C198-E435 VanDerWaalsContact O-CA 3.3Å; C198-E435 WeakPolarHBondContact O-CA 3.32Å; T199-E435 HydrophobicContact CG2-CG 4.24Å; S433-E435 WeakPolarHBondContact CB-O 3.35Å; S433-E435 PolarHBondContact O-N 2.82Å; S433-E435 PolarHBondContact OG-N 2.86Å; S433-E435 PolarHBondContact OG-O 3.18Å
436Y90.3Very high87.7Confident11 Ų1148.9 Ų48.94%0.04329%0.291CS..EExtended strand (participates in β ladder)trans-149.1127.2177.4174.4-92000109.8C198 M213 L215 S427 V428 A430 V438 L457C198-Y436 WeakPolarHBondContact CB-O 3.2Å; C198-Y436 PolarHBondContact N-O 2.82Å; C198-Y436 PolarHBondContact O-N 2.83Å; M213-Y436 HydrophobicContact CE-CD1 4.49Å; M213-Y436 HydrophobicContact CE-CD2 3.9Å; M213-Y436 HydrophobicContact CE-CG 3.67Å; M213-Y436 HydrophobicContact CG-CD2 3.69Å; M213-Y436 HydrophobicContact CG-CE2 4.14Å; M213-Y436 HydrophobicContact CG-CG 4.4Å; M213-Y436 WeakPolarHBondContact O-CE2 3.4Å; M213-Y436 HydrophobicContact SD-CD2 4Å; M213-Y436 HydrophobicContact SD-CG 4.31Å; L215-Y436 HydrophobicContact CB-CE1 4.25Å; L215-Y436 HydrophobicContact CD1-CD1 4.04Å; L215-Y436 HydrophobicContact CD1-CE1 3.71Å; L215-Y436 HydrophobicContact CG-CD1 4.03Å; L215-Y436 HydrophobicContact CG-CE1 3.59Å; S427-Y436 PolarHBondContact OG-OH 3.49Å; V428-Y436 PolarHBondContact O-OH 3.35Å; A430-Y436 HydrophobicContact CB-CD2 3.9Å; A430-Y436 HydrophobicContact CB-CE2 3.58Å; Y436-V438 HydrophobicContact CD1-CG2 4.23Å; Y436-V438 HydrophobicContact CE1-CG2 3.3Å; Y436-V438 WeakPolarHBondContact OH-CG2 3.49Å; Y436-L457 HydrophobicContact CD1-CD1 4.26Å
437S90.5Very high87.3Confident69 Ų6947.3 Ų47.348%0.48329%0.286SS..EExtended strand (participates in β ladder)trans-124149.3-179.8560000111.8V196V196-S437 CarbonylContact O-C 3.58Å; V196-S437 VanDerWaalsContact O-CA 3.31Å; V196-S437 WeakPolarHBondContact O-CA 3.44Å
438V89.2Confident86.6Confident13 Ų1352.1 Ų52.18%0.07931%0.307CS..EExtended strand (participates in β ladder)trans-136.7108.2174.2-178.50000108S195 V196 L215 Y436 D440S195-V438 CarbonylContact C-O 3.55Å; S195-V438 WeakPolarHBondContact CA-O 3.43Å; S195-V438 PolarHBondContact N-O 3.39Å; V196-V438 HydrophobicContact CB-CB 4.43Å; V196-V438 PolarHBondContact N-O 3.06Å; V196-V438 PolarHBondContact O-N 3.33Å; L215-V438 HydrophobicContact CD1-CG2 4.2Å; Y436-V438 HydrophobicContact CD1-CG2 4.23Å; Y436-V438 HydrophobicContact CE1-CG2 3.3Å; Y436-V438 WeakPolarHBondContact OH-CG2 3.49Å; V438-D440 HydrophobicContact CG1-CB 4.46Å
439D85.1Confident85.7Confident104 Ų10454.1 Ų54.156%0.55631%0.31SS*.  trans-89.8-23.5178.1-58.1-47.2000112.4
440D85.8Confident84.7Confident68 Ų6853.2 Ų53.236%0.36430%0.299SS..SBendtrans-61.3128.7179.1-72.2-25000111.2V438 V442 R554V438-D440 HydrophobicContact CG1-CB 4.46Å; D440-V442 PolarHBondContact O-N 3.11Å; D440-R554 IonicContact OD1-CZ 3.47Å; D440-R554 IonicContact OD1-NH1 3.44Å; D440-R554 PolarHBondContact OD1-NH1 3.26Å; D440-R554 VanDerWaalsContact OD1-NH1 3.12Å; D440-R554 IonicContact OD1-NH2 2.75Å; D440-R554 PolarHBondContact OD1-NH2 2.87Å
441P86.4Confident84.2Confident37 Ų3756.3 Ų56.324%0.2431%0.305CS..  trans-69.1130.8-176.527.1-34.8000112.4T194 L550T194-P441 HydrophobicContact CG2-CB 3.63Å; P441-L550 HydrophobicContact CB-CD1 4.09Å; P441-L550 HydrophobicContact CG-CB 4.42Å; P441-L550 HydrophobicContact CG-CD1 4.16Å
442V89.4Confident83.8Confident6 Ų650.9 Ų50.94%0.03627%0.272CS..EExtended strand (participates in β ladder)trans-102.2104.7175.1-177.20000109.1T192 I193 F217 K425 D440 L444T192-V442 CarbonylContact C-O 3.58Å; T192-V442 WeakPolarHBondContact CA-O 3.4Å; I193-V442 HydrophobicContact CB-CB 4.38Å; I193-V442 PolarHBondContact N-O 3.22Å; I193-V442 PolarHBondContact O-N 2.93Å; F217-V442 HydrophobicContact CB-CG1 4.25Å; F217-V442 HydrophobicContact CD2-CB 4.45Å; F217-V442 HydrophobicContact CD2-CG1 3.9Å; F217-V442 HydrophobicContact CD2-CG2 4.04Å; F217-V442 HydrophobicContact CE2-CG1 4.47Å; F217-V442 HydrophobicContact CE2-CG2 3.8Å; F217-V442 HydrophobicContact CG-CG1 4.02Å; F217-V442 HydrophobicContact CZ-CG2 4.26Å; K425-V442 HydrophobicContact CB-CG1 4.14Å; K425-V442 HydrophobicContact CD-CG1 3.81Å; K425-V442 HydrophobicContact CG-CG1 4.01Å; D440-V442 PolarHBondContact O-N 3.11Å; V442-L444 HydrophobicContact CG1-CD2 3.88Å; V442-L444 HydrophobicContact CG1-CG 4.41Å
443V91Very high83.8Confident3 Ų349 Ų492%0.01826%0.262CS..EExtended strand (participates in β ladder)trans-81.8128173.8-172.30000110.7C190 T192 C543 L546 E547 L550C190-V443 HydrophobicContact CB-CG1 4.12Å; T192-V443 HydrophobicContact CG2-CG2 3.99Å; V443-C543 HydrophobicContact CG1-CB 3.8Å; V443-L546 HydrophobicContact CG1-CD2 4.17Å; V443-E547 HydrophobicContact CB-CG 3.91Å; V443-E547 HydrophobicContact CG1-CG 4.34Å; V443-E547 HydrophobicContact CG2-CG 3.57Å; V443-L550 HydrophobicContact CG2-CD1 3.82Å
444L89.9Confident83.8Confident0 Ų046.7 Ų46.70%025%0.246CC..EExtended strand (participates in β ladder)trans-120.6126.1177.6-57.4-174.7000111C190 L191 I193 F217 T219 F423 V442 L453C190-L444 WeakPolarHBondContact CA-O 3.29Å; L191-L444 PolarHBondContact N-O 2.81Å; L191-L444 PolarHBondContact O-N 2.77Å; I193-L444 HydrophobicContact CD1-CD1 3.5Å; I193-L444 HydrophobicContact CD1-CG 4.27Å; I193-L444 HydrophobicContact CG1-CD1 4.25Å; F217-L444 HydrophobicContact CB-CD2 4.27Å; T219-L444 HydrophobicContact CG2-CD1 4.05Å; F423-L444 HydrophobicContact CD1-CD2 3.64Å; F423-L444 HydrophobicContact CE1-CD2 3.37Å; V442-L444 HydrophobicContact CG1-CD2 3.88Å; V442-L444 HydrophobicContact CG1-CG 4.41Å; L444-L453 HydrophobicContact CD1-CD1 3.48Å; L444-L453 VanDerWaalsContact CD1-CD1 3.48Å; L444-L453 HydrophobicContact CD1-CD2 4.44Å
445P88.5Confident84.1Confident40 Ų4043.4 Ų43.426%0.2623%0.226SC..EExtended strand (participates in β ladder)trans-74129173.626.7-30.1000111.5F423 R450 C543F423-P445 HydrophobicContact CD2-CG 3.7Å; F423-P445 HydrophobicContact CE2-CG 3.94Å; F423-P445 HydrophobicContact CG-CG 4.11Å; P445-R450 PolarHBondContact O-NH1 3.28Å; P445-C543 WeakPolarHBondContact CA-SG 3.47Å
446L86.4Confident84.2Confident17 Ų1738.3 Ų38.39%0.08920%0.202CC..  trans-90.7143.2177.1-60.5173.4000110.7I187 G189 L191 L480 L484 W537I187-L446 HydrophobicContact CG2-CB 3.84Å; I187-L446 HydrophobicContact CG2-CD1 4.44Å; I187-L446 HydrophobicContact CG2-CD2 4.47Å; I187-L446 HydrophobicContact CG2-CG 4.49Å; G189-L446 VanDerWaalsContact O-CB 3.3Å; G189-L446 WeakPolarHBondContact O-CB 3.47Å; G189-L446 PolarHBondContact O-N 2.92Å; L191-L446 HydrophobicContact CB-CD1 4.15Å; L191-L446 HydrophobicContact CB-CD2 3.94Å; L191-L446 HydrophobicContact CB-CG 4.12Å; L446-L480 HydrophobicContact CD2-CD1 4.16Å; L446-L480 HydrophobicContact CD2-CD2 3.95Å; L446-L484 HydrophobicContact CD1-CD1 4.04Å; L446-L484 HydrophobicContact CD1-CD2 3.7Å; L446-L484 HydrophobicContact CD2-CD1 4.49Å; L446-W537 VanDerWaalsContact CD1-CD1 3.46Å
447S78Confident84.3Confident37 Ų3737.8 Ų37.826%0.25920%0.2SC..  trans-150152.3176.369.70000110Q449 R450S447-Q449 PolarHBondContact O-N 3.4Å; S447-R450 PolarHBondContact O-N 3.19Å; S447-R450 WeakPolarHBondContact OG-CD 3.44Å; S447-R450 WeakPolarHBondContact OG-CG 3.46Å; S447-R450 PolarHBondContact OG-N 2.69Å
448E72.1Confident84.2Confident115 Ų11535.7 Ų35.754%0.53718%0.182SC..THydrogen-bonded Turntrans-56.1-25.2176.7-64.7175.4-159.200113.4K186K186-E448 WeakPolarHBondContact CD-OE1 3.39Å; K186-E448 WeakPolarHBondContact CE-OE1 3.34Å; K186-E448 HydrophobicContact CG-CG 4.09Å; K186-E448 WeakPolarHBondContact CG-OE1 3.4Å; K186-E448 IonicContact NZ-OE1 3.65Å; K186-E448 PolarHBondContact NZ-OE1 3.25Å
449Q67.9Low84.2Confident136 Ų13635.1 Ų35.164%0.63618%0.178SC*.THydrogen-bonded Turntrans-77.6-24.5179.4-64.1-177.2-5.600112.8D221 S447D221-Q449 WeakPolarHBondContact CA-O 3.42Å; D221-Q449 WeakPolarHBondContact CB-O 3.38Å; S447-Q449 PolarHBondContact O-N 3.4Å
450R66.6Low84.3Confident32 Ų3234.6 Ų34.612%0.12117%0.168CC..  trans-99.3111.9-172.7-72172.1170.6174.34110.3T219 I421 F423 P445 S447 L480T219-R450 VanDerWaalsContact OG1-CD 3.24Å; T219-R450 WeakPolarHBondContact OG1-CD 3.47Å; T219-R450 PolarHBondContact OG1-NE 3.17Å; T219-R450 PolarHBondContact OG1-NH1 3.15Å; I421-R450 PolarHBondContact O-NE 3.25Å; I421-R450 PolarHBondContact O-NH2 3.27Å; F423-R450 VanDerWaalsContact CB-CZ 3.49Å; P445-R450 PolarHBondContact O-NH1 3.28Å; S447-R450 PolarHBondContact O-N 3.19Å; S447-R450 WeakPolarHBondContact OG-CD 3.44Å; S447-R450 WeakPolarHBondContact OG-CG 3.46Å; S447-R450 PolarHBondContact OG-N 2.69Å; R450-L480 HydrophobicContact CB-CD1 4.25Å; R450-L480 WeakPolarHBondContact O-CD1 3.43Å
451K75.8Confident84.3Confident108 Ų10833.5 Ų33.547%0.4716%0.164SC..  trans-105.5-23.9-174.1-62.5-175.7179.4-177.30112.9S220 L480S220-K451 PolarHBondContact O-N 3.01Å; K451-L480 PolarHBondContact O-N 3.3Å
452C81.3Confident83.8Confident2 Ų233.1 Ų33.11%0.01416%0.164CC..EExtended strand (participates in β ladder)trans-123.3141.9-173.7-58.30000111.4T219 S220 L478T219-C452 CarbonylContact C-O 3.59Å; T219-C452 VanDerWaalsContact CA-O 3.29Å; T219-C452 WeakPolarHBondContact CA-O 3.23Å; S220-C452 PolarHBondContact N-O 2.77Å; S220-C452 PolarHBondContact O-N 2.88Å; C452-L478 CarbonylContact C-O 3.59Å; C452-L478 WeakPolarHBondContact CA-O 3.19Å
453L87.4Confident82.7Confident0 Ų042 Ų420%021%0.205CC..EExtended strand (participates in β ladder)trans-110.7125.916716963000108.3L191 I193 T219 L444 I455 S477 L478 L480 I483 F535L191-L453 HydrophobicContact CD2-CD2 4.47Å; I193-L453 HydrophobicContact CD1-CD1 4.18Å; I193-L453 HydrophobicContact CD1-CD2 3.61Å; T219-L453 HydrophobicContact CG2-CD1 4.25Å; L444-L453 HydrophobicContact CD1-CD1 3.48Å; L444-L453 VanDerWaalsContact CD1-CD1 3.48Å; L444-L453 HydrophobicContact CD1-CD2 4.44Å; L453-I455 HydrophobicContact CD2-CD1 4.46Å; L453-I455 HydrophobicContact CD2-CG1 4.44Å; L453-I455 HydrophobicContact CG-CG1 4.26Å; L453-S477 CarbonylContact O-C 3.54Å; L453-S477 WeakPolarHBondContact O-CA 3.47Å; L453-L478 PolarHBondContact N-O 3.41Å; L453-L478 PolarHBondContact O-N 3.06Å; L453-L480 HydrophobicContact CB-CD2 3.86Å; L453-L480 HydrophobicContact CB-CG 4.09Å; L453-I483 HydrophobicContact CD2-CD1 3.96Å; L453-F535 HydrophobicContact CD2-CE1 3.86Å
454T86.5Confident81.1Confident4 Ų444.1 Ų44.13%0.02522%0.22CC..EExtended strand (participates in β ladder)trans-114.9121.1174.4-62.40000109.4S218 V226 F475 V476 S477S218-T454 PolarHBondContact N-O 3.23Å; S218-T454 PolarHBondContact O-N 2.86Å; S218-T454 WeakPolarHBondContact OG-CB 3.35Å; S218-T454 PolarHBondContact OG-O 3.19Å; V226-T454 HydrophobicContact CG2-CG2 4.31Å; T454-F475 HydrophobicContact CG2-CB 4.5Å; T454-F475 HydrophobicContact CG2-CD2 4.3Å; T454-V476 CarbonylContact C-O 3.51Å; T454-V476 WeakPolarHBondContact CA-O 3.15Å; T454-S477 WeakPolarHBondContact OG1-CB 3.41Å; T454-S477 PolarHBondContact OG1-OG 3.19Å
455I91.3Very high79.5Confident0 Ų050.5 Ų50.50%027%0.265CS..EExtended strand (participates in β ladder)trans-103.4114.4173.1-53.8177.9000106.6L215 F217 L453 F475 V476 V531 F535L215-I455 HydrophobicContact CD2-CG2 3.98Å; F217-I455 HydrophobicContact CD1-CB 4.47Å; F217-I455 HydrophobicContact CD1-CD1 4.27Å; F217-I455 HydrophobicContact CD1-CG1 3.84Å; F217-I455 HydrophobicContact CD1-CG2 4.19Å; F217-I455 HydrophobicContact CE1-CD1 4.11Å; F217-I455 HydrophobicContact CE1-CG1 4.07Å; F217-I455 HydrophobicContact CE1-CG2 3.85Å; F217-I455 HydrophobicContact CZ-CG2 4.48Å; L453-I455 HydrophobicContact CD2-CD1 4.46Å; L453-I455 HydrophobicContact CD2-CG1 4.44Å; L453-I455 HydrophobicContact CG-CG1 4.26Å; I455-F475 CarbonylContact O-C 3.59Å; I455-F475 VanDerWaalsContact O-CA 3.29Å; I455-F475 WeakPolarHBondContact O-CA 3.41Å; I455-V476 HydrophobicContact CB-CG1 3.86Å; I455-V476 HydrophobicContact CD1-CG1 4.5Å; I455-V476 HydrophobicContact CG1-CG1 4.43Å; I455-V476 PolarHBondContact N-O 3.41Å; I455-V476 PolarHBondContact O-N 3.46Å; I455-V531 HydrophobicContact CG2-CG2 4.48Å; I455-F535 HydrophobicContact CD1-CZ 4.46Å
456C89.5Confident78Confident2 Ų256 Ų561%0.01429%0.287CS..EExtended strand (participates in β ladder)trans-122.8134.9-178.1179.50000111.6L215 R216 V226 Y458 C474 F475L215-C456 CarbonylContact C-O 3.23Å; L215-C456 WeakPolarHBondContact CA-O 3.38Å; R216-C456 PolarHBondContact N-O 3.43Å; R216-C456 PolarHBondContact O-N 2.98Å; V226-C456 HydrophobicContact CG1-CB 4.44Å; V226-C456 HydrophobicContact CG2-CB 3.78Å; V226-C456 VanDerWaalsContact CG2-SG 3.57Å; C456-Y458 HydrophobicContact CB-CD2 4.17Å; C456-Y458 HydrophobicContact CB-CE2 3.65Å; C456-Y458 WeakPolarHBondContact SG-CE2 3.41Å; C456-C474 PolarHBondContact SG-O 3.14Å; C456-C474 VanDerWaalsContact SG-O 3.34Å; C456-F475 HydrophobicContact CB-CB 3.82Å
457L91.4Very high76.8Confident0 Ų060.2 Ų60.20%033%0.325CS..EExtended strand (participates in β ladder)trans-92.3123.8172.1-174.570.6000110.3L201 M213 L215 Y436 L473 C474 F501L201-L457 HydrophobicContact CD1-CD2 3.62Å; L201-L457 HydrophobicContact CD2-CD2 3.64Å; L201-L457 HydrophobicContact CG-CD2 4.25Å; M213-L457 HydrophobicContact CE-CD1 3.61Å; M213-L457 HydrophobicContact CE-CD2 3.76Å; M213-L457 HydrophobicContact CE-CG 4.16Å; L215-L457 HydrophobicContact CD2-CB 3.93Å; L215-L457 HydrophobicContact CD2-CD1 3.79Å; L215-L457 HydrophobicContact CD2-CG 4.49Å; L215-L457 HydrophobicContact CG-CD1 4.11Å; Y436-L457 HydrophobicContact CD1-CD1 4.26Å; L457-L473 HydrophobicContact CD2-CD2 4.02Å; L457-L473 WeakPolarHBondContact O-CB 3.37Å; L457-L473 PolarHBondContact O-N 2.94Å; L457-C474 PolarHBondContact N-O 3.18Å; L457-F501 HydrophobicContact CB-CZ 4.38Å
458Y88.9Confident76.3Confident26 Ų2662 Ų6210%0.10233%0.334CS..EExtended strand (participates in β ladder)trans-111158.6178.2-76.7-98.7000111.4M213 F214 R216 V226 C456 P470 T471 P472M213-Y458 CarbonylContact C-O 3.51Å; M213-Y458 WeakPolarHBondContact CA-O 3.42Å; F214-Y458 HydrophobicContact CE1-CG 4.48Å; F214-Y458 HydrophobicContact CE2-CD2 4.27Å; F214-Y458 HydrophobicContact CE2-CG 4.18Å; F214-Y458 VanDerWaalsContact CZ-CB 3.42Å; F214-Y458 HydrophobicContact CZ-CD1 4.49Å; F214-Y458 HydrophobicContact CZ-CD2 4.47Å; F214-Y458 AromaticContact CZ-CG 3.93Å; F214-Y458 HydrophobicContact CZ-CG 3.93Å; F214-Y458 PolarHBondContact N-O 3.34Å; F214-Y458 PolarHBondContact O-N 3.25Å; R216-Y458 HydrophobicContact CB-CD2 3.85Å; R216-Y458 HydrophobicContact CB-CE2 3.69Å; R216-Y458 HydrophobicContact CG-CE2 4.19Å; V226-Y458 HydrophobicContact CG1-CE1 4.15Å; V226-Y458 HydrophobicContact CG1-CE2 4.17Å; V226-Y458 WeakPolarHBondContact CG1-OH 3.44Å; C456-Y458 HydrophobicContact CB-CD2 4.17Å; C456-Y458 HydrophobicContact CB-CE2 3.65Å; C456-Y458 WeakPolarHBondContact SG-CE2 3.41Å; Y458-P470 HydrophobicContact CD1-CB 3.83Å; Y458-P470 HydrophobicContact CD1-CG 4.05Å; Y458-P470 HydrophobicContact CE1-CG 4.36Å; Y458-P470 HydrophobicContact CG-CB 4.44Å; Y458-T471 WeakPolarHBondContact CA-O 3.28Å; Y458-P472 HydrophobicContact CD1-CB 3.88Å; Y458-P472 HydrophobicContact CE1-CB 3.64Å; Y458-P472 HydrophobicContact CE1-CG 4.16Å; Y458-P472 HydrophobicContact CG-CB 4.49Å
459T88.5Confident76.4Confident1 Ų164.6 Ų64.61%0.00635%0.346CS..EExtended strand (participates in β ladder)trans-130.6149.316961.50000110.7L206 H210 E212 M213 I432 T471 L473L206-T459 HydrophobicContact CD2-CG2 3.62Å; H210-T459 PolarHBondContact CE1-O 3.23Å; H210-T459 VanDerWaalsContact ND1-C 3.32Å; H210-T459 WeakPolarHBondContact ND1-CB 3.4Å; H210-T459 PolarHBondContact ND1-O 2.85Å; H210-T459 PolarHBondContact ND1-OG1 3.04Å; E212-T459 CarbonylContact O-C 3.55Å; E212-T459 WeakPolarHBondContact O-CA 3.2Å; M213-T459 HydrophobicContact CB-CG2 4.18Å; I432-T459 HydrophobicContact CD1-CG2 4.41Å; T459-T471 PolarHBondContact N-O 3.48Å; T459-T471 PolarHBondContact O-N 2.95Å; T459-T471 PolarHBondContact OG1-O 2.99Å; T459-L473 HydrophobicContact CG2-CB 4.44Å; T459-L473 HydrophobicContact CG2-CD2 4.22Å
460R87.7Confident77.1Confident92 Ų9259.9 Ų59.935%0.34733%0.327SS..EExtended strand (participates in β ladder)trans-147.9166.3177.167.7-179.2-174.6-169.34.3111.9H210 S211 E212 F214 P470H210-R460 WeakPolarHBondContact CA-O 3.45Å; H210-R460 PolarHBondContact ND1-N 3.39Å; S211-R460 PolarHBondContact N-O 2.93Å; E212-R460 HydrophobicContact CB-CG 4.04Å; E212-R460 PolarHBondContact N-O 3.28Å; E212-R460 VanDerWaalsContact N-O 3.16Å; E212-R460 PolarHBondContact O-N 2.94Å; E212-R460 IonicContact OE2-CZ 2.82Å; E212-R460 VanDerWaalsContact OE2-CZ 3.26Å; E212-R460 IonicContact OE2-NE 3.46Å; E212-R460 PolarHBondContact OE2-NE 3.46Å; E212-R460 IonicContact OE2-NH2 3.11Å; E212-R460 PolarHBondContact OE2-NH2 3.35Å; F214-R460 HydrophobicContact CE1-CG 4.32Å; R460-P470 HydrophobicContact CB-CB 4.28Å
461V85.4Confident77.8Confident45 Ų4560.2 Ų60.227%0.27333%0.333SS..  trans-78.1124.1172.4-177.60000108.4G209 Q463G209-V461 WeakPolarHBondContact O-CG1 3.39Å; V461-Q463 PolarHBondContact O-N 3.25Å
462A76.2Confident78.2Confident30 Ų3055.8 Ų55.825%0.24832%0.315CS..THydrogen-bonded Turntrans-63.5135.5172.700000110S211 E212 S464S211-A462 WeakPolarHBondContact OG-CB 3.31Å; S211-A462 PolarHBondContact OG-N 3.1Å; E212-A462 HydrophobicContact CG-CB 4.1Å; A462-S464 VanDerWaalsContact C-N 3.31Å; A462-S464 PolarHBondContact O-N 3.28Å
463Q66.1Low78.3Confident191 Ų19157.3 Ų57.389%0.89332%0.323SS*.THydrogen-bonded Turntrans60.629.7168.4-53.9175.7-7.500115.5V461 S465V461-Q463 PolarHBondContact O-N 3.25Å; Q463-S465 PolarHBondContact O-N 2.78Å
464S56.9Low78.2Confident48 Ų4857.4 Ų57.434%0.33632%0.323SS..  trans-70.7117.2168.863.70000109.9A462 E466A462-S464 VanDerWaalsContact C-N 3.31Å; A462-S464 PolarHBondContact O-N 3.28Å; S464-E466 CarbonylContact C-O 3.56Å; S464-E466 VanDerWaalsContact CB-O 3.31Å; S464-E466 WeakPolarHBondContact CB-O 3.28Å; S464-E466 PolarHBondContact O-N 2.98Å; S464-E466 PolarHBondContact OG-O 3.05Å
465S57.7Low78.2Confident134 Ų13457.6 Ų57.694%0.93732%0.324SS*.SBendtrans-62.2-24.5170.1-58.80000112.1Q463Q463-S465 PolarHBondContact O-N 2.78Å
466E57.6Low77.9Confident155 Ų15557.9 Ų57.972%0.72433%0.326SS*.SBendtrans-81.5131.2167.6-68.1-177.5169.300109.1S464 V468S464-E466 CarbonylContact C-O 3.56Å; S464-E466 VanDerWaalsContact CB-O 3.31Å; S464-E466 WeakPolarHBondContact CB-O 3.28Å; S464-E466 PolarHBondContact O-N 2.98Å; S464-E466 PolarHBondContact OG-O 3.05Å; E466-V468 HydrophobicContact CB-CG2 4.34Å; E466-V468 PolarHBondContact O-N 2.79Å
467A59.8Low77.6Confident107 Ų10758.2 Ų58.288%0.88433%0.328SS*.  trans-69.670.717500000110.3E469A467-E469 PolarHBondContact O-N 3.07Å
468V68.4Low77.3Confident74 Ų7459.2 Ų59.245%0.44833%0.333SS..PPolyproline II helixtrans-70.1119.7171.6-178.80000107.3E466E466-V468 HydrophobicContact CB-CG2 4.34Å; E466-V468 PolarHBondContact O-N 2.79Å
469E73.4Confident77Confident169 Ų16959.7 Ų59.779%0.7934%0.336SS*.PPolyproline II helixtrans-60.8138177.3-71.7-172.4161.200111A467A467-E469 PolarHBondContact O-N 3.07Å
470P82.5Confident76.9Confident38 Ų3859.7 Ų59.725%0.24734%0.336CS..PPolyproline II helixtrans-64.1140.5-178.928.9-35.5000110.7F214 Y458 R460F214-P470 HydrophobicContact CE1-CB 3.88Å; F214-P470 HydrophobicContact CZ-CB 3.71Å; F214-P470 HydrophobicContact CZ-CG 4.04Å; Y458-P470 HydrophobicContact CD1-CB 3.83Å; Y458-P470 HydrophobicContact CD1-CG 4.05Å; Y458-P470 HydrophobicContact CE1-CG 4.36Å; Y458-P470 HydrophobicContact CG-CB 4.44Å; R460-P470 HydrophobicContact CB-CB 4.28Å
471T82.5Confident76.6Confident39 Ų3956.1 Ų56.124%0.23933%0.325CS..EExtended strand (participates in β ladder)trans-92.9120.3179.9-62.80000110.6P207 H210 Y458 T459P207-T471 HydrophobicContact CG-CG2 4.35Å; H210-T471 PolarHBondContact CE1-OG1 3.07Å; Y458-T471 WeakPolarHBondContact CA-O 3.28Å; T459-T471 PolarHBondContact N-O 3.48Å; T459-T471 PolarHBondContact O-N 2.95Å; T459-T471 PolarHBondContact OG1-O 2.99Å
472P83.7Confident76.6Confident14 Ų1455.7 Ų55.79%0.09132%0.321CS..EExtended strand (participates in β ladder)trans-71.7133.217630.8-36.4000110.6V226 R227 Y458 V504V226-P472 HydrophobicContact CB-CB 4.15Å; V226-P472 HydrophobicContact CG1-CB 3.37Å; V226-P472 HydrophobicContact CG1-CG 3.8Å; R227-P472 HydrophobicContact CG-CG 3.71Å; Y458-P472 HydrophobicContact CD1-CB 3.88Å; Y458-P472 HydrophobicContact CE1-CB 3.64Å; Y458-P472 HydrophobicContact CE1-CG 4.16Å; Y458-P472 HydrophobicContact CG-CB 4.49Å; P472-V504 HydrophobicContact CB-CG1 4.36Å; P472-V504 HydrophobicContact CB-CG2 3.89Å; P472-V504 HydrophobicContact CG-CG1 3.99Å; P472-V504 HydrophobicContact CG-CG2 4.34Å
473L82.1Confident77.2Confident35 Ų3554.5 Ų54.518%0.18331%0.311CS..EExtended strand (participates in β ladder)trans-97.6-53.1-175.3-164.667.1000111.6L206 L457 T459 V504L206-L473 HydrophobicContact CD2-CD1 3.22Å; L206-L473 HydrophobicContact CD2-CD2 4Å; L206-L473 HydrophobicContact CD2-CG 4.23Å; L206-L473 HydrophobicContact CG-CD1 4.38Å; L457-L473 HydrophobicContact CD2-CD2 4.02Å; L457-L473 WeakPolarHBondContact O-CB 3.37Å; L457-L473 PolarHBondContact O-N 2.94Å; T459-L473 HydrophobicContact CG2-CB 4.44Å; T459-L473 HydrophobicContact CG2-CD2 4.22Å; L473-V504 WeakPolarHBondContact O-CG2 3.35Å
474C85.9Confident78.3Confident1 Ų145.4 Ų45.41%0.00727%0.268CS..EExtended strand (participates in β ladder)trans-158.1160.8-179.761.10000110.2C456 L457 F501 K502C456-C474 PolarHBondContact SG-O 3.14Å; C456-C474 VanDerWaalsContact SG-O 3.34Å; L457-C474 PolarHBondContact N-O 3.18Å; C474-F501 HydrophobicContact CB-CB 3.9Å; C474-F501 HydrophobicContact CB-CD1 4.37Å; C474-F501 HydrophobicContact CB-CG 4.14Å; C474-F501 VanDerWaalsContact SG-CG 3.57Å; C474-K502 VanDerWaalsContact CA-O 3.28Å; C474-K502 WeakPolarHBondContact CA-O 3.45Å; C474-K502 WeakPolarHBondContact CB-O 3.37Å
475F86.6Confident79.6Confident8 Ų845.7 Ų45.74%0.03526%0.262CS..EExtended strand (participates in β ladder)trans-153158.4-176.873.2-80.8000112.1V226 L232 T454 I455 C456 F501 K502 P503 V504V226-F475 HydrophobicContact CG2-CB 3.59Å; V226-F475 HydrophobicContact CG2-CD1 3.93Å; V226-F475 HydrophobicContact CG2-CD2 4.24Å; V226-F475 HydrophobicContact CG2-CG 3.63Å; L232-F475 HydrophobicContact CD1-CD2 4.31Å; L232-F475 HydrophobicContact CD1-CE2 3.56Å; L232-F475 HydrophobicContact CD1-CZ 4.33Å; L232-F475 HydrophobicContact CD2-CE1 4.36Å; L232-F475 HydrophobicContact CD2-CE2 3.34Å; L232-F475 HydrophobicContact CD2-CZ 3.22Å; L232-F475 HydrophobicContact CG-CE2 4.1Å; L232-F475 HydrophobicContact CG-CZ 4.41Å; T454-F475 HydrophobicContact CG2-CB 4.5Å; T454-F475 HydrophobicContact CG2-CD2 4.3Å; I455-F475 CarbonylContact O-C 3.59Å; I455-F475 VanDerWaalsContact O-CA 3.29Å; I455-F475 WeakPolarHBondContact O-CA 3.41Å; C456-F475 HydrophobicContact CB-CB 3.82Å; F475-F501 VanDerWaalsContact C-CD1 3.5Å; F475-K502 HydrophobicContact CE1-CB 4.08Å; F475-K502 HydrophobicContact CE2-CB 4.37Å; F475-K502 HydrophobicContact CZ-CB 3.95Å; F475-K502 HydrophobicContact CZ-CD 4.5Å; F475-K502 PolarHBondContact N-O 3.07Å; F475-K502 WeakPolarHBondContact O-CA 3.27Å; F475-K502 WeakPolarHBondContact O-CB 3.47Å; F475-K502 PolarHBondContact O-N 2.95Å; F475-P503 VanDerWaalsContact CE1-O 3.3Å; F475-P503 WeakPolarHBondContact CE1-O 3.35Å; F475-V504 HydrophobicContact CD1-CG2 3.98Å
476V85.2Confident81.2Confident7 Ų742 Ų424%0.04223%0.23CC..EExtended strand (participates in β ladder)trans-125.6144.9165.466.20000108T454 I455 L478 F499 F501 V531T454-V476 CarbonylContact C-O 3.51Å; T454-V476 WeakPolarHBondContact CA-O 3.15Å; I455-V476 HydrophobicContact CB-CG1 3.86Å; I455-V476 HydrophobicContact CD1-CG1 4.5Å; I455-V476 HydrophobicContact CG1-CG1 4.43Å; I455-V476 PolarHBondContact N-O 3.41Å; I455-V476 PolarHBondContact O-N 3.46Å; V476-L478 HydrophobicContact CG2-CD2 3.63Å; V476-L478 HydrophobicContact CG2-CG 4.11Å; V476-F499 HydrophobicContact CG2-CB 3.86Å; V476-F499 HydrophobicContact CG2-CG 4.3Å; V476-F501 HydrophobicContact CB-CD1 4.37Å; V476-F501 HydrophobicContact CG1-CE1 4.4Å; V476-V531 HydrophobicContact CB-CG1 4.3Å; V476-V531 HydrophobicContact CG1-CG1 3.56Å
477S82.5Confident82.7Confident9 Ų934.6 Ų34.66%0.06320%0.195CC..EExtended strand (participates in β ladder)trans-131.5125.1176.9-171.90000108.9W223 L232 L453 T454W223-S477 VanDerWaalsContact NE1-CB 3.26Å; W223-S477 PolarHBondContact NE1-OG 3.45Å; L232-S477 VanDerWaalsContact CD1-CB 3.43Å; L453-S477 CarbonylContact O-C 3.54Å; L453-S477 WeakPolarHBondContact O-CA 3.47Å; T454-S477 WeakPolarHBondContact OG1-CB 3.41Å; T454-S477 PolarHBondContact OG1-OG 3.19Å
478L85.7Confident84Confident20 Ų2031 Ų3111%0.10516%0.164CC..EExtended strand (participates in β ladder)trans-123.9146.9-165.3-55.5175.9000109.2C452 L453 V476 I483 F499 F535C452-L478 CarbonylContact C-O 3.59Å; C452-L478 WeakPolarHBondContact CA-O 3.19Å; L453-L478 PolarHBondContact N-O 3.41Å; L453-L478 PolarHBondContact O-N 3.06Å; V476-L478 HydrophobicContact CG2-CD2 3.63Å; V476-L478 HydrophobicContact CG2-CG 4.11Å; L478-I483 HydrophobicContact CB-CD1 3.89Å; L478-I483 HydrophobicContact CD1-CD1 3.99Å; L478-F499 HydrophobicContact CD1-CD2 4.01Å; L478-F499 HydrophobicContact CD1-CE1 4.13Å; L478-F499 HydrophobicContact CD1-CE2 3.61Å; L478-F499 HydrophobicContact CD1-CG 4.43Å; L478-F499 HydrophobicContact CD1-CZ 3.66Å; L478-F499 HydrophobicContact CD2-CD1 3.51Å; L478-F499 HydrophobicContact CD2-CD2 4.41Å; L478-F499 HydrophobicContact CD2-CE1 3.42Å; L478-F499 VanDerWaalsContact CD2-CE1 3.42Å; L478-F499 HydrophobicContact CD2-CE2 4.35Å; L478-F499 HydrophobicContact CD2-CG 4.01Å; L478-F499 HydrophobicContact CD2-CZ 3.87Å; L478-F499 HydrophobicContact CG-CE1 4.42Å; L478-F499 HydrophobicContact CG-CZ 4.41Å; L478-F535 HydrophobicContact CD1-CZ 4.01Å
479F82.3Confident84.9Confident37 Ų3734.2 Ų34.216%0.16218%0.175CC..EExtended strand (participates in β ladder)trans-80.8126.6171.5-73.1-67.8000110.1A175 F177 W223 S481 D482 I483A175-F479 HydrophobicContact CB-CE2 4.36Å; F177-F479 HydrophobicContact CE1-CE2 4.37Å; F177-F479 HydrophobicContact CE1-CZ 4.21Å; W223-F479 HydrophobicContact CD2-CZ 4.05Å; W223-F479 HydrophobicContact CE3-CE1 4.13Å; W223-F479 AromaticContact CE3-CE2 3.91Å; W223-F479 HydrophobicContact CE3-CE2 3.91Å; W223-F479 AromaticContact CE3-CZ 3.32Å; W223-F479 HydrophobicContact CE3-CZ 3.32Å; W223-F479 HydrophobicContact CH2-CD2 4.44Å; W223-F479 AromaticContact CH2-CE2 3.49Å; W223-F479 HydrophobicContact CH2-CE2 3.49Å; W223-F479 VanDerWaalsContact CH2-CE2 3.49Å; W223-F479 AromaticContact CH2-CZ 3.84Å; W223-F479 HydrophobicContact CH2-CZ 3.84Å; W223-F479 HydrophobicContact CZ2-CE2 4.2Å; W223-F479 HydrophobicContact CZ2-CZ 4.48Å; W223-F479 HydrophobicContact CZ3-CE1 4.33Å; W223-F479 AromaticContact CZ3-CE2 3.29Å; W223-F479 HydrophobicContact CZ3-CE2 3.29Å; W223-F479 AromaticContact CZ3-CZ 3.17Å; W223-F479 HydrophobicContact CZ3-CZ 3.17Å; F479-S481 PolarHBondContact O-N 3.33Å; F479-D482 HydrophobicContact CB-CB 4.2Å; F479-D482 PolarHBondContact O-N 3.38Å; F479-D482 VanDerWaalsContact O-N 3.15Å; F479-I483 PolarHBondContact O-N 3.07Å
480L86.7Confident85.5Confident1 Ų128.5 Ų28.51%0.00515%0.152CC..Hα-helixtrans-60.5-38.3175.6-77.3168.9000110.5L191 T219 L446 R450 K451 L453 D482 I483 L484L191-L480 HydrophobicContact CD2-CD2 3.8Å; T219-L480 HydrophobicContact CG2-CD1 4.47Å; L446-L480 HydrophobicContact CD2-CD1 4.16Å; L446-L480 HydrophobicContact CD2-CD2 3.95Å; R450-L480 HydrophobicContact CB-CD1 4.25Å; R450-L480 WeakPolarHBondContact O-CD1 3.43Å; K451-L480 PolarHBondContact O-N 3.3Å; L453-L480 HydrophobicContact CB-CD2 3.86Å; L453-L480 HydrophobicContact CB-CG 4.09Å; L480-D482 VanDerWaalsContact C-N 3.26Å; L480-D482 PolarHBondContact O-N 3.38Å; L480-I483 PolarHBondContact O-N 3.29Å; L480-L484 WeakPolarHBondContact O-CB 3.38Å; L480-L484 WeakPolarHBondContact O-CG 3.39Å; L480-L484 PolarHBondContact O-N 2.89Å
481S82.4Confident85.7Confident17 Ų1734.4 Ų34.412%0.11918%0.182CC..Hα-helixtrans-58.6-37.2176.556.30000113.3F479 R485F479-S481 PolarHBondContact O-N 3.33Å; S481-R485 VanDerWaalsContact O-CB 3.27Å; S481-R485 WeakPolarHBondContact O-CB 3.47Å; S481-R485 PolarHBondContact O-N 3.47Å
482D84.1Confident85.9Confident35 Ų3535 Ų3519%0.18719%0.187CC..Hα-helixtrans-70.4-48.2179.3-67.5-17000110F479 L480 L484 R485 E486F479-D482 HydrophobicContact CB-CB 4.2Å; F479-D482 PolarHBondContact O-N 3.38Å; F479-D482 VanDerWaalsContact O-N 3.15Å; L480-D482 VanDerWaalsContact C-N 3.26Å; L480-D482 PolarHBondContact O-N 3.38Å; D482-L484 PolarHBondContact O-N 3.26Å; D482-R485 PolarHBondContact O-N 3.38Å; D482-E486 WeakPolarHBondContact O-CG 3.35Å; D482-E486 PolarHBondContact O-N 3.2Å
483I88.7Confident86.2Confident5 Ų537 Ų373%0.02620%0.195CC..Hα-helixtrans-56.9-50.1176.7-64170.3000110.6L191 L453 L478 F479 L480 R485 E486 C487 Y495 F535L191-I483 HydrophobicContact CD1-CG2 4.26Å; L191-I483 HydrophobicContact CD2-CG2 4.36Å; L453-I483 HydrophobicContact CD2-CD1 3.96Å; L478-I483 HydrophobicContact CB-CD1 3.89Å; L478-I483 HydrophobicContact CD1-CD1 3.99Å; F479-I483 PolarHBondContact O-N 3.07Å; L480-I483 PolarHBondContact O-N 3.29Å; I483-R485 VanDerWaalsContact C-N 3.31Å; I483-R485 PolarHBondContact O-N 3.45Å; I483-E486 PolarHBondContact O-N 3.34Å; I483-C487 PolarHBondContact O-N 3.35Å; I483-C487 PolarHBondContact O-SG 3.08Å; I483-C487 VanDerWaalsContact O-SG 3.34Å; I483-Y495 HydrophobicContact CG2-CD1 4.39Å; I483-F535 HydrophobicContact CD1-CD1 4.18Å; I483-F535 HydrophobicContact CD1-CE1 3.92Å; I483-F535 HydrophobicContact CD1-CZ 4.26Å; I483-F535 HydrophobicContact CG2-CB 3.73Å; I483-F535 HydrophobicContact CG2-CD1 3.9Å; I483-F535 HydrophobicContact CG2-CD2 4.3Å; I483-F535 HydrophobicContact CG2-CG 3.71Å
484L89Confident86.7Confident0 Ų036.4 Ų36.40%019%0.192CC..Hα-helixtrans-66.2-35.4-176.6-65.3175.8000111.9W182 I187 L191 L446 L480 D482 C487 S488 W537W182-L484 VanDerWaalsContact CH2-C 3.42Å; W182-L484 HydrophobicContact CH2-CB 3.82Å; W182-L484 WeakPolarHBondContact CH2-O 3.29Å; W182-L484 HydrophobicContact CZ3-CB 3.43Å; W182-L484 VanDerWaalsContact CZ3-CB 3.43Å; I187-L484 HydrophobicContact CB-CD1 4.41Å; I187-L484 HydrophobicContact CD1-CD1 4.35Å; I187-L484 HydrophobicContact CG1-CD1 4.08Å; I187-L484 HydrophobicContact CG2-CD1 3.62Å; L191-L484 HydrophobicContact CD1-CD2 3.97Å; L446-L484 HydrophobicContact CD1-CD1 4.04Å; L446-L484 HydrophobicContact CD1-CD2 3.7Å; L446-L484 HydrophobicContact CD2-CD1 4.49Å; L480-L484 WeakPolarHBondContact O-CB 3.38Å; L480-L484 WeakPolarHBondContact O-CG 3.39Å; L480-L484 PolarHBondContact O-N 2.89Å; D482-L484 PolarHBondContact O-N 3.26Å; L484-C487 WeakPolarHBondContact O-CB 3.22Å; L484-C487 PolarHBondContact O-N 2.94Å; L484-S488 WeakPolarHBondContact O-CB 3.31Å; L484-S488 PolarHBondContact O-N 3.5Å; L484-W537 HydrophobicContact CD2-CB 3.86Å; L484-W537 VanDerWaalsContact CD2-CD1 3.48Å; L484-W537 HydrophobicContact CD2-CD2 3.69Å; L484-W537 HydrophobicContact CD2-CE3 4.4Å; L484-W537 HydrophobicContact CD2-CG 3.4Å
485R85.7Confident86.9Confident55 Ų5538.5 Ų38.521%0.20820%0.2CC..Hα-helixtrans-62.9-48.5171.9-177-165.565.9-178.4-9.7110.5W182 S481 D482 I483 C487 S488 M489W182-R485 HydrophobicContact CD2-CB 3.93Å; W182-R485 HydrophobicContact CD2-CG 4.29Å; W182-R485 HydrophobicContact CE3-CB 4.1Å; W182-R485 HydrophobicContact CG-CB 4.4Å; W182-R485 HydrophobicContact CG-CG 4.4Å; W182-R485 HydrophobicContact CH2-CB 4.49Å; W182-R485 HydrophobicContact CZ2-CB 4.35Å; W182-R485 HydrophobicContact CZ3-CB 4.39Å; S481-R485 VanDerWaalsContact O-CB 3.27Å; S481-R485 WeakPolarHBondContact O-CB 3.47Å; S481-R485 PolarHBondContact O-N 3.47Å; D482-R485 PolarHBondContact O-N 3.38Å; I483-R485 VanDerWaalsContact C-N 3.31Å; I483-R485 PolarHBondContact O-N 3.45Å; R485-C487 VanDerWaalsContact C-N 3.33Å; R485-C487 PolarHBondContact O-N 2.85Å; R485-S488 WeakPolarHBondContact O-CA 3.02Å; R485-S488 WeakPolarHBondContact O-CB 2.94Å; R485-S488 PolarHBondContact O-N 3.44Å; R485-S488 PolarHBondContact O-OG 3.18Å; R485-M489 WeakPolarHBondContact O-CG 3.47Å; R485-M489 PolarHBondContact O-N 3.42Å
486E89.5Confident87.1Confident55 Ų5541.7 Ų41.726%0.25722%0.224SC..Hα-helixtrans-61.4-41.5177.7-61.1-50.7136.700111.6D482 I483 S488 M489 Y495D482-E486 WeakPolarHBondContact O-CG 3.35Å; D482-E486 PolarHBondContact O-N 3.2Å; I483-E486 PolarHBondContact O-N 3.34Å; E486-S488 VanDerWaalsContact C-N 3.27Å; E486-S488 PolarHBondContact O-N 2.88Å; E486-M489 WeakPolarHBondContact O-CB 3.46Å; E486-M489 PolarHBondContact O-N 3.21Å; E486-M489 VanDerWaalsContact O-N 3.16Å; E486-Y495 HydrophobicContact CB-CD1 3.97Å; E486-Y495 HydrophobicContact CB-CD2 3.41Å; E486-Y495 VanDerWaalsContact CB-CD2 3.41Å; E486-Y495 HydrophobicContact CB-CE1 4.11Å; E486-Y495 HydrophobicContact CB-CE2 3.56Å; E486-Y495 HydrophobicContact CB-CG 3.6Å; E486-Y495 HydrophobicContact CG-CD2 4.17Å; E486-Y495 HydrophobicContact CG-CE1 4.2Å; E486-Y495 HydrophobicContact CG-CE2 3.77Å
487C90Very high87.2Confident0 Ų045.1 Ų45.10%024%0.239CC..Hα-helixtrans-56.3-43169.9-69.50000111.1I483 L484 R485 M489 T490 K493 Y495 W537I483-C487 PolarHBondContact O-N 3.35Å; I483-C487 PolarHBondContact O-SG 3.08Å; I483-C487 VanDerWaalsContact O-SG 3.34Å; L484-C487 WeakPolarHBondContact O-CB 3.22Å; L484-C487 PolarHBondContact O-N 2.94Å; R485-C487 VanDerWaalsContact C-N 3.33Å; R485-C487 PolarHBondContact O-N 2.85Å; C487-M489 PolarHBondContact O-N 2.92Å; C487-M489 VanDerWaalsContact O-N 3.16Å; C487-T490 PolarHBondContact O-N 3.32Å; C487-T490 VanDerWaalsContact O-N 3.09Å; C487-T490 PolarHBondContact O-OG1 3.37Å; C487-T490 VanDerWaalsContact O-OG1 3.08Å; C487-K493 WeakPolarHBondContact CB-O 3.42Å; C487-K493 VanDerWaalsContact O-CA 3.31Å; C487-K493 WeakPolarHBondContact O-CA 3.48Å; C487-K493 PolarHBondContact SG-O 2.99Å; C487-Y495 VanDerWaalsContact SG-CB 3.58Å; C487-W537 HydrophobicContact CB-CB 3.89Å
488S87.8Confident87.4Confident32 Ų3247.9 Ų47.922%0.22425%0.253CS..Hα-helixtrans-63.8-22.7-178.181.80000113.8W182 L484 R485 E486 T490 K493W182-S488 WeakPolarHBondContact CZ2-OG 3.34Å; L484-S488 WeakPolarHBondContact O-CB 3.31Å; L484-S488 PolarHBondContact O-N 3.5Å; R485-S488 WeakPolarHBondContact O-CA 3.02Å; R485-S488 WeakPolarHBondContact O-CB 2.94Å; R485-S488 PolarHBondContact O-N 3.44Å; R485-S488 PolarHBondContact O-OG 3.18Å; E486-S488 VanDerWaalsContact C-N 3.27Å; E486-S488 PolarHBondContact O-N 2.88Å; S488-T490 PolarHBondContact O-N 3.02Å; S488-K493 PolarHBondContact O-NZ 2.76Å; S488-K493 VanDerWaalsContact O-NZ 3.09Å
489M86.6Confident87.4Confident141 Ų14148.3 Ų48.370%0.69525%0.254SS*.THydrogen-bonded Turntrans-70.9-14177.1-58.4-56.9-65.300113R485 E486 C487R485-M489 WeakPolarHBondContact O-CG 3.47Å; R485-M489 PolarHBondContact O-N 3.42Å; E486-M489 WeakPolarHBondContact O-CB 3.46Å; E486-M489 PolarHBondContact O-N 3.21Å; E486-M489 VanDerWaalsContact O-N 3.16Å; C487-M489 PolarHBondContact O-N 2.92Å; C487-M489 VanDerWaalsContact O-N 3.16Å
490T86.9Confident87.5Confident50 Ų5047.5 Ų47.531%0.30725%0.254SS..SBendtrans-110.9147.6176.165.50000111C487 S488 S492 K493 V494C487-T490 PolarHBondContact O-N 3.32Å; C487-T490 VanDerWaalsContact O-N 3.09Å; C487-T490 PolarHBondContact O-OG1 3.37Å; C487-T490 VanDerWaalsContact O-OG1 3.08Å; S488-T490 PolarHBondContact O-N 3.02Å; T490-S492 VanDerWaalsContact C-N 3.34Å; T490-K493 WeakPolarHBondContact O-CD 3.35Å; T490-K493 PolarHBondContact O-N 3.49Å; T490-K493 PolarHBondContact O-NZ 3.36Å; T490-K493 WeakPolarHBondContact OG1-CA 3.49Å; T490-K493 PolarHBondContact OG1-N 2.8Å; T490-V494 WeakPolarHBondContact CG2-O 3.01Å; T490-V494 PolarHBondContact OG1-N 2.7Å; T490-V494 PolarHBondContact OG1-O 2.82Å
491D85.2Confident87.4Confident162 Ų16247.5 Ų47.587%0.86625%0.253SS*.THydrogen-bonded Turntrans-69.1-35.3176.5-78.9-17.5000111.4K493D491-K493 PolarHBondContact O-N 3.25Å
492S87.6Confident87.2Confident50 Ų5049.1 Ų49.135%0.3526%0.258SS..THydrogen-bonded Turntrans-71.6-9.1174.258.60000114T490 V494T490-S492 VanDerWaalsContact C-N 3.34Å; S492-V494 PolarHBondContact O-N 3.42Å
493K90.4Very high86.8Confident58 Ų5847.8 Ų47.825%0.25225%0.252SS..  trans58.328.2-174.2-53.4-64.4168.4-144.40114.1C487 S488 T490 D491 Q536 W537C487-K493 WeakPolarHBondContact CB-O 3.42Å; C487-K493 VanDerWaalsContact O-CA 3.31Å; C487-K493 WeakPolarHBondContact O-CA 3.48Å; C487-K493 PolarHBondContact SG-O 2.99Å; S488-K493 PolarHBondContact O-NZ 2.76Å; S488-K493 VanDerWaalsContact O-NZ 3.09Å; T490-K493 WeakPolarHBondContact O-CD 3.35Å; T490-K493 PolarHBondContact O-N 3.49Å; T490-K493 PolarHBondContact O-NZ 3.36Å; T490-K493 WeakPolarHBondContact OG1-CA 3.49Å; T490-K493 PolarHBondContact OG1-N 2.8Å; D491-K493 PolarHBondContact O-N 3.25Å; K493-Q536 WeakPolarHBondContact O-CA 3.48Å; K493-W537 HydrophobicContact CB-CB 4.38Å; K493-W537 WeakPolarHBondContact CB-O 3.26Å; K493-W537 HydrophobicContact CD-CE3 4.48Å; K493-W537 PolarHBondContact O-N 2.83Å
494V92.1Very high86Confident21 Ų2148.1 Ų48.113%0.12725%0.254CS..EExtended strand (participates in β ladder)trans-99.9141.3178.7-179.20000110.7T490 S492 I534 F535 Q536T490-V494 WeakPolarHBondContact CG2-O 3.01Å; T490-V494 PolarHBondContact OG1-N 2.7Å; T490-V494 PolarHBondContact OG1-O 2.82Å; S492-V494 PolarHBondContact O-N 3.42Å; V494-I534 HydrophobicContact CG1-CG2 3.78Å; V494-F535 CarbonylContact C-O 3.59Å; V494-F535 WeakPolarHBondContact CA-O 3.2Å; V494-Q536 HydrophobicContact CG2-CB 4.07Å; V494-Q536 HydrophobicContact CG2-CG 3.71Å
495Y90.9Very high84.9Confident45 Ų4550.7 Ų50.718%0.17628%0.281CS..EExtended strand (participates in β ladder)trans-138.9138.8173.3176.3-122.1000109.9I483 E486 C487 E497 F535I483-Y495 HydrophobicContact CG2-CD1 4.39Å; E486-Y495 HydrophobicContact CB-CD1 3.97Å; E486-Y495 HydrophobicContact CB-CD2 3.41Å; E486-Y495 VanDerWaalsContact CB-CD2 3.41Å; E486-Y495 HydrophobicContact CB-CE1 4.11Å; E486-Y495 HydrophobicContact CB-CE2 3.56Å; E486-Y495 HydrophobicContact CB-CG 3.6Å; E486-Y495 HydrophobicContact CG-CD2 4.17Å; E486-Y495 HydrophobicContact CG-CE1 4.2Å; E486-Y495 HydrophobicContact CG-CE2 3.77Å; C487-Y495 VanDerWaalsContact SG-CB 3.58Å; Y495-E497 HydrophobicContact CE1-CB 3.76Å; Y495-E497 HydrophobicContact CE2-CB 4.38Å; Y495-E497 PolarHBondContact OH-OE2 2.81Å; Y495-F535 AromaticContact CD1-CD2 3.8Å; Y495-F535 HydrophobicContact CD1-CD2 3.8Å; Y495-F535 HydrophobicContact CD1-CE2 4.45Å; Y495-F535 HydrophobicContact CE1-CD2 4.46Å; Y495-F535 PolarHBondContact N-O 2.79Å; Y495-F535 PolarHBondContact O-N 3Å
496S90Very high83.9Confident75 Ų7556.9 Ų56.952%0.52430%0.304SS..EExtended strand (participates in β ladder)trans-134.3133.5175.2-178.40000109.4
497E86.8Confident82.8Confident79 Ų7954.4 Ų54.437%0.36929%0.293SS..EExtended strand (participates in β ladder)trans-149.1153.3178.5-173.8174.1-162.200111.2Y495 F499 S532 A533Y495-E497 HydrophobicContact CE1-CB 3.76Å; Y495-E497 HydrophobicContact CE2-CB 4.38Å; Y495-E497 PolarHBondContact OH-OE2 2.81Å; E497-F499 HydrophobicContact CB-CE1 4.3Å; E497-F499 HydrophobicContact CB-CE2 3.87Å; E497-F499 HydrophobicContact CB-CZ 3.68Å; E497-F499 HydrophobicContact CG-CD1 4.35Å; E497-F499 HydrophobicContact CG-CE1 3.87Å; E497-F499 HydrophobicContact CG-CE2 4.18Å; E497-F499 HydrophobicContact CG-CZ 3.78Å; E497-F499 WeakPolarHBondContact OE2-CE1 3.26Å; E497-F499 WeakPolarHBondContact OE2-CZ 3.46Å; E497-S532 WeakPolarHBondContact O-CA 3.47Å; E497-A533 PolarHBondContact N-O 2.67Å; E497-A533 PolarHBondContact O-N 3.46Å
498N86.2Confident81.7Confident67 Ų6757.6 Ų57.636%0.35831%0.307SS..EExtended strand (participates in β ladder)trans-106120.5173.1-17215.2000110.9D530 V531 S532N498-D530 VanDerWaalsContact OD1-CB 3.26Å; N498-D530 WeakPolarHBondContact OD1-CB 3.08Å; N498-V531 PolarHBondContact OD1-O 2.86Å; N498-S532 WeakPolarHBondContact CB-OG 3.18Å; N498-S532 PolarHBondContact OD1-OG 2.78Å
499F86.7Confident80.9Confident29 Ų2957.6 Ų57.613%0.12731%0.306CS..EExtended strand (participates in β ladder)trans-111140.9-179.1-53.5-84.1000111.8V476 L478 E497 D530 V531 F535V476-F499 HydrophobicContact CG2-CB 3.86Å; V476-F499 HydrophobicContact CG2-CG 4.3Å; L478-F499 HydrophobicContact CD1-CD2 4.01Å; L478-F499 HydrophobicContact CD1-CE1 4.13Å; L478-F499 HydrophobicContact CD1-CE2 3.61Å; L478-F499 HydrophobicContact CD1-CG 4.43Å; L478-F499 HydrophobicContact CD1-CZ 3.66Å; L478-F499 HydrophobicContact CD2-CD1 3.51Å; L478-F499 HydrophobicContact CD2-CD2 4.41Å; L478-F499 HydrophobicContact CD2-CE1 3.42Å; L478-F499 VanDerWaalsContact CD2-CE1 3.42Å; L478-F499 HydrophobicContact CD2-CE2 4.35Å; L478-F499 HydrophobicContact CD2-CG 4.01Å; L478-F499 HydrophobicContact CD2-CZ 3.87Å; L478-F499 HydrophobicContact CG-CE1 4.42Å; L478-F499 HydrophobicContact CG-CZ 4.41Å; E497-F499 HydrophobicContact CB-CE1 4.3Å; E497-F499 HydrophobicContact CB-CE2 3.87Å; E497-F499 HydrophobicContact CB-CZ 3.68Å; E497-F499 HydrophobicContact CG-CD1 4.35Å; E497-F499 HydrophobicContact CG-CE1 3.87Å; E497-F499 HydrophobicContact CG-CE2 4.18Å; E497-F499 HydrophobicContact CG-CZ 3.78Å; E497-F499 WeakPolarHBondContact OE2-CE1 3.26Å; E497-F499 WeakPolarHBondContact OE2-CZ 3.46Å; F499-D530 CarbonylContact O-C 3.5Å; F499-D530 WeakPolarHBondContact O-CA 3.36Å; F499-D530 WeakPolarHBondContact O-CB 3.35Å; F499-V531 HydrophobicContact CB-CG1 4.07Å; F499-V531 PolarHBondContact N-O 2.81Å; F499-V531 PolarHBondContact O-N 3.19Å; F499-F535 AromaticContact CE2-CE2 3.8Å; F499-F535 HydrophobicContact CE2-CE2 3.8Å; F499-F535 AromaticContact CE2-CZ 3.96Å; F499-F535 HydrophobicContact CE2-CZ 3.96Å; F499-F535 HydrophobicContact CZ-CE2 4.33Å
500S83.9Confident80.1Confident21 Ų2151 Ų5115%0.14727%0.274CS..EExtended strand (participates in β ladder)trans-79.6130.6171.2-67.20000111.7D530S500-D530 PolarHBondContact OG-OD1 3.06Å
501F85.4Confident79.4Confident0 Ų054.6 Ų54.60%029%0.288CS..PPolyproline II helixtrans-68144.1177.1-86.3-53.9000112.1C198 L201 L215 L457 C474 F475 V476 G529 D530 V531C198-F501 HydrophobicContact CB-CE2 3.99Å; L201-F501 HydrophobicContact CD2-CD2 4.14Å; L201-F501 HydrophobicContact CD2-CE2 4.14Å; L215-F501 HydrophobicContact CD2-CZ 4.34Å; L457-F501 HydrophobicContact CB-CZ 4.38Å; C474-F501 HydrophobicContact CB-CB 3.9Å; C474-F501 HydrophobicContact CB-CD1 4.37Å; C474-F501 HydrophobicContact CB-CG 4.14Å; C474-F501 VanDerWaalsContact SG-CG 3.57Å; F475-F501 VanDerWaalsContact C-CD1 3.5Å; V476-F501 HydrophobicContact CB-CD1 4.37Å; V476-F501 HydrophobicContact CG1-CE1 4.4Å; F501-G529 PolarHBondContact N-O 2.76Å; F501-D530 WeakPolarHBondContact CE2-O 2.98Å; F501-V531 HydrophobicContact CD1-CG1 4.13Å; F501-V531 HydrophobicContact CD2-CB 4.36Å; F501-V531 HydrophobicContact CE1-CB 3.98Å; F501-V531 HydrophobicContact CE1-CG1 3.73Å; F501-V531 HydrophobicContact CE2-CB 3.68Å; F501-V531 HydrophobicContact CE2-CG1 4.2Å; F501-V531 HydrophobicContact CZ-CB 3.48Å; F501-V531 VanDerWaalsContact CZ-CB 3.48Å; F501-V531 HydrophobicContact CZ-CG1 3.79Å; F501-V531 HydrophobicContact CZ-CG2 4.14Å
502K77.8Confident78.8Confident51 Ų5153.7 Ų53.722%0.22228%0.277CS..EExtended strand (participates in β ladder)trans-97.9145.8174-52.9-163.1-178.6-1790111.1M171 C474 F475M171-K502 HydrophobicContact CE-CD 4.11Å; M171-K502 HydrophobicContact CE-CG 4.3Å; M171-K502 HydrophobicContact SD-CD 3.7Å; M171-K502 WeakPolarHBondContact SD-CE 3.43Å; M171-K502 HydrophobicContact SD-CG 3.57Å; M171-K502 VanDerWaalsContact SD-CG 3.57Å; C474-K502 VanDerWaalsContact CA-O 3.28Å; C474-K502 WeakPolarHBondContact CA-O 3.45Å; C474-K502 WeakPolarHBondContact CB-O 3.37Å; F475-K502 HydrophobicContact CE1-CB 4.08Å; F475-K502 HydrophobicContact CE2-CB 4.37Å; F475-K502 HydrophobicContact CZ-CB 3.95Å; F475-K502 HydrophobicContact CZ-CD 4.5Å; F475-K502 PolarHBondContact N-O 3.07Å; F475-K502 WeakPolarHBondContact O-CA 3.27Å; F475-K502 WeakPolarHBondContact O-CB 3.47Å; F475-K502 PolarHBondContact O-N 2.95Å
503P76Confident78.2Confident8 Ų852.4 Ų52.45%0.05227%0.266CS..EExtended strand (participates in β ladder)trans-63143.8170.224.6-32.3000111.1F475 G505 A507 Y525 Y528F475-P503 VanDerWaalsContact CE1-O 3.3Å; F475-P503 WeakPolarHBondContact CE1-O 3.35Å; P503-G505 VanDerWaalsContact C-N 3.29Å; P503-G505 PolarHBondContact O-N 3.08Å; P503-A507 HydrophobicContact CG-CB 4.06Å; P503-Y525 HydrophobicContact CG-CD1 3.99Å; P503-Y525 HydrophobicContact CG-CE1 4Å; P503-Y528 HydrophobicContact CB-CD1 4.18Å; P503-Y528 HydrophobicContact CB-CD2 4.06Å; P503-Y528 HydrophobicContact CB-CE1 3.8Å; P503-Y528 HydrophobicContact CB-CE2 3.68Å; P503-Y528 HydrophobicContact CB-CG 4.3Å; P503-Y528 HydrophobicContact CG-CD2 4.27Å; P503-Y528 HydrophobicContact CG-CE2 3.99Å
504V71.1Confident77.3Confident11 Ų1153.9 Ų53.97%0.06727%0.27CS..SBendtrans-73.188.1168-169.90000108.1V226 R227 P472 L473 F475V226-V504 HydrophobicContact CB-CG1 4.45Å; R227-V504 HydrophobicContact CB-CG1 3.81Å; R227-V504 HydrophobicContact CG-CG1 3.69Å; R227-V504 PolarHBondContact NH2-O 3.13Å; P472-V504 HydrophobicContact CB-CG1 4.36Å; P472-V504 HydrophobicContact CB-CG2 3.89Å; P472-V504 HydrophobicContact CG-CG1 3.99Å; P472-V504 HydrophobicContact CG-CG2 4.34Å; L473-V504 WeakPolarHBondContact O-CG2 3.35Å; F475-V504 HydrophobicContact CD1-CG2 3.98Å
505G67.3Low76.4Confident55 Ų5557.6 Ų57.657%0.56730%0.297SS*.SBendtrans97.5-142.3-176.100000112.9P503 A507P503-G505 VanDerWaalsContact C-N 3.29Å; P503-G505 PolarHBondContact O-N 3.08Å; G505-A507 PolarHBondContact O-N 2.87Å
506R64.1Low75.4Confident185 Ų18556.9 Ų56.970%0.69830%0.296SS*.SBendtrans-73.5131.6-174-69.5-173.7-178172.71.3111.3H508R506-H508 PolarHBondContact O-N 2.87Å
507A66Low74.4Confident2 Ų255.5 Ų55.52%0.01729%0.286CS..  trans-58.2125.3171.300000110.5P503 G505 Y525 Y528P503-A507 HydrophobicContact CG-CB 4.06Å; G505-A507 PolarHBondContact O-N 2.87Å; A507-Y525 HydrophobicContact CB-CD1 4.01Å; A507-Y525 HydrophobicContact CB-CD2 3.83Å; A507-Y525 HydrophobicContact CB-CE1 3.8Å; A507-Y525 HydrophobicContact CB-CE2 3.56Å; A507-Y525 HydrophobicContact CB-CG 4.05Å; A507-Y528 HydrophobicContact CB-CE2 4.31Å
508H67Low73.5Confident67 Ų6760.5 Ų60.531%0.3131%0.31SS..  trans-114.7146.6173177.8-93000108.6R506 P510 R514 Y528R506-H508 PolarHBondContact O-N 2.87Å; H508-P510 VanDerWaalsContact O-CD 3.31Å; H508-P510 WeakPolarHBondContact O-CD 3.25Å; H508-R514 PolarHBondContact CE1-NH2 2.62Å; H508-R514 PolarHBondContact NE2-NH2 3.04Å; H508-Y528 PolarHBondContact N-OH 2.77Å; H508-Y528 PolarHBondContact O-OH 3.23Å; H508-Y528 VanDerWaalsContact O-OH 3.07Å
509V71.3Confident72.6Confident32 Ų3261 Ų6119%0.19431%0.31CS..  trans-80.1117.9178.6177.80000109L513 R514 F522V509-L513 HydrophobicContact CG1-CB 4.41Å; V509-R514 HydrophobicContact CG1-CG 4.05Å; V509-F522 HydrophobicContact CG1-CE1 4.14Å; V509-F522 HydrophobicContact CG1-CZ 3.9Å; V509-F522 HydrophobicContact CG2-CE1 4.07Å
510P69.2Low71.5Confident2 Ų264.8 Ų64.81%0.01333%0.328CS..  trans-47.4142.1177.2-3541.1000113.5N202 D205 H508 K512 L513 R514 C527N202-P510 WeakPolarHBondContact ND2-CB 3.46Å; N202-P510 VanDerWaalsContact ND2-CG 3.26Å; N202-P510 WeakPolarHBondContact ND2-CG 2.81Å; D205-P510 WeakPolarHBondContact OD2-CA 3.38Å; D205-P510 WeakPolarHBondContact OD2-CB 3.04Å; H508-P510 VanDerWaalsContact O-CD 3.31Å; H508-P510 WeakPolarHBondContact O-CD 3.25Å; P510-K512 PolarHBondContact O-N 3.07Å; P510-L513 HydrophobicContact CB-CB 4.22Å; P510-L513 HydrophobicContact CB-CD1 4.15Å; P510-L513 HydrophobicContact CB-CG 4.1Å; P510-L513 HydrophobicContact CG-CD1 4.06Å; P510-L513 CarbonylContact O-C 3.54Å; P510-L513 PolarHBondContact O-N 2.75Å; P510-R514 PolarHBondContact O-N 3.32Å; P510-C527 HydrophobicContact CG-CB 3.89Å
511M72.7Confident70.6Confident126 Ų12664.5 Ų64.562%0.62133%0.328SS*.G310 helixtrans-53.8-43.4-177.9-87.1-166.9167.500112.4D205 L513 R514D205-M511 VanDerWaalsContact OD1-CB 3.25Å; D205-M511 WeakPolarHBondContact OD1-CB 3.45Å; D205-M511 WeakPolarHBondContact OD1-CG 3.32Å; D205-M511 PolarHBondContact OD1-N 3.16Å; D205-M511 PolarHBondContact OD2-N 3Å; M511-L513 PolarHBondContact O-N 2.89Å; M511-R514 PolarHBondContact O-N 2.67Å
512K71.8Confident69.8Low143 Ų14365.3 Ų65.362%0.62233%0.332SS*.G310 helixtrans-61.2-25.8177.6-72.6179.7165.2177.60114C204 P510C204-K512 HydrophobicContact CB-CD 4.26Å; C204-K512 WeakPolarHBondContact SG-CE 3.21Å; C204-K512 PolarHBondContact SG-NZ 3.39Å; P510-K512 PolarHBondContact O-N 3.07Å
513L74.7Confident69.5Low24 Ų2464 Ų6413%0.12633%0.327CS..G310 helixtrans-1054.9-174.2-57-179.2000113.1P108 V509 P510 M511 S515 L516 S517 F522 C527P108-L513 HydrophobicContact CB-CD2 3.88Å; P108-L513 WeakPolarHBondContact O-CD2 3.28Å; V509-L513 HydrophobicContact CG1-CB 4.41Å; P510-L513 HydrophobicContact CB-CB 4.22Å; P510-L513 HydrophobicContact CB-CD1 4.15Å; P510-L513 HydrophobicContact CB-CG 4.1Å; P510-L513 HydrophobicContact CG-CD1 4.06Å; P510-L513 CarbonylContact O-C 3.54Å; P510-L513 PolarHBondContact O-N 2.75Å; M511-L513 PolarHBondContact O-N 2.89Å; L513-S515 PolarHBondContact O-N 3.5Å; L513-L516 HydrophobicContact CD2-CD1 3.84Å; L513-L516 CarbonylContact O-C 3.48Å; L513-L516 WeakPolarHBondContact O-CA 3.39Å; L513-L516 WeakPolarHBondContact O-CB 3.46Å; L513-L516 PolarHBondContact O-N 3.09Å; L513-S517 PolarHBondContact O-N 3.16Å; L513-F522 HydrophobicContact CB-CE2 3.92Å; L513-F522 HydrophobicContact CB-CZ 4.12Å; L513-F522 HydrophobicContact CD1-CE2 4.14Å; L513-F522 HydrophobicContact CD1-CZ 4.48Å; L513-C527 HydrophobicContact CD1-CB 4.17Å
514R72.1Confident69.3Low89 Ų8964.3 Ų64.334%0.33633%0.329SS..THydrogen-bonded Turntrans-61.6-43.3-177-77.8-162.3-178.5-178.812.5114.1H508 V509 P510 M511 L516 S517H508-R514 PolarHBondContact CE1-NH2 2.62Å; H508-R514 PolarHBondContact NE2-NH2 3.04Å; V509-R514 HydrophobicContact CG1-CG 4.05Å; P510-R514 PolarHBondContact O-N 3.32Å; M511-R514 PolarHBondContact O-N 2.67Å; R514-L516 PolarHBondContact O-N 3.15Å; R514-S517 WeakPolarHBondContact O-CB 3.28Å; R514-S517 PolarHBondContact O-N 3.22Å; R514-S517 PolarHBondContact O-OG 3.16Å
515S72.4Confident69.4Low98 Ų9866 Ų6669%0.68534%0.335SS*.G310 helixtrans-61-30.5173.953.20000111.4L513L513-S515 PolarHBondContact O-N 3.5Å
516L70.4Confident69.9Low30 Ų3064 Ų6416%0.15731%0.311CS..G310 helixtrans-84.7-14.5-177.5-61.5174.2000114.1P108 F109 L513 R514 Q518 H519P108-L516 HydrophobicContact CB-CD1 3.69Å; P108-L516 HydrophobicContact CG-CD1 3.37Å; F109-L516 HydrophobicContact CD1-CB 4.42Å; F109-L516 HydrophobicContact CD1-CD1 4.36Å; F109-L516 HydrophobicContact CE1-CB 4.26Å; L513-L516 HydrophobicContact CD2-CD1 3.84Å; L513-L516 CarbonylContact O-C 3.48Å; L513-L516 WeakPolarHBondContact O-CA 3.39Å; L513-L516 WeakPolarHBondContact O-CB 3.46Å; L513-L516 PolarHBondContact O-N 3.09Å; R514-L516 PolarHBondContact O-N 3.15Å; L516-Q518 PolarHBondContact O-N 3.35Å; L516-H519 WeakPolarHBondContact O-CB 3.13Å; L516-H519 PolarHBondContact O-CD2 3.36Å; L516-H519 PolarHBondContact O-N 3.18Å
517S69.6Low70.4Confident47 Ų4755.8 Ų55.833%0.32928%0.282SS..G310 helixtrans-61.7-18-175.266.10000115.4L513 R514L513-S517 PolarHBondContact O-N 3.16Å; R514-S517 WeakPolarHBondContact O-CB 3.28Å; R514-S517 PolarHBondContact O-N 3.22Å; R514-S517 PolarHBondContact O-OG 3.16Å
518Q68.3Low71.1Confident183 Ų18357.3 Ų57.386%0.85529%0.287SS*.G310 helixtrans-88-8.9177.5-59.7-174.69.300113.1L516L516-Q518 PolarHBondContact O-N 3.35Å
519H67.2Low72Confident78 Ų7854.2 Ų54.236%0.36127%0.273SS..SBendtrans-70.4145.2179.7-76-93.5000111.6F109 R162 L516 G521 F522F109-H519 HydrophobicContact CE1-CB 4.42Å; F109-H519 HydrophobicContact CZ-CB 3.9Å; R162-H519 PolarHBondContact NH1-CE1 3.45Å; R162-H519 VanDerWaalsContact NH1-CE1 3.3Å; R162-H519 PolarHBondContact NH1-ND1 3Å; L516-H519 WeakPolarHBondContact O-CB 3.13Å; L516-H519 PolarHBondContact O-CD2 3.36Å; L516-H519 PolarHBondContact O-N 3.18Å; H519-G521 PolarHBondContact O-N 2.83Å; H519-F522 WeakPolarHBondContact O-CB 3.46Å; H519-F522 PolarHBondContact O-N 3.36Å
520Q64.2Low72.7Confident108 Ų10852.7 Ų52.751%0.50526%0.264SS..THydrogen-bonded Turntrans-59.1136.1171-174.7174.6-1.100109.9F522Q520-F522 VanDerWaalsContact C-N 3.31Å; Q520-F522 PolarHBondContact O-N 2.47Å
521G63.1Low73.8Confident15 Ų1552.6 Ų52.616%0.15526%0.264CS..THydrogen-bonded Turntrans85.1-8.8-178.400000115.3H519 D523H519-G521 PolarHBondContact O-N 2.83Å; G521-D523 PolarHBondContact O-N 3.39Å
522F69.9Low74.7Confident18 Ų1848.2 Ų48.28%0.07925%0.245CC..  trans-64.6125.4175.7-175-89.7000111F109 V509 L513 H519 Q520F109-F522 HydrophobicContact CB-CD2 4.16Å; F109-F522 HydrophobicContact CB-CE2 4.33Å; F109-F522 AromaticContact CD1-CD2 3.96Å; F109-F522 HydrophobicContact CD1-CD2 3.96Å; F109-F522 HydrophobicContact CD2-CB 4.48Å; F109-F522 HydrophobicContact CD2-CD2 4.19Å; F109-F522 HydrophobicContact CE1-CD2 4.41Å; F109-F522 HydrophobicContact CE2-CB 4.33Å; F109-F522 AromaticContact CG-CD2 3.85Å; F109-F522 HydrophobicContact CG-CD2 3.85Å; F109-F522 HydrophobicContact CG-CE2 4.45Å; V509-F522 HydrophobicContact CG1-CE1 4.14Å; V509-F522 HydrophobicContact CG1-CZ 3.9Å; V509-F522 HydrophobicContact CG2-CE1 4.07Å; L513-F522 HydrophobicContact CB-CE2 3.92Å; L513-F522 HydrophobicContact CB-CZ 4.12Å; L513-F522 HydrophobicContact CD1-CE2 4.14Å; L513-F522 HydrophobicContact CD1-CZ 4.48Å; H519-F522 WeakPolarHBondContact O-CB 3.46Å; H519-F522 PolarHBondContact O-N 3.36Å; Q520-F522 VanDerWaalsContact C-N 3.31Å; Q520-F522 PolarHBondContact O-N 2.47Å
523D71.1Confident75.7Confident24 Ų2441.5 Ų41.513%0.12822%0.216CC..  trans-129.5114.9174.6-169.7-18.7000109.5N169 Y172 G521 Y525 L526 C527N169-D523 PolarHBondContact ND2-OD2 3.4Å; Y172-D523 VanDerWaalsContact CE2-OD2 3.3Å; Y172-D523 WeakPolarHBondContact CE2-OD2 3.3Å; Y172-D523 PolarHBondContact OH-OD2 3.22Å; G521-D523 PolarHBondContact O-N 3.39Å; D523-Y525 PolarHBondContact O-N 3.07Å; D523-Y525 WeakPolarHBondContact OD1-CB 3.4Å; D523-Y525 PolarHBondContact OD1-N 3.39Å; D523-L526 HydrophobicContact CB-CD1 4.15Å; D523-L526 HydrophobicContact CB-CG 4.25Å; D523-L526 PolarHBondContact O-N 3.01Å; D523-C527 PolarHBondContact O-SG 3.3Å; D523-C527 VanDerWaalsContact O-SG 3.4Å
524S71.6Confident76.6Confident13 Ų1342.2 Ų42.29%0.09122%0.22CC..G310 helixtrans-62.7-25.3179.551.30000113.1L526 C527 Y528S524-L526 PolarHBondContact O-N 2.92Å; S524-C527 WeakPolarHBondContact O-CB 3.41Å; S524-C527 PolarHBondContact O-N 2.98Å; S524-Y528 WeakPolarHBondContact O-CD2 3.45Å; S524-Y528 VanDerWaalsContact O-CE2 3.22Å; S524-Y528 WeakPolarHBondContact O-CE2 3.34Å
525Y74.3Confident77.7Confident47 Ų4738 Ų3818%0.18420%0.204CC..G310 helixtrans-72-18.1179.6-74.4-92.8000112.9M171 P503 A507 D523 C527M171-Y525 HydrophobicContact CE-CD1 3.51Å; M171-Y525 HydrophobicContact CE-CE1 4.1Å; M171-Y525 HydrophobicContact CE-CG 4.21Å; P503-Y525 HydrophobicContact CG-CD1 3.99Å; P503-Y525 HydrophobicContact CG-CE1 4Å; A507-Y525 HydrophobicContact CB-CD1 4.01Å; A507-Y525 HydrophobicContact CB-CD2 3.83Å; A507-Y525 HydrophobicContact CB-CE1 3.8Å; A507-Y525 HydrophobicContact CB-CE2 3.56Å; A507-Y525 HydrophobicContact CB-CG 4.05Å; D523-Y525 PolarHBondContact O-N 3.07Å; D523-Y525 WeakPolarHBondContact OD1-CB 3.4Å; D523-Y525 PolarHBondContact OD1-N 3.39Å; Y525-C527 VanDerWaalsContact C-N 3.34Å
526L76Confident78.7Confident13 Ų1334.3 Ų34.37%0.06818%0.176CC..G310 helixtrans-90.32.4177.4-65.3179000113.8P165 N169 R200 D523 S524P165-L526 HydrophobicContact CG-CD1 4.47Å; N169-L526 HydrophobicContact CB-CD1 4.47Å; N169-L526 WeakPolarHBondContact OD1-CD2 3.46Å; R200-L526 PolarHBondContact NH1-O 2.84Å; R200-L526 PolarHBondContact NH2-O 2.85Å; D523-L526 HydrophobicContact CB-CD1 4.15Å; D523-L526 HydrophobicContact CB-CG 4.25Å; D523-L526 PolarHBondContact O-N 3.01Å; S524-L526 PolarHBondContact O-N 2.92Å
527C76.4Confident79.8Confident12 Ų1234.3 Ų34.38%0.08117%0.174CC..SBendtrans-98.15.7-172.7-60.40000114.4P510 L513 D523 S524 Y525P510-C527 HydrophobicContact CG-CB 3.89Å; L513-C527 HydrophobicContact CD1-CB 4.17Å; D523-C527 PolarHBondContact O-SG 3.3Å; D523-C527 VanDerWaalsContact O-SG 3.4Å; S524-C527 WeakPolarHBondContact O-CB 3.41Å; S524-C527 PolarHBondContact O-N 2.98Å; Y525-C527 VanDerWaalsContact C-N 3.34Å
528Y79.8Confident80.9Confident35 Ų3533.9 Ų33.914%0.13717%0.165CC..SBendtrans-98.23.8-176.3-71.6-84.4000114.1P503 A507 H508 S524P503-Y528 HydrophobicContact CB-CD1 4.18Å; P503-Y528 HydrophobicContact CB-CD2 4.06Å; P503-Y528 HydrophobicContact CB-CE1 3.8Å; P503-Y528 HydrophobicContact CB-CE2 3.68Å; P503-Y528 HydrophobicContact CB-CG 4.3Å; P503-Y528 HydrophobicContact CG-CD2 4.27Å; P503-Y528 HydrophobicContact CG-CE2 3.99Å; A507-Y528 HydrophobicContact CB-CE2 4.31Å; H508-Y528 PolarHBondContact N-OH 2.77Å; H508-Y528 PolarHBondContact O-OH 3.23Å; H508-Y528 VanDerWaalsContact O-OH 3.07Å; S524-Y528 WeakPolarHBondContact O-CD2 3.45Å; S524-Y528 VanDerWaalsContact O-CE2 3.22Å; S524-Y528 WeakPolarHBondContact O-CE2 3.34Å
529G86.1Confident81.8Confident1 Ų127.4 Ų27.41%0.0114%0.139CC..  trans93.5-176.4-179.100000113.6T199 R200 F501T199-G529 CarbonylContact O-C 3.59Å; T199-G529 WeakPolarHBondContact O-CA 3.21Å; R200-G529 WeakPolarHBondContact O-CA 3.42Å; F501-G529 PolarHBondContact N-O 2.76Å
530D86.5Confident82.7Confident1 Ų129.3 Ų29.31%0.00516%0.161CC..EExtended strand (participates in β ladder)trans-129.9164.8172.4-45.7-69.8000110.4R106 C198 T199 R200 N498 F499 S500 F501R106-D530 IonicContact CZ-OD1 3.31Å; R106-D530 IonicContact CZ-OD2 2.64Å; R106-D530 IonicContact NH1-OD1 3.78Å; R106-D530 IonicContact NH1-OD2 2.65Å; R106-D530 PolarHBondContact NH1-OD2 2.8Å; R106-D530 VanDerWaalsContact NH2-CG 3.26Å; R106-D530 IonicContact NH2-OD1 3.66Å; R106-D530 PolarHBondContact NH2-OD1 2.89Å; R106-D530 IonicContact NH2-OD2 2.9Å; R106-D530 PolarHBondContact NH2-OD2 3.22Å; C198-D530 CarbonylContact C-O 3.58Å; C198-D530 VanDerWaalsContact CA-O 3.23Å; C198-D530 WeakPolarHBondContact CA-O 3.39Å; T199-D530 PolarHBondContact N-O 3.22Å; T199-D530 PolarHBondContact O-N 3.27Å; R200-D530 IonicContact CZ-OD1 2.74Å; R200-D530 IonicContact CZ-OD2 3.99Å; R200-D530 IonicContact NE-OD2 3.25Å; R200-D530 PolarHBondContact NE-OD2 3.25Å; R200-D530 IonicContact NH2-OD1 3.95Å; R200-D530 PolarHBondContact NH2-OD1 3.36Å; R200-D530 IonicContact NH2-OD2 3.02Å; R200-D530 PolarHBondContact NH2-OD2 3.02Å; N498-D530 VanDerWaalsContact OD1-CB 3.26Å; N498-D530 WeakPolarHBondContact OD1-CB 3.08Å; F499-D530 CarbonylContact O-C 3.5Å; F499-D530 WeakPolarHBondContact O-CA 3.36Å; F499-D530 WeakPolarHBondContact O-CB 3.35Å; S500-D530 PolarHBondContact OG-OD1 3.06Å; F501-D530 WeakPolarHBondContact CE2-O 2.98Å
531V90.8Very high83.7Confident0 Ų026.1 Ų26.10%015%0.151CC..EExtended strand (participates in β ladder)trans-130.7120.7171.254.80000109.6V196 R197 I455 V476 N498 F499 F501V196-V531 HydrophobicContact CG1-CG2 3.6Å; R197-V531 CarbonylContact O-C 3.55Å; R197-V531 WeakPolarHBondContact O-CA 3.19Å; I455-V531 HydrophobicContact CG2-CG2 4.48Å; V476-V531 HydrophobicContact CB-CG1 4.3Å; V476-V531 HydrophobicContact CG1-CG1 3.56Å; N498-V531 PolarHBondContact OD1-O 2.86Å; F499-V531 HydrophobicContact CB-CG1 4.07Å; F499-V531 PolarHBondContact N-O 2.81Å; F499-V531 PolarHBondContact O-N 3.19Å; F501-V531 HydrophobicContact CD1-CG1 4.13Å; F501-V531 HydrophobicContact CD2-CB 4.36Å; F501-V531 HydrophobicContact CE1-CB 3.98Å; F501-V531 HydrophobicContact CE1-CG1 3.73Å; F501-V531 HydrophobicContact CE2-CB 3.68Å; F501-V531 HydrophobicContact CE2-CG1 4.2Å; F501-V531 HydrophobicContact CZ-CB 3.48Å; F501-V531 VanDerWaalsContact CZ-CB 3.48Å; F501-V531 HydrophobicContact CZ-CG1 3.79Å; F501-V531 HydrophobicContact CZ-CG2 4.14Å
532S91.4Very high84.8Confident34 Ų3428.9 Ų28.924%0.23817%0.165CC..EExtended strand (participates in β ladder)trans-98136.7167.8-56.50000108.5V196 R197 E497 N498V196-S532 CarbonylContact C-O 3.59Å; V196-S532 VanDerWaalsContact CA-O 3.31Å; V196-S532 WeakPolarHBondContact CA-O 3.13Å; R197-S532 PolarHBondContact N-O 2.75Å; R197-S532 PolarHBondContact O-N 2.68Å; E497-S532 WeakPolarHBondContact O-CA 3.47Å; N498-S532 WeakPolarHBondContact CB-OG 3.18Å; N498-S532 PolarHBondContact OD1-OG 2.78Å
533A92.9Very high85.6Confident1 Ų129.3 Ų29.31%0.00817%0.17CC..EExtended strand (participates in β ladder)trans-148.2142.8179.300000110.2I193 V196 E497 F535I193-A533 HydrophobicContact CG2-CB 3.97Å; V196-A533 HydrophobicContact CG1-CB 4.41Å; V196-A533 HydrophobicContact CG2-CB 4.09Å; E497-A533 PolarHBondContact N-O 2.67Å; E497-A533 PolarHBondContact O-N 3.46Å; A533-F535 HydrophobicContact CB-CE1 4.36Å; A533-F535 HydrophobicContact CB-CE2 3.88Å; A533-F535 HydrophobicContact CB-CZ 3.71Å; A533-F535 WeakPolarHBondContact O-CE2 3.5Å
534I94.2Very high86.3Confident39 Ų3935.4 Ų35.420%0.220%0.198CC..EExtended strand (participates in β ladder)trans-98.3128.4171.6-56.4177000107.8I193 T194 V494I193-I534 CarbonylContact C-O 3.55Å; I193-I534 VanDerWaalsContact CA-O 3.29Å; I193-I534 WeakPolarHBondContact CA-O 3.01Å; T194-I534 PolarHBondContact N-O 2.88Å; T194-I534 PolarHBondContact O-N 2.7Å; V494-I534 HydrophobicContact CG1-CG2 3.78Å
535F95.1Very high87Confident0 Ų039 Ų390%022%0.216CC..EExtended strand (participates in β ladder)trans-112.1133.9178.7-55.4-85.7000108.9L191 T192 I193 L453 I455 L478 I483 V494 Y495 F499 A533L191-F535 HydrophobicContact CD1-CB 4.27Å; L191-F535 HydrophobicContact CD2-CD1 4.22Å; T192-F535 WeakPolarHBondContact O-CA 3.47Å; I193-F535 HydrophobicContact CD1-CD1 4.44Å; I193-F535 HydrophobicContact CD1-CE1 4.19Å; I193-F535 HydrophobicContact CG1-CD1 3.99Å; I193-F535 HydrophobicContact CG1-CE1 4.18Å; I193-F535 HydrophobicContact CG2-CD1 4.36Å; I193-F535 HydrophobicContact CG2-CE1 4.17Å; L453-F535 HydrophobicContact CD2-CE1 3.86Å; I455-F535 HydrophobicContact CD1-CZ 4.46Å; L478-F535 HydrophobicContact CD1-CZ 4.01Å; I483-F535 HydrophobicContact CD1-CD1 4.18Å; I483-F535 HydrophobicContact CD1-CE1 3.92Å; I483-F535 HydrophobicContact CD1-CZ 4.26Å; I483-F535 HydrophobicContact CG2-CB 3.73Å; I483-F535 HydrophobicContact CG2-CD1 3.9Å; I483-F535 HydrophobicContact CG2-CD2 4.3Å; I483-F535 HydrophobicContact CG2-CG 3.71Å; V494-F535 CarbonylContact C-O 3.59Å; V494-F535 WeakPolarHBondContact CA-O 3.2Å; Y495-F535 AromaticContact CD1-CD2 3.8Å; Y495-F535 HydrophobicContact CD1-CD2 3.8Å; Y495-F535 HydrophobicContact CD1-CE2 4.45Å; Y495-F535 HydrophobicContact CE1-CD2 4.46Å; Y495-F535 PolarHBondContact N-O 2.79Å; Y495-F535 PolarHBondContact O-N 3Å; F499-F535 AromaticContact CE2-CE2 3.8Å; F499-F535 HydrophobicContact CE2-CE2 3.8Å; F499-F535 AromaticContact CE2-CZ 3.96Å; F499-F535 HydrophobicContact CE2-CZ 3.96Å; F499-F535 HydrophobicContact CZ-CE2 4.33Å; A533-F535 HydrophobicContact CB-CE1 4.36Å; A533-F535 HydrophobicContact CB-CE2 3.88Å; A533-F535 HydrophobicContact CB-CZ 3.71Å; A533-F535 WeakPolarHBondContact O-CE2 3.5Å
536Q94.9Very high87.6Confident22 Ų2236.9 Ų36.910%0.10321%0.207CC..EExtended strand (participates in β ladder)trans-134.8129.8171.9-175.9-178.816.800110.3T192 K493 V494 Y538T192-Q536 PolarHBondContact N-O 3.24Å; T192-Q536 PolarHBondContact O-N 3.42Å; T192-Q536 WeakPolarHBondContact OG1-CB 3.34Å; T192-Q536 PolarHBondContact OG1-O 2.9Å; K493-Q536 WeakPolarHBondContact O-CA 3.48Å; V494-Q536 HydrophobicContact CG2-CB 4.07Å; V494-Q536 HydrophobicContact CG2-CG 3.71Å; Q536-Y538 HydrophobicContact CB-CE2 4.05Å; Q536-Y538 VanDerWaalsContact CD-CZ 3.46Å; Q536-Y538 HydrophobicContact CG-CD2 4.36Å; Q536-Y538 HydrophobicContact CG-CE2 3.6Å; Q536-Y538 PolarHBondContact NE2-OH 3.01Å; Q536-Y538 VanDerWaalsContact NE2-OH 3.15Å; Q536-Y538 PolarHBondContact OE1-OH 3Å
537W93.3Very high88.1Confident29 Ų2939.3 Ų39.311%0.1122%0.218CC..EExtended strand (participates in β ladder)trans-103.7127-173.8178.936.2000111.9W182 S188 L191 L446 L484 C487 K493 P539W182-W537 AromaticContact CH2-CH2 3.86Å; W182-W537 HydrophobicContact CH2-CH2 3.86Å; W182-W537 AromaticContact CH2-CZ3 3.7Å; W182-W537 HydrophobicContact CH2-CZ3 3.7Å; W182-W537 HydrophobicContact CZ2-CZ3 4.36Å; S188-W537 PolarHBondContact O-NE1 2.9Å; S188-W537 VanDerWaalsContact O-NE1 3.09Å; L191-W537 HydrophobicContact CD1-CB 4.22Å; L446-W537 VanDerWaalsContact CD1-CD1 3.46Å; L484-W537 HydrophobicContact CD2-CB 3.86Å; L484-W537 VanDerWaalsContact CD2-CD1 3.48Å; L484-W537 HydrophobicContact CD2-CD2 3.69Å; L484-W537 HydrophobicContact CD2-CE3 4.4Å; L484-W537 HydrophobicContact CD2-CG 3.4Å; C487-W537 HydrophobicContact CB-CB 3.89Å; K493-W537 HydrophobicContact CB-CB 4.38Å; K493-W537 WeakPolarHBondContact CB-O 3.26Å; K493-W537 HydrophobicContact CD-CE3 4.48Å; K493-W537 PolarHBondContact O-N 2.83Å; W537-P539 HydrophobicContact CD2-CB 4.4Å; W537-P539 HydrophobicContact CH2-CB 4.24Å; W537-P539 HydrophobicContact CZ2-CB 3.7Å; W537-P539 WeakPolarHBondContact O-CD 3.11Å
538Y92Very high88.5Confident38 Ų3847 Ų4715%0.14925%0.246CC..EExtended strand (participates in β ladder)trans-114.390.2176.7-63.3-95.9000108.8G189 C190 T192 Q536 S540 L546G189-Y538 CarbonylContact C-O 3.46Å; G189-Y538 VanDerWaalsContact CA-O 3.26Å; G189-Y538 WeakPolarHBondContact CA-O 3.36Å; C190-Y538 PolarHBondContact N-O 3.26Å; C190-Y538 PolarHBondContact O-N 3.19Å; T192-Y538 HydrophobicContact CG2-CD2 4.24Å; T192-Y538 HydrophobicContact CG2-CE2 3.83Å; T192-Y538 WeakPolarHBondContact OG1-CE2 3.24Å; Q536-Y538 HydrophobicContact CB-CE2 4.05Å; Q536-Y538 VanDerWaalsContact CD-CZ 3.46Å; Q536-Y538 HydrophobicContact CG-CD2 4.36Å; Q536-Y538 HydrophobicContact CG-CE2 3.6Å; Q536-Y538 PolarHBondContact NE2-OH 3.01Å; Q536-Y538 VanDerWaalsContact NE2-OH 3.15Å; Q536-Y538 PolarHBondContact OE1-OH 3Å; Y538-S540 VanDerWaalsContact C-N 3.33Å; Y538-S540 PolarHBondContact O-N 3.32Å; Y538-L546 HydrophobicContact CD1-CD1 3.86Å; Y538-L546 HydrophobicContact CD1-CD2 4.44Å; Y538-L546 HydrophobicContact CD2-CD1 4.14Å; Y538-L546 HydrophobicContact CD2-CD2 3.52Å; Y538-L546 HydrophobicContact CD2-CG 4.5Å; Y538-L546 HydrophobicContact CE1-CD1 3.67Å; Y538-L546 HydrophobicContact CE2-CD1 4Å; Y538-L546 HydrophobicContact CE2-CD2 3.93Å; Y538-L546 HydrophobicContact CG-CD1 4.07Å; Y538-L546 HydrophobicContact CG-CD2 3.8Å
539P87Confident88.5Confident48 Ų4850.7 Ų50.731%0.31226%0.264SS..SBendtrans-66-31.8-171.122.6-33.1000114.3S188 G189 W537S188-P539 CarbonylContact C-O 3.52Å; S188-P539 PolarHBondContact OG-O 2.99Å; G189-P539 WeakPolarHBondContact CA-O 3.41Å; G189-P539 PolarHBondContact N-O 3.14Å; W537-P539 HydrophobicContact CD2-CB 4.4Å; W537-P539 HydrophobicContact CH2-CB 4.24Å; W537-P539 HydrophobicContact CZ2-CB 3.7Å; W537-P539 WeakPolarHBondContact O-CD 3.11Å
540S85.8Confident88.3Confident117 Ų11752.6 Ų52.682%0.81827%0.274SS*.SBendtrans-105.9-12.1-173.7-55.30000113.9Y538Y538-S540 VanDerWaalsContact C-N 3.33Å; Y538-S540 PolarHBondContact O-N 3.32Å
541S85Confident87.6Confident42 Ų4260.7 Ų60.729%0.29431%0.305SS..  trans-83.2144-175.4-50.70000111.7
542T87.6Confident86.2Confident72 Ų7262 Ų6244%0.44232%0.317SS..  trans-81.3154.1165.882.50000109.8C190 E544 D545 L546C190-T542 VanDerWaalsContact SG-C 3.56Å; T542-E544 VanDerWaalsContact C-N 3.29Å; T542-E544 PolarHBondContact O-N 3.45Å; T542-D545 PolarHBondContact O-N 3.34Å; T542-D545 PolarHBondContact OG1-N 2.88Å; T542-D545 PolarHBondContact OG1-OD2 2.82Å; T542-L546 WeakPolarHBondContact O-CB 3.31Å; T542-L546 PolarHBondContact O-N 3.21Å; T542-L546 VanDerWaalsContact O-N 3.1Å
543C85.6Confident84.3Confident28 Ų2863 Ų6319%0.18932%0.32CS..Hα-helixtrans-73.2-26.6-175.6-640000111.7C190 V443 P445 E547C190-C543 HydrophobicContact CB-CB 4.33Å; C190-C543 WeakPolarHBondContact CB-SG 3.43Å; C190-C543 WeakPolarHBondContact SG-CA 3.43Å; C190-C543 WeakPolarHBondContact SG-CB 3.3Å; C190-C543 PolarHBondContact SG-N 3.47Å; C190-C543 CovalentContact SG-SG 2.06Å; C190-C543 PolarHBondContact SG-SG 3.33Å; V443-C543 HydrophobicContact CG1-CB 3.8Å; P445-C543 WeakPolarHBondContact CA-SG 3.47Å; C543-E547 WeakPolarHBondContact O-CB 3.37Å; C543-E547 VanDerWaalsContact O-CG 3.3Å; C543-E547 WeakPolarHBondContact O-CG 3.44Å; C543-E547 PolarHBondContact O-N 2.79Å
544E86.4Confident82.2Confident152 Ų15269.5 Ų69.571%0.7135%0.345SS*.Hα-helixtrans-68.4-42175.5-64.4-177.7-177.400111.6T542 R548T542-E544 VanDerWaalsContact C-N 3.29Å; T542-E544 PolarHBondContact O-N 3.45Å; E544-R548 WeakPolarHBondContact O-CB 3.46Å; E544-R548 PolarHBondContact O-N 2.89Å; E544-R548 VanDerWaalsContact O-N 3.1Å
545D86.8Confident79.5Confident89 Ų8974.1 Ų74.148%0.47637%0.365SS..Hα-helixtrans-66-44.4176.8-61.9-37.6000110.6T542 R548 E549T542-D545 PolarHBondContact O-N 3.34Å; T542-D545 PolarHBondContact OG1-N 2.88Å; T542-D545 PolarHBondContact OG1-OD2 2.82Å; D545-R548 WeakPolarHBondContact O-CB 3.41Å; D545-R548 PolarHBondContact O-N 3.33Å; D545-E549 PolarHBondContact O-N 3.49Å
546L86.8Confident76.5Confident1 Ų182.6 Ų82.61%0.00540%0.402CS..Hα-helixtrans-66.7-41.9179.7-172.261.6000112.4C190 T192 V443 Y538 T542 R548 E549 L550C190-L546 HydrophobicContact CB-CD2 3.97Å; T192-L546 HydrophobicContact CG2-CD2 3.57Å; T192-L546 HydrophobicContact CG2-CG 4.23Å; V443-L546 HydrophobicContact CG1-CD2 4.17Å; Y538-L546 HydrophobicContact CD1-CD1 3.86Å; Y538-L546 HydrophobicContact CD1-CD2 4.44Å; Y538-L546 HydrophobicContact CD2-CD1 4.14Å; Y538-L546 HydrophobicContact CD2-CD2 3.52Å; Y538-L546 HydrophobicContact CD2-CG 4.5Å; Y538-L546 HydrophobicContact CE1-CD1 3.67Å; Y538-L546 HydrophobicContact CE2-CD1 4Å; Y538-L546 HydrophobicContact CE2-CD2 3.93Å; Y538-L546 HydrophobicContact CG-CD1 4.07Å; Y538-L546 HydrophobicContact CG-CD2 3.8Å; T542-L546 WeakPolarHBondContact O-CB 3.31Å; T542-L546 PolarHBondContact O-N 3.21Å; T542-L546 VanDerWaalsContact O-N 3.1Å; L546-R548 PolarHBondContact O-N 2.7Å; L546-E549 PolarHBondContact O-N 3.41Å; L546-L550 HydrophobicContact CD1-CD1 4.46Å; L546-L550 HydrophobicContact CG-CD1 4.1Å; L546-L550 WeakPolarHBondContact O-CB 3.48Å; L546-L550 VanDerWaalsContact O-CG 3.25Å; L546-L550 WeakPolarHBondContact O-CG 3.37Å; L546-L550 PolarHBondContact O-N 3.2Å
547E85.9Confident73.9Confident64 Ų6487.3 Ų87.330%0.29943%0.432SS..Hα-helixtrans-63.5-32.3174.2-77.8-169.4161.200112K425 V443 C543 R551K425-E547 IonicContact NZ-OE1 3.26Å; K425-E547 PolarHBondContact NZ-OE1 3.46Å; V443-E547 HydrophobicContact CB-CG 3.91Å; V443-E547 HydrophobicContact CG1-CG 4.34Å; V443-E547 HydrophobicContact CG2-CG 3.57Å; C543-E547 WeakPolarHBondContact O-CB 3.37Å; C543-E547 VanDerWaalsContact O-CG 3.3Å; C543-E547 WeakPolarHBondContact O-CG 3.44Å; C543-E547 PolarHBondContact O-N 2.79Å; E547-R551 WeakPolarHBondContact O-CB 3.49Å; E547-R551 VanDerWaalsContact O-CG 3.27Å; E547-R551 WeakPolarHBondContact O-CG 3.33Å; E547-R551 PolarHBondContact O-N 3.04Å; E547-R551 VanDerWaalsContact O-N 3.09Å
548R84.1Confident71.1Confident175 Ų17591.9 Ų91.966%0.6646%0.459SS*.Hα-helixtrans-70.6-44.1174.5-172.5-171.4-53.1-120.8-1111.7E544 D545 L546 R551 G552E544-R548 WeakPolarHBondContact O-CB 3.46Å; E544-R548 PolarHBondContact O-N 2.89Å; E544-R548 VanDerWaalsContact O-N 3.1Å; D545-R548 WeakPolarHBondContact O-CB 3.41Å; D545-R548 PolarHBondContact O-N 3.33Å; L546-R548 PolarHBondContact O-N 2.7Å; R548-R551 PolarHBondContact O-N 3.28Å; R548-G552 PolarHBondContact O-N 2.9Å
549E81.3Confident68.2Low112 Ų11296.7 Ų96.752%0.52349%0.486SS..Hα-helixtrans-59.5-48.2176.7-171.9177.1178.200111.1D545 L546 R551 G552 D553D545-E549 PolarHBondContact O-N 3.49Å; L546-E549 PolarHBondContact O-N 3.41Å; E549-R551 VanDerWaalsContact C-N 3.32Å; E549-R551 PolarHBondContact O-N 3.38Å; E549-G552 PolarHBondContact O-N 2.87Å; E549-D553 PolarHBondContact O-N 3.2Å
550L80.7Confident65.7Low40 Ų40102.4 Ų102.421%0.20951%0.509CS..Hα-helixtrans-65.9-29.7178-67.9168.8000113.4T192 P441 V443 L546T192-L550 HydrophobicContact CG2-CD1 3.97Å; P441-L550 HydrophobicContact CB-CD1 4.09Å; P441-L550 HydrophobicContact CG-CB 4.42Å; P441-L550 HydrophobicContact CG-CD1 4.16Å; V443-L550 HydrophobicContact CG2-CD1 3.82Å; L546-L550 HydrophobicContact CD1-CD1 4.46Å; L546-L550 HydrophobicContact CG-CD1 4.1Å; L546-L550 WeakPolarHBondContact O-CB 3.48Å; L546-L550 VanDerWaalsContact O-CG 3.25Å; L546-L550 WeakPolarHBondContact O-CG 3.37Å; L546-L550 PolarHBondContact O-N 3.2Å
551R71.7Confident63.1Low172 Ų172100.2 Ų100.265%0.64950%0.498SS*.Hα-helixtrans-78.9-36.8172.7-77.8-180-167.9-83.8-0.5112.5E547 R548 E549 D553 R554 E555E547-R551 WeakPolarHBondContact O-CB 3.49Å; E547-R551 VanDerWaalsContact O-CG 3.27Å; E547-R551 WeakPolarHBondContact O-CG 3.33Å; E547-R551 PolarHBondContact O-N 3.04Å; E547-R551 VanDerWaalsContact O-N 3.09Å; R548-R551 PolarHBondContact O-N 3.28Å; E549-R551 VanDerWaalsContact C-N 3.32Å; E549-R551 PolarHBondContact O-N 3.38Å; R551-D553 PolarHBondContact O-N 2.97Å; R551-R554 WeakPolarHBondContact O-CA 3.28Å; R551-R554 WeakPolarHBondContact O-CB 3.39Å; R551-R554 PolarHBondContact O-N 3.12Å; R551-E555 PolarHBondContact O-N 3.47Å
552G61.2Low60.4Low26 Ų26105.7 Ų105.727%0.26852%0.524SS..Hα-helixtrans-57-34.5178.300000112R548 E549 R554 E555 F556R548-G552 PolarHBondContact O-N 2.9Å; E549-G552 PolarHBondContact O-N 2.87Å; G552-R554 VanDerWaalsContact C-N 3.26Å; G552-R554 PolarHBondContact O-N 3.15Å; G552-E555 PolarHBondContact O-N 2.88Å; G552-F556 PolarHBondContact O-N 3.41Å
553D52.4Low57.7Low55 Ų55107.8 Ų107.829%0.29454%0.536SS..Hα-helixtrans-60.1-33.1171.3-77.6-14.1000113E549 R551 V557 K765E549-D553 PolarHBondContact O-N 3.2Å; R551-D553 PolarHBondContact O-N 2.97Å; D553-V557 WeakPolarHBondContact O-CG2 3.2Å; D553-K765 IonicContact OD1-NZ 3.57Å; D553-K765 PolarHBondContact OD1-NZ 2.79Å; D553-K765 WeakPolarHBondContact OD2-CD 3.29Å; D553-K765 IonicContact OD2-NZ 2.89Å
554R48.7Very low55.1Low139 Ų139115.3 Ų115.353%0.52557%0.569SS.*Hα-helixtrans-75.5-34.3175.5-61.4-169.2-178.5-154.1-7.1112.7D440 R551 G552 V557 N558D440-R554 IonicContact OD1-CZ 3.47Å; D440-R554 IonicContact OD1-NH1 3.44Å; D440-R554 PolarHBondContact OD1-NH1 3.26Å; D440-R554 VanDerWaalsContact OD1-NH1 3.12Å; D440-R554 IonicContact OD1-NH2 2.75Å; D440-R554 PolarHBondContact OD1-NH2 2.87Å; R551-R554 WeakPolarHBondContact O-CA 3.28Å; R551-R554 WeakPolarHBondContact O-CB 3.39Å; R551-R554 PolarHBondContact O-N 3.12Å; G552-R554 VanDerWaalsContact C-N 3.26Å; G552-R554 PolarHBondContact O-N 3.15Å; R554-V557 PolarHBondContact O-N 3.07Å; R554-N558 PolarHBondContact O-N 3.36Å
555E37.4Very low52.2Low135 Ų135116.9 Ų116.963%0.63158%0.576SS**Hα-helixtrans-77.3-33.8178.4-72.1-175.4175.800112.5R551 G552 V557 N558 L559R551-E555 PolarHBondContact O-N 3.47Å; G552-E555 PolarHBondContact O-N 2.88Å; E555-V557 PolarHBondContact O-N 3.27Å; E555-N558 PolarHBondContact O-N 3.41Å; E555-L559 PolarHBondContact O-N 3.46Å
556F32.7Very low49.1Very low179 Ų179117.9 Ų117.979%0.78559%0.59SS**Hα-helixtrans-59.3-31.8171.4-117.8-88.4000111.9G552G552-F556 PolarHBondContact O-N 3.41Å
557V40.5Very low46.2Very low121 Ų121123.1 Ų123.173%0.73362%0.624SS**Hα-helixtrans-77.5-21.4173.1-179.30000112.4D553 R554 E555D553-V557 WeakPolarHBondContact O-CG2 3.2Å; R554-V557 PolarHBondContact O-N 3.07Å; E555-V557 PolarHBondContact O-N 3.27Å
558N33.4Very low43.1Very low124 Ų124125.1 Ų125.166%0.66365%0.645SS**Hα-helixtrans-104-11.4-172.5-142.414.4000115.2R554 E555 Q560 A561R554-N558 PolarHBondContact O-N 3.36Å; E555-N558 PolarHBondContact O-N 3.41Å; N558-Q560 PolarHBondContact O-N 3.42Å; N558-Q560 VanDerWaalsContact O-N 3.11Å; N558-A561 PolarHBondContact O-N 2.83Å
559L30.9Very low40.2Very low139 Ų139125.9 Ų125.973%0.72865%0.653SS**THydrogen-bonded Turntrans-68.2-2.9177.2-86.2159.4000114.7E555E555-L559 PolarHBondContact O-N 3.46Å
560Q35.7Very low37.5Very low168 Ų168130 Ų13079%0.78567%0.673SS**THydrogen-bonded Turntrans-86-1.5172.6-88-176.2-15.700114.6N558N558-Q560 PolarHBondContact O-N 3.42Å; N558-Q560 VanDerWaalsContact O-N 3.11Å
561A31.4Very low35.3Very low72 Ų72132 Ų13260%0.59569%0.687SS**SBendtrans-90.7-10-174.900000116N558N558-A561 PolarHBondContact O-N 2.83Å
562D27Very low33.5Very low157 Ų157132 Ų13284%0.8469%0.694SS**  trans-108.155.9-171.9-92.9-14.7000113.8
563V30.7Very low32.3Very low115 Ų115137.9 Ų137.970%0.69772%0.719SS**  trans-142.5115.7163.5-175.80000111.7
564Q31.7Very low32.1Very low186 Ų186137.3 Ų137.387%0.86972%0.719SS**  trans87.7124.4151-75.9162.2-6.300121.6
565Q24.4Very low32.3Very low186 Ų186133.4 Ų133.487%0.86972%0.723SS**  trans-63154.4173.9-70.4159-13.900113.7
566S23.7Very low33.7Very low109 Ų109129.6 Ų129.676%0.76272%0.72SS**  trans-30.8154.5162.654.50000115.8
567P23.9Very low35.9Very low112 Ų112121.4 Ų121.473%0.72768%0.684SS**  cis-152.2147.349.839.7-17.1000119.5
568S20.9Very low38Very low105 Ų105119.9 Ų119.973%0.73467%0.669SS**  trans40.511614066.20000120.8
569K24.8Very low40.5Very low192 Ų192115.1 Ų115.184%0.83564%0.641SS**  trans-161.6107.9131.5-104.9165.6-169.7-177.80110.5
570E24Very low43.1Very low198 Ų198110.5 Ų110.593%0.92562%0.624SS**  trans27.193149.9-61.6172.5-171.500116.5
571T34.2Very low45.5Very low82 Ų82107.6 Ų107.650%0.50361%0.613SS.*  trans-135.2123160.7-40.90000107.9N573T571-N573 PolarHBondContact O-N 3.47Å
572E33.7Very low48Very low172 Ų172109.2 Ų109.280%0.80461%0.607SS**  trans-67.1100-161.9-63.3171156.800112.3S574E572-S574 PolarHBondContact O-N 2.85Å
573N35.9Very low50.6Low149 Ų149109.1 Ų109.180%0.79760%0.601SS**  trans-62.6112.1179.3-98.14000112.2T571T571-N573 PolarHBondContact O-N 3.47Å
574S47.6Very low52.9Low43 Ų43105.4 Ų105.430%0.30158%0.576SS.*BIsolated β-bridgetrans-134108170.733.80000109.9E572 V620E572-S574 PolarHBondContact O-N 2.85Å; S574-V620 WeakPolarHBondContact O-CG1 3.18Å
575G54Low54.7Low58 Ų58105.6 Ų105.660%0.59858%0.577SS**THydrogen-bonded Turntrans78.418170.800000117.1H577G575-H577 VanDerWaalsContact C-N 3.3Å; G575-H577 PolarHBondContact O-CD2 2.84Å; G575-H577 PolarHBondContact O-N 3.49Å
576G67.5Low56.8Low55 Ų55102.8 Ų102.857%0.56757%0.568SS**THydrogen-bonded Turntrans81.71.1179.400000115.1C626G576-C626 VanDerWaalsContact O-CB 3.28Å; G576-C626 WeakPolarHBondContact O-CB 3.26Å
577H78.2Confident59.1Low6 Ų6101.9 Ų101.93%0.02856%0.559CS.*BIsolated β-bridgetrans-102138.6174.2-68.7-97.3000110.5G575 W579 C605 C608 E624G575-H577 VanDerWaalsContact C-N 3.3Å; G575-H577 PolarHBondContact O-CD2 2.84Å; G575-H577 PolarHBondContact O-N 3.49Å; H577-W579 HydrophobicContact CB-CD2 4.46Å; H577-W579 HydrophobicContact CB-CH2 4.36Å; H577-W579 HydrophobicContact CB-CZ2 3.48Å; H577-W579 VanDerWaalsContact CB-CZ2 3.48Å; H577-W579 AromaticContact CG-CZ2 3.82Å; H577-C605 HydrophobicContact CB-CB 4.49Å; H577-C605 PolarHBondContact ND1-SG 2.79Å; H577-C608 VanDerWaalsContact CE1-SG 3.54Å; H577-C608 PolarHBondContact ND1-SG 3.43Å; H577-E624 PolarHBondContact CE1-O 3.45Å; H577-E624 PolarHBondContact NE2-O 2.84Å
578Q84.1Confident61.6Low90 Ų9098.6 Ų98.642%0.42154%0.538SS..  trans-102109.2176.1-179.3176.43.800109.7C605 T606Q578-C605 CarbonylContact O-C 3.54Å; Q578-C605 VanDerWaalsContact O-CA 3.28Å; Q578-C605 WeakPolarHBondContact O-CA 3.19Å; Q578-T606 WeakPolarHBondContact CB-OG1 3.42Å; Q578-T606 WeakPolarHBondContact CG-OG1 3.31Å; Q578-T606 PolarHBondContact O-N 3.02Å; Q578-T606 PolarHBondContact O-OG1 3.48Å
579W86.5Confident64.5Low23 Ų2398.2 Ų98.29%0.08753%0.527CS..EExtended strand (participates in β ladder)trans-95.1128.3-170.7-59.598.3000112.8H577 L603 C605 S610 I612 V620 L623H577-W579 HydrophobicContact CB-CD2 4.46Å; H577-W579 HydrophobicContact CB-CH2 4.36Å; H577-W579 HydrophobicContact CB-CZ2 3.48Å; H577-W579 VanDerWaalsContact CB-CZ2 3.48Å; H577-W579 AromaticContact CG-CZ2 3.82Å; W579-L603 HydrophobicContact CB-CB 4.45Å; W579-L603 HydrophobicContact CB-CD2 4.37Å; W579-L603 HydrophobicContact CD2-CB 4.5Å; W579-L603 HydrophobicContact CE3-CB 3.9Å; W579-C605 HydrophobicContact CE3-CB 4.03Å; W579-C605 HydrophobicContact CH2-CB 4.11Å; W579-C605 HydrophobicContact CZ3-CB 3.8Å; W579-S610 WeakPolarHBondContact CZ3-O 3.22Å; W579-I612 HydrophobicContact CD2-CD1 4.2Å; W579-I612 HydrophobicContact CE3-CD1 3.97Å; W579-I612 HydrophobicContact CE3-CG1 4Å; W579-I612 HydrophobicContact CH2-CD1 3.56Å; W579-I612 HydrophobicContact CH2-CG1 3.97Å; W579-I612 HydrophobicContact CH2-CG2 4.05Å; W579-I612 HydrophobicContact CZ2-CD1 3.8Å; W579-I612 HydrophobicContact CZ3-CB 4.45Å; W579-I612 HydrophobicContact CZ3-CD1 3.63Å; W579-I612 HydrophobicContact CZ3-CG1 3.59Å; W579-I612 HydrophobicContact CZ3-CG2 4.16Å; W579-V620 HydrophobicContact CH2-CG2 4.32Å; W579-V620 HydrophobicContact CZ2-CB 4.39Å; W579-V620 HydrophobicContact CZ2-CG1 4.02Å; W579-V620 HydrophobicContact CZ2-CG2 3.42Å; W579-V620 VanDerWaalsContact CZ2-CG2 3.42Å; W579-L623 HydrophobicContact CH2-CD1 3.75Å; W579-L623 HydrophobicContact CZ2-CD1 3.94Å
580A85.6Confident67.4Low43 Ų4389 Ų8936%0.35549%0.487SS..EExtended strand (participates in β ladder)trans-114.4141.7169.900000110.6K582 L603 Q604 T606A580-K582 PolarHBondContact O-N 3.36Å; A580-L603 CarbonylContact O-C 3.6Å; A580-L603 WeakPolarHBondContact O-CA 3.36Å; A580-Q604 PolarHBondContact N-O 3.29Å; A580-Q604 PolarHBondContact O-N 3.23Å; A580-T606 HydrophobicContact CB-CG2 3.79Å
581N86.6Confident70.1Confident106 Ų10683.1 Ų83.157%0.56746%0.458SS*.EExtended strand (participates in β ladder)trans-81.1119.2175.5-169.4-3.4000109.5A602 L603N581-A602 PolarHBondContact OD1-O 3.33Å; N581-L603 HydrophobicContact CB-CD2 4.41Å
582K83.7Confident72.4Confident106 Ų10680.7 Ų80.746%0.46144%0.442SS..EExtended strand (participates in β ladder)trans-124.5143-177.5-162.4174.2-177.21720110.7A580 F584 S601 A602 Q604A580-K582 PolarHBondContact O-N 3.36Å; K582-F584 HydrophobicContact CB-CE2 4Å; K582-F584 HydrophobicContact CB-CZ 4.04Å; K582-F584 HydrophobicContact CD-CE1 4.33Å; K582-F584 HydrophobicContact CD-CZ 4.16Å; K582-F584 HydrophobicContact CG-CZ 4.33Å; K582-F584 WeakPolarHBondContact O-CE2 3.32Å; K582-S601 WeakPolarHBondContact O-CA 3.37Å; K582-A602 PolarHBondContact N-O 2.76Å; K582-A602 PolarHBondContact O-N 3.09Å; K582-Q604 HydrophobicContact CB-CB 4.39Å
583Q81Confident74.8Confident155 Ų15574.7 Ų74.772%0.72442%0.418SS*.EExtended strand (participates in β ladder)trans-94.4134.2172.5-74.7-176.3-21.300111.4R600Q583-R600 CarbonylContact C-O 3.58Å; Q583-R600 WeakPolarHBondContact CA-O 3.37Å; Q583-R600 VanDerWaalsContact CB-O 3.24Å; Q583-R600 WeakPolarHBondContact CB-O 3.41Å; Q583-R600 VanDerWaalsContact CG-O 3.31Å; Q583-R600 WeakPolarHBondContact CG-O 3.2Å
584F78.1Confident76.7Confident38 Ų3871 Ų7117%0.16740%0.398CS..  trans-112131.2-179.4-60.1-89.7000108.9K582 T588 R600 A602 Q604 V611K582-F584 HydrophobicContact CB-CE2 4Å; K582-F584 HydrophobicContact CB-CZ 4.04Å; K582-F584 HydrophobicContact CD-CE1 4.33Å; K582-F584 HydrophobicContact CD-CZ 4.16Å; K582-F584 HydrophobicContact CG-CZ 4.33Å; K582-F584 WeakPolarHBondContact O-CE2 3.32Å; F584-T588 WeakPolarHBondContact CB-OG1 3.23Å; F584-T588 HydrophobicContact CD1-CG2 4.45Å; F584-T588 WeakPolarHBondContact CD1-OG1 3.25Å; F584-T588 VanDerWaalsContact CG-OG1 3.3Å; F584-T588 WeakPolarHBondContact CG-OG1 3.15Å; F584-R600 PolarHBondContact N-O 2.85Å; F584-A602 HydrophobicContact CD2-CB 4.09Å; F584-A602 HydrophobicContact CE2-CB 3.71Å; F584-Q604 HydrophobicContact CZ-CB 4.31Å; F584-V611 HydrophobicContact CE1-CG1 4.31Å; F584-V611 HydrophobicContact CE1-CG2 3.97Å; F584-V611 HydrophobicContact CE2-CG1 3.69Å; F584-V611 HydrophobicContact CZ-CB 4.28Å; F584-V611 HydrophobicContact CZ-CG1 3.53Å; F584-V611 HydrophobicContact CZ-CG2 3.65Å
585Q70.5Confident78.2Confident189 Ų18976 Ų7688%0.88342%0.415SS*.SBendtrans-76.2-36.6175.3-62.8-171.312.100110.4
586D67.6Low79.6Confident128 Ų12878.7 Ų78.768%0.68441%0.41SS*.SBendtrans-103151.1179.3-60.5-49000113.3T588D586-T588 PolarHBondContact O-N 3.43Å; D586-T588 PolarHBondContact O-OG1 2.86Å
587P73.2Confident80.2Confident89 Ų8976.5 Ų76.558%0.57839%0.385SS*.  trans-65108.5179.4-15.528.7000111.9
588T75.4Confident80Confident44 Ų4486.2 Ų86.227%0.2742%0.421SS..EExtended strand (participates in β ladder)trans-94.3159177.1-110000111.3F584 D586 I597F584-T588 WeakPolarHBondContact CB-OG1 3.23Å; F584-T588 HydrophobicContact CD1-CG2 4.45Å; F584-T588 WeakPolarHBondContact CD1-OG1 3.25Å; F584-T588 VanDerWaalsContact CG-OG1 3.3Å; F584-T588 WeakPolarHBondContact CG-OG1 3.15Å; D586-T588 PolarHBondContact O-N 3.43Å; D586-T588 PolarHBondContact O-OG1 2.86Å; T588-I597 WeakPolarHBondContact O-CB 3.41Å; T588-I597 WeakPolarHBondContact O-CG1 3.48Å; T588-I597 PolarHBondContact O-N 2.86Å
589L82Confident79.4Confident96 Ų9688.3 Ų88.350%0.50344%0.435SS..EExtended strand (participates in β ladder)trans-94.7142.1175.7-67.4168.5000110.8K596L589-K596 HydrophobicContact CD2-CB 4.39Å; L589-K596 HydrophobicContact CD2-CG 3.6Å
590C85.6Confident78.5Confident0 Ų096.6 Ų96.60%047%0.466CS..PPolyproline II helixtrans-78.3125.6172171.90000110.4I592 L594 K595 I597 V611 H613C590-I592 VanDerWaalsContact C-N 3.25Å; C590-I592 PolarHBondContact O-N 3.3Å; C590-L594 WeakPolarHBondContact O-CA 3.3Å; C590-L594 PolarHBondContact O-N 3.16Å; C590-K595 PolarHBondContact N-O 3.45Å; C590-I597 HydrophobicContact CB-CD1 4.11Å; C590-I597 HydrophobicContact CB-CG1 4.02Å; C590-V611 CarbonylContact C-O 3.49Å; C590-V611 WeakPolarHBondContact CA-O 3.49Å; C590-H613 WeakPolarHBondContact CB-CE1 3.31Å; C590-H613 WeakPolarHBondContact CB-ND1 3.48Å; C590-H613 PolarHBondContact SG-N 2.81Å; C590-H613 PolarHBondContact SG-ND1 3.07Å
591F81Confident78.2Confident73 Ų7397.1 Ų97.132%0.3247%0.467SS..THydrogen-bonded Turntrans-63.9-27-176-134.8-95.1000114V611 I612 L623F591-V611 PolarHBondContact N-O 3.44Å; F591-I612 HydrophobicContact CB-CG2 4.02Å; F591-L623 HydrophobicContact CB-CD2 4.22Å; F591-L623 HydrophobicContact CD1-CD2 3.63Å; F591-L623 HydrophobicContact CG-CD2 4.34Å
592I82.8Confident78.3Confident32 Ų3292.2 Ų92.216%0.16444%0.441CS..THydrogen-bonded Turntrans-86.5-43.3-177.6-66.4170000112.3C590 I612 C616 K619 V620 L622 L623C590-I592 VanDerWaalsContact C-N 3.25Å; C590-I592 PolarHBondContact O-N 3.3Å; I592-I612 HydrophobicContact CD1-CB 4.28Å; I592-I612 HydrophobicContact CD1-CD1 3.96Å; I592-I612 HydrophobicContact CD1-CG2 3.81Å; I592-I612 HydrophobicContact CG1-CG2 3.85Å; I592-C616 HydrophobicContact CB-CB 4.14Å; I592-C616 HydrophobicContact CD1-CB 4.03Å; I592-C616 WeakPolarHBondContact CD1-O 3.33Å; I592-C616 HydrophobicContact CG2-CB 4.41Å; I592-K619 HydrophobicContact CD1-CB 4.39Å; I592-K619 HydrophobicContact CG2-CB 3.82Å; I592-K619 HydrophobicContact CG2-CD 4.3Å; I592-V620 HydrophobicContact CD1-CG2 4.16Å; I592-L622 HydrophobicContact CG2-CD1 4.31Å; I592-L623 HydrophobicContact CD1-CD1 3.9Å; I592-L623 HydrophobicContact CD1-CG 4.25Å; I592-L623 HydrophobicContact CG1-CD1 3.95Å; I592-L623 HydrophobicContact CG1-CD2 4.16Å; I592-L623 HydrophobicContact CG1-CG 3.88Å
593C83.2Confident78.6Confident45 Ų4587.8 Ų87.830%0.30442%0.422SS..THydrogen-bonded Turntrans-107-5-175.673.40000114.2K595 H613C593-K595 PolarHBondContact O-N 3.13Å; C593-H613 PolarHBondContact SG-CE1 3.25Å; C593-H613 PolarHBondContact SG-ND1 3.39Å
594L75.6Confident78.9Confident73 Ų7382.1 Ų82.138%0.38240%0.396SS..  trans55.918.3-179.6-53.7173.2000114C590 A634C590-L594 WeakPolarHBondContact O-CA 3.3Å; C590-L594 PolarHBondContact O-N 3.16Å; L594-A634 HydrophobicContact CD1-CB 4.3Å
595K80.4Confident79.4Confident148 Ų14880.3 Ų80.364%0.64339%0.388SS*.  trans-95.5147.2175-63.7177.7-175.9-178.30110.6C590 C593 H613C590-K595 PolarHBondContact N-O 3.45Å; C593-K595 PolarHBondContact O-N 3.13Å; K595-H613 PolarHBondContact O-CE1 3.49Å
596K83.2Confident79.9Confident114 Ų11475.1 Ų75.150%0.49637%0.369SS..EExtended strand (participates in β ladder)trans-57.9137.3175.7-69.8-175178.4-174.30111.8L589 W598 H613L589-K596 HydrophobicContact CD2-CB 4.39Å; L589-K596 HydrophobicContact CD2-CG 3.6Å; K596-W598 HydrophobicContact CD-CZ2 4.33Å; K596-W598 PolarHBondContact O-N 3.23Å; K596-H613 PolarHBondContact O-NE2 3.19Å
597I80.2Confident80.2Confident8 Ų875.1 Ų75.14%0.04137%0.365CS..EExtended strand (participates in β ladder)trans-90.396.8172.6-50.3-174.8000107T588 C590 L599 A602 V611T588-I597 WeakPolarHBondContact O-CB 3.41Å; T588-I597 WeakPolarHBondContact O-CG1 3.48Å; T588-I597 PolarHBondContact O-N 2.86Å; C590-I597 HydrophobicContact CB-CD1 4.11Å; C590-I597 HydrophobicContact CB-CG1 4.02Å; I597-L599 WeakPolarHBondContact CG2-O 3.46Å; I597-A602 HydrophobicContact CD1-CB 3.54Å; I597-A602 HydrophobicContact CG2-CB 3.85Å; I597-V611 HydrophobicContact CD1-CG1 3.7Å
598W73.7Confident80.5Confident210 Ų21072 Ų7280%0.79535%0.346SS*.  trans-77.5-28179.5-63.796.5000113.2K596K596-W598 HydrophobicContact CD-CZ2 4.33Å; K596-W598 PolarHBondContact O-N 3.23Å
599L71.4Confident80.7Confident134 Ų13473.5 Ų73.570%0.70236%0.358SS*.SBendtrans-74.3132.3175.5-66.6166.2000108I597 S601I597-L599 WeakPolarHBondContact CG2-O 3.46Å; L599-S601 PolarHBondContact O-N 3.29Å
600R67.4Low80.8Confident198 Ų19869.7 Ų69.775%0.74734%0.339SS*.SBendtrans-60.60.6179.5-71.5-175.6176.8176.2-2.1114.7Q583 F584Q583-R600 CarbonylContact C-O 3.58Å; Q583-R600 WeakPolarHBondContact CA-O 3.37Å; Q583-R600 VanDerWaalsContact CB-O 3.24Å; Q583-R600 WeakPolarHBondContact CB-O 3.41Å; Q583-R600 VanDerWaalsContact CG-O 3.31Å; Q583-R600 WeakPolarHBondContact CG-O 3.2Å; F584-R600 PolarHBondContact N-O 2.85Å
601S79Confident80.8Confident54 Ų5470.4 Ų70.438%0.37834%0.343SS..EExtended strand (participates in β ladder)trans-127.7132.117967.20000111.7K582 L599K582-S601 WeakPolarHBondContact O-CA 3.37Å; L599-S601 PolarHBondContact O-N 3.29Å
602A89.2Confident81.2Confident2 Ų266.9 Ų66.92%0.01733%0.328CS..EExtended strand (participates in β ladder)trans-143.2169.5174.100000111.7N581 K582 F584 I597 V611 I612N581-A602 PolarHBondContact OD1-O 3.33Å; K582-A602 PolarHBondContact N-O 2.76Å; K582-A602 PolarHBondContact O-N 3.09Å; F584-A602 HydrophobicContact CD2-CB 4.09Å; F584-A602 HydrophobicContact CE2-CB 3.71Å; I597-A602 HydrophobicContact CD1-CB 3.54Å; I597-A602 HydrophobicContact CG2-CB 3.85Å; A602-V611 HydrophobicContact CB-CG1 3.8Å; A602-I612 WeakPolarHBondContact CB-O 3.29Å
603L90.5Very high81.4Confident13 Ų1367.4 Ų67.47%0.06833%0.33CS..EExtended strand (participates in β ladder)trans-90.7124.5175.5-64.9169.7000108.6W579 A580 N581 V611 I612 K614 Q617W579-L603 HydrophobicContact CB-CB 4.45Å; W579-L603 HydrophobicContact CB-CD2 4.37Å; W579-L603 HydrophobicContact CD2-CB 4.5Å; W579-L603 HydrophobicContact CE3-CB 3.9Å; A580-L603 CarbonylContact O-C 3.6Å; A580-L603 WeakPolarHBondContact O-CA 3.36Å; N581-L603 HydrophobicContact CB-CD2 4.41Å; L603-V611 CarbonylContact O-C 3.56Å; L603-V611 WeakPolarHBondContact O-CA 3.32Å; L603-I612 HydrophobicContact CB-CG1 3.9Å; L603-I612 HydrophobicContact CD1-CG1 4.49Å; L603-I612 PolarHBondContact N-O 2.83Å; L603-I612 PolarHBondContact O-N 3.01Å; L603-K614 HydrophobicContact CD1-CB 4.49Å; L603-K614 HydrophobicContact CD1-CG 4.3Å; L603-Q617 HydrophobicContact CD1-CB 3.78Å; L603-Q617 HydrophobicContact CD1-CG 3.91Å; L603-Q617 VanDerWaalsContact CD1-OE1 3.3Å
604Q87.9Confident81.5Confident36 Ų3672.4 Ų72.417%0.16835%0.346CS..EExtended strand (participates in β ladder)trans-111.9131.2171.6-174169.831.800109.2A580 K582 F584 S609 S610 V611A580-Q604 PolarHBondContact N-O 3.29Å; A580-Q604 PolarHBondContact O-N 3.23Å; K582-Q604 HydrophobicContact CB-CB 4.39Å; F584-Q604 HydrophobicContact CZ-CB 4.31Å; Q604-S609 WeakPolarHBondContact CG-O 3.3Å; Q604-S609 PolarHBondContact NE2-O 2.83Å; Q604-S610 CarbonylContact C-O 3.52Å; Q604-S610 WeakPolarHBondContact CA-O 3.42Å; Q604-V611 HydrophobicContact CB-CG2 4.2Å; Q604-V611 HydrophobicContact CG-CG2 3.92Å
605C88Confident81.9Confident1 Ų178 Ų781%0.00737%0.367CS..EExtended strand (participates in β ladder)trans-69131.6171.9-177.40000109.5H577 Q578 W579 Q607 C608 S609 S610 C626H577-C605 HydrophobicContact CB-CB 4.49Å; H577-C605 PolarHBondContact ND1-SG 2.79Å; Q578-C605 CarbonylContact O-C 3.54Å; Q578-C605 VanDerWaalsContact O-CA 3.28Å; Q578-C605 WeakPolarHBondContact O-CA 3.19Å; W579-C605 HydrophobicContact CE3-CB 4.03Å; W579-C605 HydrophobicContact CH2-CB 4.11Å; W579-C605 HydrophobicContact CZ3-CB 3.8Å; C605-Q607 VanDerWaalsContact C-N 3.25Å; C605-Q607 PolarHBondContact O-N 3.06Å; C605-C608 WeakPolarHBondContact CB-SG 3.44Å; C605-S609 WeakPolarHBondContact O-CA 3.48Å; C605-S609 PolarHBondContact O-N 3.31Å; C605-S609 VanDerWaalsContact O-N 3.09Å; C605-S610 PolarHBondContact N-O 3.45Å; C605-C626 VanDerWaalsContact SG-SG 3.65Å
606T81.2Confident82.2Confident79 Ų7971.6 Ų71.649%0.48534%0.341SS..THydrogen-bonded Turntrans-72.8-17.6-177.955.40000113.5Q578 A580Q578-T606 WeakPolarHBondContact CB-OG1 3.42Å; Q578-T606 WeakPolarHBondContact CG-OG1 3.31Å; Q578-T606 PolarHBondContact O-N 3.02Å; Q578-T606 PolarHBondContact O-OG1 3.48Å; A580-T606 HydrophobicContact CB-CG2 3.79Å
607Q74.1Confident82.2Confident128 Ų12868.8 Ų68.860%0.59833%0.33SS*.THydrogen-bonded Turntrans-99.4-57.9-178.6-78-175.4-10.700112.4C605 C626C605-Q607 VanDerWaalsContact C-N 3.25Å; C605-Q607 PolarHBondContact O-N 3.06Å; Q607-C626 WeakPolarHBondContact CB-SG 3.36Å; Q607-C626 PolarHBondContact OE1-SG 3.18Å
608C78.4Confident82.1Confident25 Ų2573.3 Ų73.317%0.16936%0.362CS..THydrogen-bonded Turntrans-91.4-0.1-177.869.70000113.8H577 C605 S610H577-C608 VanDerWaalsContact CE1-SG 3.54Å; H577-C608 PolarHBondContact ND1-SG 3.43Å; C605-C608 WeakPolarHBondContact CB-SG 3.44Å; C608-S610 PolarHBondContact O-N 3Å; C608-S610 VanDerWaalsContact SG-CB 3.56Å; C608-S610 PolarHBondContact SG-OG 3.35Å; C608-S610 VanDerWaalsContact SG-OG 3.33Å
609S80.7Confident82.3Confident75 Ų7569 Ų6952%0.52435%0.349SS..  trans59.86.4-17880.50000116.3Q604 C605 V611Q604-S609 WeakPolarHBondContact CG-O 3.3Å; Q604-S609 PolarHBondContact NE2-O 2.83Å; C605-S609 WeakPolarHBondContact O-CA 3.48Å; C605-S609 PolarHBondContact O-N 3.31Å; C605-S609 VanDerWaalsContact O-N 3.09Å; S609-V611 PolarHBondContact O-N 3.26Å
610S82.6Confident82.6Confident16 Ų1663 Ų6311%0.11232%0.317CS..  trans-59.7132.2178.3-72.30000111.6W579 Q604 C605 C608W579-S610 WeakPolarHBondContact CZ3-O 3.22Å; Q604-S610 CarbonylContact C-O 3.52Å; Q604-S610 WeakPolarHBondContact CA-O 3.42Å; C605-S610 PolarHBondContact N-O 3.45Å; C608-S610 PolarHBondContact O-N 3Å; C608-S610 VanDerWaalsContact SG-CB 3.56Å; C608-S610 PolarHBondContact SG-OG 3.35Å; C608-S610 VanDerWaalsContact SG-OG 3.33Å
611V86.7Confident82.8Confident14 Ų1458.9 Ų58.99%0.08532%0.319CS..EExtended strand (participates in β ladder)trans-108.1128-178.3-174.10000110.7F584 C590 F591 I597 A602 L603 Q604 S609F584-V611 HydrophobicContact CE1-CG1 4.31Å; F584-V611 HydrophobicContact CE1-CG2 3.97Å; F584-V611 HydrophobicContact CE2-CG1 3.69Å; F584-V611 HydrophobicContact CZ-CB 4.28Å; F584-V611 HydrophobicContact CZ-CG1 3.53Å; F584-V611 HydrophobicContact CZ-CG2 3.65Å; C590-V611 CarbonylContact C-O 3.49Å; C590-V611 WeakPolarHBondContact CA-O 3.49Å; F591-V611 PolarHBondContact N-O 3.44Å; I597-V611 HydrophobicContact CD1-CG1 3.7Å; A602-V611 HydrophobicContact CB-CG1 3.8Å; L603-V611 CarbonylContact O-C 3.56Å; L603-V611 WeakPolarHBondContact O-CA 3.32Å; Q604-V611 HydrophobicContact CB-CG2 4.2Å; Q604-V611 HydrophobicContact CG-CG2 3.92Å; S609-V611 PolarHBondContact O-N 3.26Å
612I89.5Confident82.5Confident0 Ų062.7 Ų62.70%034%0.335CS..EExtended strand (participates in β ladder)trans-133.7157.2-179.868.3173.7000112.2W579 F591 I592 A602 L603 C616 Q617 V620 L623W579-I612 HydrophobicContact CD2-CD1 4.2Å; W579-I612 HydrophobicContact CE3-CD1 3.97Å; W579-I612 HydrophobicContact CE3-CG1 4Å; W579-I612 HydrophobicContact CH2-CD1 3.56Å; W579-I612 HydrophobicContact CH2-CG1 3.97Å; W579-I612 HydrophobicContact CH2-CG2 4.05Å; W579-I612 HydrophobicContact CZ2-CD1 3.8Å; W579-I612 HydrophobicContact CZ3-CB 4.45Å; W579-I612 HydrophobicContact CZ3-CD1 3.63Å; W579-I612 HydrophobicContact CZ3-CG1 3.59Å; W579-I612 HydrophobicContact CZ3-CG2 4.16Å; F591-I612 HydrophobicContact CB-CG2 4.02Å; I592-I612 HydrophobicContact CD1-CB 4.28Å; I592-I612 HydrophobicContact CD1-CD1 3.96Å; I592-I612 HydrophobicContact CD1-CG2 3.81Å; I592-I612 HydrophobicContact CG1-CG2 3.85Å; A602-I612 WeakPolarHBondContact CB-O 3.29Å; L603-I612 HydrophobicContact CB-CG1 3.9Å; L603-I612 HydrophobicContact CD1-CG1 4.49Å; L603-I612 PolarHBondContact N-O 2.83Å; L603-I612 PolarHBondContact O-N 3.01Å; I612-C616 HydrophobicContact CB-CB 4.29Å; I612-Q617 HydrophobicContact CD1-CB 4.28Å; I612-V620 HydrophobicContact CD1-CG2 3.69Å; I612-L623 HydrophobicContact CG2-CD1 4.34Å
613H87.2Confident81.4Confident43 Ų4364 Ų6420%0.19934%0.341CS..  trans-64149.2168.3-62.6110.3000110.4C590 C593 K595 K596 K615 C616 Q617C590-H613 WeakPolarHBondContact CB-CE1 3.31Å; C590-H613 WeakPolarHBondContact CB-ND1 3.48Å; C590-H613 PolarHBondContact SG-N 2.81Å; C590-H613 PolarHBondContact SG-ND1 3.07Å; C593-H613 PolarHBondContact SG-CE1 3.25Å; C593-H613 PolarHBondContact SG-ND1 3.39Å; K595-H613 PolarHBondContact O-CE1 3.49Å; K596-H613 PolarHBondContact O-NE2 3.19Å; H613-K615 PolarHBondContact O-N 3Å; H613-K615 VanDerWaalsContact O-N 3.13Å; H613-C616 HydrophobicContact CB-CB 4.11Å; H613-C616 WeakPolarHBondContact O-CA 3.38Å; H613-C616 WeakPolarHBondContact O-CB 3.14Å; H613-C616 PolarHBondContact O-N 3.13Å; H613-Q617 PolarHBondContact O-N 2.64Å
614K85.2Confident80.2Confident149 Ų14967.9 Ų67.965%0.64836%0.359SS*.G310 helixtrans-55-33.2170.1-160.6173.6-174.2176.40112.9L603L603-K614 HydrophobicContact CD1-CB 4.49Å; L603-K614 HydrophobicContact CD1-CG 4.3Å
615K83.3Confident79.5Confident191 Ų19170.6 Ų70.683%0.8338%0.38SS*.G310 helixtrans-73.3-23174.2-67.2-174.5-179.6-177.70114H613 Q617 S618H613-K615 PolarHBondContact O-N 3Å; H613-K615 VanDerWaalsContact O-N 3.13Å; K615-Q617 VanDerWaalsContact C-N 3.34Å; K615-S618 PolarHBondContact O-OG 3.27Å
616C87.2Confident78.8Confident14 Ų1472 Ų7210%0.09539%0.389CS..G310 helixtrans-84.9-9.1-179.9-710000112.6I592 I612 H613 S618 K619I592-C616 HydrophobicContact CB-CB 4.14Å; I592-C616 HydrophobicContact CD1-CB 4.03Å; I592-C616 WeakPolarHBondContact CD1-O 3.33Å; I592-C616 HydrophobicContact CG2-CB 4.41Å; I612-C616 HydrophobicContact CB-CB 4.29Å; H613-C616 HydrophobicContact CB-CB 4.11Å; H613-C616 WeakPolarHBondContact O-CA 3.38Å; H613-C616 WeakPolarHBondContact O-CB 3.14Å; H613-C616 PolarHBondContact O-N 3.13Å; C616-S618 PolarHBondContact O-N 3.08Å; C616-K619 WeakPolarHBondContact O-CA 3.31Å; C616-K619 WeakPolarHBondContact O-CB 3.33Å; C616-K619 PolarHBondContact O-N 3.38Å
617Q83Confident78Confident54 Ų5471 Ų7125%0.25240%0.395SS..G310 helixtrans-56.9-33.8178.2-166.3178.6700112.9L603 I612 H613 K615 K619 V620L603-Q617 HydrophobicContact CD1-CB 3.78Å; L603-Q617 HydrophobicContact CD1-CG 3.91Å; L603-Q617 VanDerWaalsContact CD1-OE1 3.3Å; I612-Q617 HydrophobicContact CD1-CB 4.28Å; H613-Q617 PolarHBondContact O-N 2.64Å; K615-Q617 VanDerWaalsContact C-N 3.34Å; Q617-K619 PolarHBondContact O-N 2.66Å; Q617-K619 VanDerWaalsContact O-N 3.15Å; Q617-V620 HydrophobicContact CG-CG2 4.42Å; Q617-V620 WeakPolarHBondContact O-CB 3.43Å; Q617-V620 WeakPolarHBondContact O-CG2 3.09Å; Q617-V620 PolarHBondContact O-N 2.65Å
618S77.5Confident76.9Confident103 Ų10373 Ų7372%0.7240%0.397SS*.G310 helixtrans-65.3-14.6175.457.20000114.2K615 C616K615-S618 PolarHBondContact O-OG 3.27Å; C616-S618 PolarHBondContact O-N 3.08Å
619K79.2Confident74.7Confident121 Ų12180.4 Ų80.453%0.52643%0.433SS..G310 helixtrans-107.115.4-179.7-64.8-172.2179-168.10112.9I592 C616 Q617 S621 L622I592-K619 HydrophobicContact CD1-CB 4.39Å; I592-K619 HydrophobicContact CG2-CB 3.82Å; I592-K619 HydrophobicContact CG2-CD 4.3Å; C616-K619 WeakPolarHBondContact O-CA 3.31Å; C616-K619 WeakPolarHBondContact O-CB 3.33Å; C616-K619 PolarHBondContact O-N 3.38Å; Q617-K619 PolarHBondContact O-N 2.66Å; Q617-K619 VanDerWaalsContact O-N 3.15Å; K619-S621 PolarHBondContact O-N 2.59Å; K619-S621 VanDerWaalsContact O-N 3.12Å; K619-L622 HydrophobicContact CB-CD1 4.12Å; K619-L622 HydrophobicContact CD-CD1 4.39Å; K619-L622 WeakPolarHBondContact O-CB 3.44Å; K619-L622 PolarHBondContact O-N 3.05Å
620V76.7Confident72.7Confident6 Ų679.7 Ų79.74%0.03643%0.426CS..G310 helixtrans-58.1-25.1-179.3160.20000112.9S574 W579 I592 I612 Q617 L622 L623S574-V620 WeakPolarHBondContact O-CG1 3.18Å; W579-V620 HydrophobicContact CH2-CG2 4.32Å; W579-V620 HydrophobicContact CZ2-CB 4.39Å; W579-V620 HydrophobicContact CZ2-CG1 4.02Å; W579-V620 HydrophobicContact CZ2-CG2 3.42Å; W579-V620 VanDerWaalsContact CZ2-CG2 3.42Å; I592-V620 HydrophobicContact CD1-CG2 4.16Å; I612-V620 HydrophobicContact CD1-CG2 3.69Å; Q617-V620 HydrophobicContact CG-CG2 4.42Å; Q617-V620 WeakPolarHBondContact O-CB 3.43Å; Q617-V620 WeakPolarHBondContact O-CG2 3.09Å; Q617-V620 PolarHBondContact O-N 2.65Å; V620-L622 PolarHBondContact O-N 3.42Å; V620-L623 HydrophobicContact CG2-CD1 4.32Å; V620-L623 WeakPolarHBondContact O-CB 3.38Å; V620-L623 PolarHBondContact O-N 3.22Å
621S72.3Confident70.2Confident112 Ų11286.2 Ų86.278%0.78345%0.454SS*.G310 helixtrans-59-16.5173.5-25.40000114.3K619K619-S621 PolarHBondContact O-N 2.59Å; K619-S621 VanDerWaalsContact O-N 3.12Å
622L72.4Confident67.3Low135 Ų13589.8 Ų89.871%0.70749%0.485SS*.G310 helixtrans-82.5-13.8174.8-63.5174.9000113.2I592 K619 V620I592-L622 HydrophobicContact CG2-CD1 4.31Å; K619-L622 HydrophobicContact CB-CD1 4.12Å; K619-L622 HydrophobicContact CD-CD1 4.39Å; K619-L622 WeakPolarHBondContact O-CB 3.44Å; K619-L622 PolarHBondContact O-N 3.05Å; V620-L622 PolarHBondContact O-N 3.42Å
623L65.8Low64.4Low28 Ų2893.9 Ų93.915%0.14751%0.51CS..SBendtrans-80.7145.9174.3-69.8163.2000109.7W579 F591 I592 I612 V620W579-L623 HydrophobicContact CH2-CD1 3.75Å; W579-L623 HydrophobicContact CZ2-CD1 3.94Å; F591-L623 HydrophobicContact CB-CD2 4.22Å; F591-L623 HydrophobicContact CD1-CD2 3.63Å; F591-L623 HydrophobicContact CG-CD2 4.34Å; I592-L623 HydrophobicContact CD1-CD1 3.9Å; I592-L623 HydrophobicContact CD1-CG 4.25Å; I592-L623 HydrophobicContact CG1-CD1 3.95Å; I592-L623 HydrophobicContact CG1-CD2 4.16Å; I592-L623 HydrophobicContact CG1-CG 3.88Å; I612-L623 HydrophobicContact CG2-CD1 4.34Å; V620-L623 HydrophobicContact CG2-CD1 4.32Å; V620-L623 WeakPolarHBondContact O-CB 3.38Å; V620-L623 PolarHBondContact O-N 3.22Å
624E65.7Low61.4Low95 Ų9595.9 Ų95.944%0.44453%0.534SS..PPolyproline II helixtrans-60.6156167.6-68.9-159.5167.500111H577H577-E624 PolarHBondContact CE1-O 3.45Å; H577-E624 PolarHBondContact NE2-O 2.84Å
625P72Confident58.6Low93 Ų9398.2 Ų98.260%0.60454%0.538SS*.PPolyproline II helixtrans-53.9142.3176.118.5-30000111.6
626C74.8Confident55.9Low30 Ų3097 Ų9720%0.20354%0.541CS..THydrogen-bonded Turntrans-59.3144.4-175.6-164.80000112.4G576 C605 Q607G576-C626 VanDerWaalsContact O-CB 3.28Å; G576-C626 WeakPolarHBondContact O-CB 3.26Å; C605-C626 VanDerWaalsContact SG-SG 3.65Å; Q607-C626 WeakPolarHBondContact CB-SG 3.36Å; Q607-C626 PolarHBondContact OE1-SG 3.18Å
627G63.3Low53Low60 Ų60101.3 Ų101.362%0.61958%0.578SS**THydrogen-bonded Turntrans102.2-4.3174.300000115.7
628R50.2Low50.3Low170 Ų170106.2 Ų106.264%0.64261%0.606SS**  trans-84.3128.4164.9-65.2-169.7177.1-161.6-3.9109.3V630R628-V630 HydrophobicContact CB-CG2 3.46Å; R628-V630 VanDerWaalsContact CB-CG2 3.46Å; R628-V630 WeakPolarHBondContact O-CG2 3.41Å; R628-V630 PolarHBondContact O-N 3.03Å
629I33.2Very low47.7Very low180 Ų180110.4 Ų110.492%0.92361%0.614SS**  trans-68.5110.9166.1-62.2165.5000105
630V38.8Very low45.2Very low60 Ų60107.9 Ų107.936%0.36462%0.622SS.*  trans-132.5123.9-169.7-178.10000112.5R628R628-V630 HydrophobicContact CB-CG2 3.46Å; R628-V630 VanDerWaalsContact CB-CG2 3.46Å; R628-V630 WeakPolarHBondContact O-CG2 3.41Å; R628-V630 PolarHBondContact O-N 3.03Å
631E29.2Very low42.5Very low153 Ų153117 Ų11772%0.71566%0.664SS**  trans-58.2145.3172.2-63.2163.6163.800112.1V633E631-V633 WeakPolarHBondContact O-CG2 3.4Å; E631-V633 PolarHBondContact O-N 3.12Å
632A27.3Very low40.3Very low88 Ų88117.9 Ų117.973%0.72767%0.665SS**  trans-68.491.6-175.900000111.8A634A632-A634 PolarHBondContact O-N 3.36Å
633V28.3Very low37.9Very low87 Ų87121 Ų12153%0.52768%0.676SS.*  trans-79.3104.3175.6-1530000109.8E631 R635E631-V633 WeakPolarHBondContact O-CG2 3.4Å; E631-V633 PolarHBondContact O-N 3.12Å; V633-R635 HydrophobicContact CG1-CG 4.17Å; V633-R635 PolarHBondContact O-N 3.17Å; V633-R635 VanDerWaalsContact O-N 3.09Å
634A23.1Very low35.8Very low84 Ų84123 Ų12369%0.69470%0.702SS**  trans-70100.7169.200000109.7L594 A632L594-A634 HydrophobicContact CD1-CB 4.3Å; A632-A634 PolarHBondContact O-N 3.36Å
635R27.3Very low33.8Very low198 Ų198124 Ų12475%0.74772%0.72SS**  trans-105.9112171-74.4-175.1174.4154.61.8109.9V633 A637V633-R635 HydrophobicContact CG1-CG 4.17Å; V633-R635 PolarHBondContact O-N 3.17Å; V633-R635 VanDerWaalsContact O-N 3.09Å; R635-A637 PolarHBondContact O-N 3.42Å
636D27.4Very low31.5Very low167 Ų167128.3 Ų128.389%0.89373%0.732SS**  trans-61.4117.2171.4-78.3-38.4000110.3N638D636-N638 PolarHBondContact O-N 3.29Å
637A24.6Very low29.2Very low104 Ų104131.4 Ų131.486%0.8676%0.759SS**  trans-81.398.7164.800000108.4R635R635-A637 PolarHBondContact O-N 3.42Å
638N26.2Very low27.3Very low157 Ų157137.6 Ų137.684%0.8477%0.772SS**  trans-143.1117.5154.5-154.146.1000110.6D636D636-N638 PolarHBondContact O-N 3.29Å
639E24.8Very low26Very low191 Ų191138 Ų13889%0.89378%0.782SS**  trans-64.6145169.2-60.8171.7163.600109.7
640G25.5Very low25.5Very low67 Ų67134.2 Ų134.269%0.69178%0.777SS**  trans151.487170.500000112.9V642G640-V642 PolarHBondContact O-N 3.02Å
641E21.1Very low24.7Very low199 Ų199138 Ų13893%0.9380%0.8SS**  trans-51.3114.7160.9-65.1171.1154.100109.6
642V25.1Very low24.5Very low130 Ų130135.7 Ų135.779%0.78879%0.793SS**  trans-133.9101161.5-177.70000107.2G640 G644G640-V642 PolarHBondContact O-N 3.02Å; V642-G644 PolarHBondContact O-N 3.43Å; V642-G644 VanDerWaalsContact O-N 3.08Å
643E21.6Very low24.4Very low201 Ų201136.3 Ų136.394%0.93980%0.798SS**  trans-56.5106.5160.6-65.6-179.8145.900108.3
644G22.8Very low24.3Very low68 Ų68137 Ų13770%0.70181%0.806SS**  trans-137.674.9178.700000109.6V642 E646V642-G644 PolarHBondContact O-N 3.43Å; V642-G644 VanDerWaalsContact O-N 3.08Å; G644-E646 PolarHBondContact O-N 2.87Å; G644-E646 VanDerWaalsContact O-N 3.07Å
645S23.3Very low24.3Very low118 Ų118139.5 Ų139.583%0.82581%0.807SS**  trans-6989.8173.161.50000110.6
646E24.2Very low24Very low183 Ų183140.5 Ų140.586%0.85581%0.812SS**  trans-138.373161.2-69.6-168.816700108.7G644 E648G644-E646 PolarHBondContact O-N 2.87Å; G644-E646 VanDerWaalsContact O-N 3.07Å; E646-E648 PolarHBondContact O-N 3.29Å
647A24.9Very low23.8Very low94 Ų94140.3 Ų140.378%0.77781%0.808SS**  trans-63.5106.5161.400000107.1Q649A647-Q649 PolarHBondContact O-N 3.22Å
648E24.8Very low23.7Very low190 Ų190143.8 Ų143.889%0.88881%0.807SS**  trans-54.4100.5177.9-67.8-169.2155.800109.8E646 A650E646-E648 PolarHBondContact O-N 3.29Å; E648-A650 PolarHBondContact O-N 2.99Å
649Q22.9Very low23.7Very low179 Ų179141.6 Ų141.684%0.83680%0.801SS**  trans-66.8102.2174.2-74176.14.600108A647 V651A647-Q649 PolarHBondContact O-N 3.22Å; Q649-V651 VanDerWaalsContact C-N 3.35Å; Q649-V651 PolarHBondContact O-N 3.29Å
650A22.3Very low23.7Very low100 Ų100141.2 Ų141.283%0.82680%0.799SS**  trans-59.8101.8161.300000107.8E648 D652E648-A650 PolarHBondContact O-N 2.99Å; A650-D652 PolarHBondContact O-N 3.15Å
651V22.7Very low23.5Very low139 Ų139147.8 Ų147.884%0.84281%0.809SS**  trans-64.2116-177.1-136.80000108.9Q649 A653Q649-V651 VanDerWaalsContact C-N 3.35Å; Q649-V651 PolarHBondContact O-N 3.29Å; V651-A653 PolarHBondContact O-N 3.37Å
652D23.5Very low23.7Very low106 Ų106145 Ų14557%0.56781%0.806SS**  trans-65.5110.8175.8-174.7-0.2000109.7A650 S654A650-D652 PolarHBondContact O-N 3.15Å; D652-S654 PolarHBondContact O-N 2.79Å; D652-S654 VanDerWaalsContact O-N 3.12Å; D652-S654 VanDerWaalsContact OD1-CB 3.27Å; D652-S654 WeakPolarHBondContact OD1-CB 3.36Å; D652-S654 PolarHBondContact OD1-N 2.89Å; D652-S654 PolarHBondContact OD1-OG 3.48Å
653A25.1Very low23.6Very low101 Ų101149.5 Ų149.584%0.83581%0.808SS**THydrogen-bonded Turntrans-73.97.6178.600000113.6V651V651-A653 PolarHBondContact O-N 3.37Å
654S26.3Very low23.7Very low100 Ų100149.8 Ų149.870%0.69981%0.806SS**THydrogen-bonded Turntrans-96.2-2.5-178.7-43.90000114.4D652D652-S654 PolarHBondContact O-N 2.79Å; D652-S654 VanDerWaalsContact O-N 3.12Å; D652-S654 VanDerWaalsContact OD1-CB 3.27Å; D652-S654 WeakPolarHBondContact OD1-CB 3.36Å; D652-S654 PolarHBondContact OD1-N 2.89Å; D652-S654 PolarHBondContact OD1-OG 3.48Å
655L23.3Very low23.8Very low138 Ų138150.1 Ų150.172%0.72381%0.81SS**  trans-131.562.2178-71.1172.6000111.8
656Y22.5Very low23.7Very low218 Ų218152.7 Ų152.786%0.85582%0.815SS**  trans-95.286.9162.2-144.2-93.9000108.4
657M22.3Very low23.8Very low163 Ų163148.6 Ų148.680%0.80381%0.812SS**PPolyproline II helixtrans-73.6126.6167-72.7-71.1-75.100108.2
658E22.7Very low23.7Very low177 Ų177148.6 Ų148.683%0.82781%0.812SS**PPolyproline II helixtrans-58.1133.6175.3-68.6-165.8149.400110.6E660E658-E660 PolarHBondContact O-N 3.26Å
659P26.8Very low23.8Very low111 Ų111145.4 Ų145.472%0.72181%0.805SS**PPolyproline II helixtrans-70.7123.5174.425.9-29.7000110.2K661P659-K661 PolarHBondContact O-N 2.84Å
660E24.1Very low23.8Very low183 Ų183142.7 Ų142.786%0.85581%0.807SS**PPolyproline II helixtrans-60129.4176.5-69-16815600111.6E658 T662E658-E660 PolarHBondContact O-N 3.26Å; E660-T662 PolarHBondContact O-N 3.11Å
661K21.6Very low24Very low206 Ų206145.2 Ų145.290%0.89681%0.805SS**  trans-70.893.1-179.9-68.7168.8-179.9165.20110.7P659P659-K661 PolarHBondContact O-N 2.84Å
662T26Very low24.1Very low140 Ų140141.9 Ų141.986%0.85980%0.798SS**  trans-84125.4163.738.40000111E660E660-T662 PolarHBondContact O-N 3.11Å
663R21.3Very low24Very low224 Ų224148.6 Ų148.685%0.84582%0.815SS**  trans-77.9147-176.5-88.1172.4161177-4.1111.8
664K23.3Very low24.1Very low207 Ų207147.3 Ų147.390%0.981%0.805SS**  trans78.7127.2152.3-67.5170177.8-173.70118.2
665G25.2Very low24.1Very low75 Ų75148.4 Ų148.477%0.77381%0.807SS**  trans157.690.7158.600000112.7
666N22.5Very low24.2Very low173 Ų173150.9 Ų150.993%0.92581%0.812SS**  trans-67.6125.8172.1-63.6-11.8000110.1
667A26.7Very low24.4Very low96 Ų96145.3 Ų145.379%0.79381%0.805SS**  trans-161.5125.2149.800000109.7
668A21.2Very low24.4Very low95 Ų95149.8 Ų149.879%0.78581%0.813SS**  trans-67.8134.1176.800000111.1
669T27.1Very low24.5Very low122 Ų122146 Ų14675%0.74881%0.806SS**  trans-150.397147.7-15.50000108.1I671T669-I671 PolarHBondContact O-N 3.16Å
670S23.2Very low24.7Very low123 Ų123146.9 Ų146.986%0.8680%0.803SS**  trans-67.995.2172.4-580000108.8
671I26.8Very low24.8Very low153 Ų153145.5 Ų145.579%0.78581%0.807SS**  trans-97.1125.7168.4-63.1176.5000107.8T669T669-I671 PolarHBondContact O-N 3.16Å
672G24.6Very low25Very low68 Ų68143.8 Ų143.870%0.70180%0.802SS**  trans-57.9143.2-164.200000115.2A674G672-A674 PolarHBondContact O-N 3.45Å; G672-A674 VanDerWaalsContact O-N 3.09Å
673R22Very low25.3Very low247 Ų247140.5 Ų140.593%0.93279%0.785SS**  trans-59.998.7165.4-74169.2139.7109.8-5.1110V675R673-V675 PolarHBondContact O-N 2.87Å
674A26.2Very low25.7Very low74 Ų74134.4 Ų134.461%0.61278%0.782SS**  trans-86.7102.6161.500000108.4G672 F676G672-A674 PolarHBondContact O-N 3.45Å; G672-A674 VanDerWaalsContact O-N 3.09Å; A674-F676 HydrophobicContact CB-CD2 4.45Å; A674-F676 HydrophobicContact CB-CE2 4.01Å; A674-F676 PolarHBondContact O-N 3.34Å
675V25.9Very low26Very low124 Ų124129.6 Ų129.675%0.75277%0.77SS**  trans-72.4100.5172.4176.30000107.3R673 S677R673-V675 PolarHBondContact O-N 2.87Å; V675-S677 PolarHBondContact O-N 3.44Å
676F26.7Very low26.2Very low189 Ų189130.3 Ų130.383%0.82976%0.763SS**  trans-77.699.7168.9-75.3-81.7000108.7A674 R678A674-F676 HydrophobicContact CB-CD2 4.45Å; A674-F676 HydrophobicContact CB-CE2 4.01Å; A674-F676 PolarHBondContact O-N 3.34Å; F676-R678 PolarHBondContact O-N 3.04Å
677S25.5Very low26.5Very low101 Ų101131 Ų13171%0.70676%0.758SS**  trans-60.7125.6173.3-57.90000110.6V675 S679V675-S677 PolarHBondContact O-N 3.44Å; S677-S679 PolarHBondContact O-N 2.84Å; S677-S679 VanDerWaalsContact O-N 3.17Å
678R22.7Very low26.6Very low257 Ų257136.3 Ų136.397%0.9776%0.757SS**  trans-70.498172.5-71.8176.1172.1-161.5-3.7110.2F676F676-R678 PolarHBondContact O-N 3.04Å
679S25.5Very low26.8Very low97 Ų97142.3 Ų142.368%0.67876%0.76SS**  trans-165.9134.5163.599.90000104.6S677S677-S679 PolarHBondContact O-N 2.84Å; S677-S679 VanDerWaalsContact O-N 3.17Å
680I30.7Very low26.8Very low130 Ų130140.4 Ų140.467%0.66776%0.756SS**  cis-154.2119.822.6-81.8142.4000104.6H682I680-H682 HydrophobicContact CG2-CB 3.9Å
681V25.8Very low27.1Very low154 Ų154138.6 Ų138.693%0.93374%0.744SS**  trans-103.777.8161.9-175.60000105.7
682H26.8Very low27.1Very low170 Ų170139.3 Ų139.379%0.78775%0.746SS**  trans-84.6114.9164.6-108-82.2000107.5I680 A684I680-H682 HydrophobicContact CG2-CB 3.9Å; H682-A684 PolarHBondContact O-N 3.43Å
683S32.4Very low27.1Very low72 Ų72147.4 Ų147.450%0.50376%0.755SS.*  trans-49.2116.3178.5610000112.1V685S683-V685 PolarHBondContact O-N 3.34Å
684A29.9Very low27.3Very low95 Ų95143 Ų14379%0.78575%0.749SS**G310 helixtrans-69.3-3.5168.300000113.1H682H682-A684 PolarHBondContact O-N 3.43Å
685V27.8Very low27.1Very low107 Ų107150.4 Ų150.465%0.64876%0.761SS**G310 helixtrans-77.9-26.1178.2179.60000112.1S683 K687S683-V685 PolarHBondContact O-N 3.34Å; V685-K687 PolarHBondContact O-N 3.08Å
686S30.8Very low27Very low89 Ų89156.6 Ų156.662%0.62277%0.771SS**G310 helixtrans-82.4-4.2-174.2-152.10000115.2
687K29.1Very low26.9Very low187 Ų187152 Ų15281%0.81376%0.763SS**G310 helixtrans-101.2-3.5178-78.2-173.3178.1179.60115V685V685-K687 PolarHBondContact O-N 3.08Å
688R27.1Very low26.8Very low209 Ų209154 Ų15479%0.78977%0.766SS**THydrogen-bonded Turntrans-92.5-23.2178.2-134170.293175.85.4113.9
689W26.3Very low26.9Very low220 Ų220149 Ų14983%0.83376%0.756SS**SBendtrans-83.2-19.2-179.9-68.671.3000112.9
690A27.4Very low26.7Very low82 Ų82155.3 Ų155.368%0.67877%0.766SS**THydrogen-bonded Turntrans-85.2-7.3-176.200000115.2
691S29.9Very low26.3Very low85 Ų85156.8 Ų156.859%0.59477%0.774SS**THydrogen-bonded Turntrans-110.23.4-176.455.30000115.6
692M25.7Very low26.2Very low169 Ų169154.8 Ų154.883%0.83377%0.767SS**  trans-95.88171.5-85.1-162.5-69.500115L694M692-L694 PolarHBondContact O-N 3.09Å
693R25.4Very low25.8Very low238 Ų238158.2 Ų158.290%0.89877%0.773SS**  trans-72.362.9157.5-81.8-175-179.9175.1-1110.2R695R693-R695 PolarHBondContact O-N 3.45Å
694L26.1Very low25.4Very low154 Ų154159.4 Ų159.481%0.80679%0.787SS**  trans-88.195.6164-12377.2000108.2M692 R696M692-L694 PolarHBondContact O-N 3.09Å; L694-R696 PolarHBondContact O-N 2.95Å
695R22.7Very low25Very low229 Ų229163.7 Ų163.786%0.86479%0.788SS**  trans-11.3104.3158.7-64.4-176.7171.9-166.3-4.5114.1R693 S697R693-R695 PolarHBondContact O-N 3.45Å; R695-S697 PolarHBondContact O-N 2.85Å; R695-S697 VanDerWaalsContact O-N 3.08Å
696R22.5Very low24.8Very low254 Ų254164.3 Ų164.396%0.95879%0.794SS**  trans-72.680.3149.2-76.2-179.9163.3-177.8-4.5107.4L694 N698L694-R696 PolarHBondContact O-N 2.95Å; R696-N698 PolarHBondContact O-N 2.78Å
697S24.2Very low24.4Very low93 Ų93169.9 Ų169.965%0.6581%0.807SS**  trans-85.4108.816954.40000109.6R695R695-S697 PolarHBondContact O-N 2.85Å; R695-S697 VanDerWaalsContact O-N 3.08Å
698N23.8Very low23.9Very low143 Ų143167.6 Ų167.677%0.76581%0.809SS**  trans42.986.8146.1-64.9-8000117.4R696 R700R696-N698 PolarHBondContact O-N 2.78Å; N698-R700 PolarHBondContact O-N 3.36Å; N698-R700 VanDerWaalsContact O-N 3.15Å
699I24.7Very low23.8Very low152 Ų152163.1 Ų163.178%0.77981%0.81SS**  trans-71.697.6152.7-68.4170.8000107L701I699-L701 PolarHBondContact O-N 3.03Å; I699-L701 VanDerWaalsContact O-N 3.17Å
700R22.1Very low23.5Very low230 Ų230162 Ų16287%0.86881%0.814SS**  trans-69.9104.3165.9-83.6-179.8175.2173.3-1.2108.4N698 S702N698-R700 PolarHBondContact O-N 3.36Å; N698-R700 VanDerWaalsContact O-N 3.15Å; R700-S702 PolarHBondContact O-N 3.47Å
701L22.2Very low23.4Very low160 Ų160163.7 Ų163.784%0.83882%0.821SS**  trans-64.898.8166.6-80.2108.4000109.7I699 R703I699-L701 PolarHBondContact O-N 3.03Å; I699-L701 VanDerWaalsContact O-N 3.17Å; L701-R703 PolarHBondContact O-N 3.08Å
702S23Very low23Very low113 Ų113170.2 Ų170.279%0.7984%0.838SS**  trans-75.9105.2166.159.10000109.5R700 A704R700-S702 PolarHBondContact O-N 3.47Å; S702-A704 PolarHBondContact O-N 3.22Å
703R20Very low22.8Very low241 Ų241166 Ų16691%0.90984%0.839SS**  trans-52.6105.1169.1-176.5151.9157.298.7-14.1111.6L701L701-R703 PolarHBondContact O-N 3.08Å
704A23.2Very low22.6Very low97 Ų97159.3 Ų159.380%0.80283%0.834SS**  trans-108.5118.116800000110S702S702-A704 PolarHBondContact O-N 3.22Å
705K21.5Very low22.3Very low185 Ų185157.3 Ų157.380%0.80483%0.833SS**PPolyproline II helixtrans-65156.9178.7-99.6177.1173.4177.30112.9
706P22.9Very low22.4Very low120 Ų120154.3 Ų154.378%0.77983%0.832SS**PPolyproline II helixtrans-79.9140.5-167.733-33.4000112.1
707K22.3Very low22.3Very low206 Ų206148 Ų14890%0.89683%0.827SS**PPolyproline II helixtrans-100.7118.7167.6-79.6-175.7176.5178.90109.7
708T19.1Very low22.2Very low139 Ų139146.9 Ų146.985%0.85383%0.831SS**PPolyproline II helixtrans-64.9126.4163.449.10000110.6
709S25Very low22.2Very low116 Ų116146.3 Ų146.381%0.81183%0.832SS**  trans-163.8117.5149.554.70000110.2
710E19.9Very low22.2Very low197 Ų197144 Ų14492%0.92184%0.836SS**  trans-63.8138.8170.1-62.4163.6126.200111.2
711S25.3Very low22.3Very low117 Ų117140.8 Ų140.882%0.81883%0.831SS**  trans-156.5119.4147.556.80000110
712K21Very low22.6Very low221 Ų221140.1 Ų140.196%0.96183%0.834SS**  trans-62.1138.4173.2-70.5168.9171.61740111.3
713G22.4Very low23.3Very low82 Ų82139.6 Ų139.685%0.84583%0.825SS**  trans-161.2110.6164.900000109
714A20.7Very low24.4Very low97 Ų97133.4 Ų133.480%0.80281%0.811SS**  trans-83.9155.4-173.600000112.9
715S20.9Very low25.6Very low112 Ų112133.1 Ų133.178%0.78380%0.803SS**  trans51.2121.2155.6-72.50000119.4
716I23.4Very low26.5Very low165 Ų165128.8 Ų128.885%0.84679%0.788SS**  -167.4118.8105.5-85.4146.1000106.8
717S20.9Very low28Very low122 Ų122123.9 Ų123.985%0.85376%0.758SS**  trans-72.5122.2166.852.60000109.2
718G22.7Very low29.4Very low70 Ų70116.3 Ų116.372%0.72273%0.734SS**  trans-133.3105.3166.100000107.6
719T22.6Very low31.1Very low130 Ų130110.5 Ų110.580%0.79870%0.7SS**  trans-67133.9-179.730.70000110.8
720A26.2Very low32.6Very low105 Ų105108.7 Ų108.787%0.86868%0.678SS**  trans-120.4118.8175.100000107.3
721E24.1Very low34.6Very low162 Ų162103.5 Ų103.576%0.75766%0.657SS**  trans-117.5130.4-173.9-67.4167.1-178.200107.7
722T28.2Very low36.2Very low145 Ų14599.1 Ų99.189%0.8963%0.628SS**  trans160.546.7161.841.30000112.5
723V37.5Very low38.2Very low102 Ų10288.6 Ų88.662%0.61858%0.582SS**  trans-125.228.4173.2-161.90000110.5S725 A727V723-S725 PolarHBondContact O-N 2.94Å; V723-A727 HydrophobicContact CB-CB 3.74Å; V723-A727 HydrophobicContact CG1-CB 3.65Å; V723-A727 WeakPolarHBondContact O-CA 2.99Å; V723-A727 WeakPolarHBondContact O-CB 3.41Å; V723-A727 PolarHBondContact O-N 3.28Å
724D43.3Very low40.1Very low112 Ų11289.2 Ų89.260%0.59956%0.562SS**Hα-helixtrans-74.9-26.6-147.4-122.71.6000116.8A728D724-A728 WeakPolarHBondContact O-CA 3.31Å; D724-A728 WeakPolarHBondContact O-CB 3.46Å; D724-A728 PolarHBondContact O-N 3.28Å
725S47Very low42.1Very low91 Ų9187 Ų8764%0.63654%0.543SS*.Hα-helixtrans-83.7-54.5-179.4-167.60000112.9V723 A727 A728 A729V723-S725 PolarHBondContact O-N 2.94Å; S725-A727 VanDerWaalsContact C-N 3.32Å; S725-A727 PolarHBondContact O-N 3.47Å; S725-A728 PolarHBondContact O-N 3.29Å; S725-A729 WeakPolarHBondContact O-CB 2.94Å; S725-A729 PolarHBondContact O-N 2.96Å
726D41.3Very low43.7Very low93 Ų9381.8 Ų81.850%0.49751%0.506SS..Hα-helixtrans-65.6-38.4175.3-77.4-19.3000110.5E730 H772D726-E730 VanDerWaalsContact O-CB 3.26Å; D726-E730 WeakPolarHBondContact O-CB 3.44Å; D726-E730 WeakPolarHBondContact O-CG 3.24Å; D726-E730 PolarHBondContact O-N 2.79Å; D726-H772 IonicContact OD1-CE1 3.47Å; D726-H772 IonicContact OD1-ND1 3.93Å; D726-H772 PolarHBondContact OD1-ND1 3.43Å
727A53.7Low45.1Very low17 Ų1775.4 Ų75.414%0.1448%0.475CS..Hα-helixtrans-73.7-30.5173.500000112.6V723 S725 N731V723-A727 HydrophobicContact CB-CB 3.74Å; V723-A727 HydrophobicContact CG1-CB 3.65Å; V723-A727 WeakPolarHBondContact O-CA 2.99Å; V723-A727 WeakPolarHBondContact O-CB 3.41Å; V723-A727 PolarHBondContact O-N 3.28Å; S725-A727 VanDerWaalsContact C-N 3.32Å; S725-A727 PolarHBondContact O-N 3.47Å; A727-N731 WeakPolarHBondContact O-CA 3.15Å; A727-N731 WeakPolarHBondContact O-CB 2.99Å; A727-N731 PolarHBondContact O-N 2.73Å; A727-N731 PolarHBondContact O-ND2 3.49Å; A727-N731 PolarHBondContact O-OD1 2.72Å
728A53Low46.7Very low48 Ų4873.4 Ų73.440%0.39746%0.461SS..Hα-helixtrans-68.6-42.2172.600000111D724 S725 N731 A732D724-A728 WeakPolarHBondContact O-CA 3.31Å; D724-A728 WeakPolarHBondContact O-CB 3.46Å; D724-A728 PolarHBondContact O-N 3.28Å; S725-A728 PolarHBondContact O-N 3.29Å; A728-N731 PolarHBondContact O-N 2.82Å; A728-A732 WeakPolarHBondContact O-CB 3.33Å; A728-A732 PolarHBondContact O-N 2.67Å
729A54.7Low47.9Very low16 Ų1673.8 Ų73.813%0.13245%0.447CS..Hα-helixtrans-60.6-51.2173.800000110.3S725 N731 A732 L733 V773S725-A729 WeakPolarHBondContact O-CB 2.94Å; S725-A729 PolarHBondContact O-N 2.96Å; A729-N731 VanDerWaalsContact C-N 3.34Å; A729-N731 PolarHBondContact O-N 3Å; A729-A732 PolarHBondContact O-N 3.2Å; A729-L733 VanDerWaalsContact O-CB 3.28Å; A729-L733 WeakPolarHBondContact O-CB 2.91Å; A729-L733 PolarHBondContact O-N 2.88Å; A729-V773 HydrophobicContact CB-CG2 4.21Å
730E55.6Low49.2Very low78 Ų7868.8 Ų68.836%0.36442%0.415SS..Hα-helixtrans-62.2-36.2174.8-79.6-168.3-17800113D726 L733 K734 A776D726-E730 VanDerWaalsContact O-CB 3.26Å; D726-E730 WeakPolarHBondContact O-CB 3.44Å; D726-E730 WeakPolarHBondContact O-CG 3.24Å; D726-E730 PolarHBondContact O-N 2.79Å; E730-L733 PolarHBondContact O-N 3.42Å; E730-K734 WeakPolarHBondContact O-CB 3.39Å; E730-K734 WeakPolarHBondContact O-CD 3.35Å; E730-K734 WeakPolarHBondContact O-CG 3.11Å; E730-K734 PolarHBondContact O-N 2.92Å; E730-K734 IonicContact OE2-NZ 2.68Å; E730-K734 PolarHBondContact OE2-NZ 3.01Å; E730-A776 HydrophobicContact CG-CB 4.33Å
731N62Low50Low89 Ų8967.5 Ų67.548%0.47640%0.404SS..Hα-helixtrans-75.3-40.2-178.8-74.3-21.7000110.8A727 A728 A729 L733 K734 A735A727-N731 WeakPolarHBondContact O-CA 3.15Å; A727-N731 WeakPolarHBondContact O-CB 2.99Å; A727-N731 PolarHBondContact O-N 2.73Å; A727-N731 PolarHBondContact O-ND2 3.49Å; A727-N731 PolarHBondContact O-OD1 2.72Å; A728-N731 PolarHBondContact O-N 2.82Å; A729-N731 VanDerWaalsContact C-N 3.34Å; A729-N731 PolarHBondContact O-N 3Å; N731-L733 VanDerWaalsContact C-N 3.27Å; N731-L733 PolarHBondContact O-N 3.02Å; N731-K734 PolarHBondContact O-N 2.74Å; N731-A735 VanDerWaalsContact O-CB 3.31Å; N731-A735 WeakPolarHBondContact O-CB 3.31Å; N731-A735 PolarHBondContact O-N 3.23Å
732A60Low50.9Low24 Ų2462.7 Ų62.720%0.19839%0.392CS..Hα-helixtrans-60.4-42.917100000109.6A728 A729 A735 L736 L761A728-A732 WeakPolarHBondContact O-CB 3.33Å; A728-A732 PolarHBondContact O-N 2.67Å; A729-A732 PolarHBondContact O-N 3.2Å; A732-A735 PolarHBondContact O-N 3.12Å; A732-L736 WeakPolarHBondContact O-CG 3.45Å; A732-L736 PolarHBondContact O-N 3Å; A732-L736 VanDerWaalsContact O-N 3.16Å; A732-L761 HydrophobicContact CB-CD2 4.42Å
733L61.4Low51.4Low1 Ų158.1 Ų58.11%0.00537%0.369CS..Hα-helixtrans-69.8-39.6176.4-137.875000112.8A729 E730 N731 A735 L736 T737 L761 V773 A776 A777 M780 I852A729-L733 VanDerWaalsContact O-CB 3.28Å; A729-L733 WeakPolarHBondContact O-CB 2.91Å; A729-L733 PolarHBondContact O-N 2.88Å; E730-L733 PolarHBondContact O-N 3.42Å; N731-L733 VanDerWaalsContact C-N 3.27Å; N731-L733 PolarHBondContact O-N 3.02Å; L733-A735 VanDerWaalsContact C-N 3.32Å; L733-A735 PolarHBondContact O-N 3.31Å; L733-L736 HydrophobicContact CD1-CD1 4.1Å; L733-L736 VanDerWaalsContact O-CB 3.32Å; L733-L736 WeakPolarHBondContact O-CB 3.3Å; L733-L736 PolarHBondContact O-N 2.83Å; L733-L736 VanDerWaalsContact O-N 3.13Å; L733-T737 PolarHBondContact O-N 2.64Å; L733-T737 VanDerWaalsContact O-N 3.16Å; L733-T737 PolarHBondContact O-OG1 3.35Å; L733-L761 HydrophobicContact CD1-CD2 4.13Å; L733-V773 HydrophobicContact CD1-CG1 4.11Å; L733-A776 HydrophobicContact CD2-CB 4Å; L733-A777 VanDerWaalsContact CD2-CA 3.48Å; L733-A777 HydrophobicContact CD2-CB 3.94Å; L733-M780 HydrophobicContact CB-CE 3.97Å; L733-M780 HydrophobicContact CB-SD 3.72Å; L733-M780 HydrophobicContact CD2-CE 3.79Å; L733-M780 HydrophobicContact CD2-CG 4.46Å; L733-M780 HydrophobicContact CD2-SD 3.69Å; L733-M780 HydrophobicContact CG-CE 3.75Å; L733-M780 HydrophobicContact CG-SD 3.97Å; L733-I852 HydrophobicContact CD1-CD1 3.86Å; L733-I852 HydrophobicContact CD1-CG1 4.37Å; L733-I852 HydrophobicContact CD2-CD1 3.94Å; L733-I852 HydrophobicContact CD2-CG1 3.96Å; L733-I852 HydrophobicContact CG-CD1 3.57Å; L733-I852 HydrophobicContact CG-CG1 4.15Å
734K62.8Low51.2Low95 Ų9557.4 Ų57.441%0.41337%0.374SS..Hα-helixtrans-65.1-34.9173.6-78165.5-168.1159.20111.8E730 N731 L736 T737 S738 M780E730-K734 WeakPolarHBondContact O-CB 3.39Å; E730-K734 WeakPolarHBondContact O-CD 3.35Å; E730-K734 WeakPolarHBondContact O-CG 3.11Å; E730-K734 PolarHBondContact O-N 2.92Å; E730-K734 IonicContact OE2-NZ 2.68Å; E730-K734 PolarHBondContact OE2-NZ 3.01Å; N731-K734 PolarHBondContact O-N 2.74Å; K734-L736 VanDerWaalsContact C-N 3.29Å; K734-T737 WeakPolarHBondContact CA-OG1 3.36Å; K734-T737 PolarHBondContact O-N 2.88Å; K734-T737 PolarHBondContact O-OG1 3.03Å; K734-T737 VanDerWaalsContact O-OG1 3.07Å; K734-S738 PolarHBondContact O-N 3.2Å; K734-M780 HydrophobicContact CG-SD 4.15Å
735A61.9Low50.8Low49 Ų4955.4 Ų55.441%0.40537%0.373SS..Hα-helixtrans-63.5-38.8172.300000110.6N731 A732 L733 T737N731-A735 VanDerWaalsContact O-CB 3.31Å; N731-A735 WeakPolarHBondContact O-CB 3.31Å; N731-A735 PolarHBondContact O-N 3.23Å; A732-A735 PolarHBondContact O-N 3.12Å; L733-A735 VanDerWaalsContact C-N 3.32Å; L733-A735 PolarHBondContact O-N 3.31Å; A735-T737 VanDerWaalsContact C-N 3.31Å; A735-T737 PolarHBondContact O-N 3.18Å
736L56Low49.9Very low4 Ų459 Ų592%0.02138%0.38CS..Hα-helixtrans-63.7-32.3174.2-64.6174.1000113.3A732 L733 K734 F758 L761 V845 R849A732-L736 WeakPolarHBondContact O-CG 3.45Å; A732-L736 PolarHBondContact O-N 3Å; A732-L736 VanDerWaalsContact O-N 3.16Å; L733-L736 HydrophobicContact CD1-CD1 4.1Å; L733-L736 VanDerWaalsContact O-CB 3.32Å; L733-L736 WeakPolarHBondContact O-CB 3.3Å; L733-L736 PolarHBondContact O-N 2.83Å; L733-L736 VanDerWaalsContact O-N 3.13Å; K734-L736 VanDerWaalsContact C-N 3.29Å; L736-F758 HydrophobicContact CD2-CE1 4.01Å; L736-F758 HydrophobicContact CD2-CZ 4.21Å; L736-F758 HydrophobicContact CG-CE1 4.27Å; L736-L761 HydrophobicContact CD1-CD1 4.06Å; L736-V845 HydrophobicContact CD2-CG1 3.48Å; L736-V845 VanDerWaalsContact CD2-CG1 3.48Å; L736-R849 HydrophobicContact CB-CG 4.33Å; L736-R849 PolarHBondContact O-NE 3.41Å; L736-R849 PolarHBondContact O-NH2 3.27Å
737T52.4Low49.5Very low31 Ų3163.6 Ų63.619%0.1940%0.395CS..Hα-helixtrans-88.8-27.5178.548.50000114.8L733 K734 A735 D739 L740 A741 M780 L784L733-T737 PolarHBondContact O-N 2.64Å; L733-T737 VanDerWaalsContact O-N 3.16Å; L733-T737 PolarHBondContact O-OG1 3.35Å; K734-T737 WeakPolarHBondContact CA-OG1 3.36Å; K734-T737 PolarHBondContact O-N 2.88Å; K734-T737 PolarHBondContact O-OG1 3.03Å; K734-T737 VanDerWaalsContact O-OG1 3.07Å; A735-T737 VanDerWaalsContact C-N 3.31Å; A735-T737 PolarHBondContact O-N 3.18Å; T737-D739 PolarHBondContact O-N 3.42Å; T737-L740 WeakPolarHBondContact O-CA 3.44Å; T737-L740 WeakPolarHBondContact O-CB 3.35Å; T737-L740 PolarHBondContact O-N 2.93Å; T737-A741 PolarHBondContact O-N 2.69Å; T737-M780 HydrophobicContact CG2-CE 3.44Å; T737-M780 VanDerWaalsContact CG2-CE 3.44Å; T737-L784 HydrophobicContact CG2-CD2 4.49Å
738S55.1Low48.3Very low79 Ų7972.9 Ų72.955%0.55244%0.436SS*.Hα-helixtrans-53.9-41.8169.8173.20000110.6K734 L740 A741 A742K734-S738 PolarHBondContact O-N 3.2Å; S738-L740 VanDerWaalsContact C-N 3.29Å; S738-L740 PolarHBondContact O-N 3.12Å; S738-A741 PolarHBondContact O-N 3.17Å; S738-A742 PolarHBondContact O-N 2.81Å
739D48Very low47.1Very low79 Ų7973.5 Ų73.542%0.42245%0.447SS..Hα-helixtrans-67.2-28.3173.3-78.5-8.4000113.2T737 A742 A743 R849T737-D739 PolarHBondContact O-N 3.42Å; D739-A742 PolarHBondContact O-N 3.4Å; D739-A743 VanDerWaalsContact O-CB 3.23Å; D739-A743 WeakPolarHBondContact O-CB 3.38Å; D739-A743 PolarHBondContact O-N 3.48Å; D739-R849 IonicContact OD2-NH2 2.85Å; D739-R849 PolarHBondContact OD2-NH2 2.79Å
740L48.2Very low46.1Very low24 Ų2478 Ų7813%0.12648%0.477CS..Hα-helixtrans-70.5-42.7178.5-152.784.2000111.4T737 S738 A742 A743 A744 L784T737-L740 WeakPolarHBondContact O-CA 3.44Å; T737-L740 WeakPolarHBondContact O-CB 3.35Å; T737-L740 PolarHBondContact O-N 2.93Å; S738-L740 VanDerWaalsContact C-N 3.29Å; S738-L740 PolarHBondContact O-N 3.12Å; L740-A742 VanDerWaalsContact C-N 3.31Å; L740-A743 PolarHBondContact O-N 2.85Å; L740-A744 PolarHBondContact O-N 3.1Å; L740-L784 HydrophobicContact CD2-CD2 3.95Å
741A43.4Very low45Very low78 Ų7881.1 Ų81.165%0.64550%0.497SS*.Hα-helixtrans-65.2-36.4173.900000111.5T737 S738T737-A741 PolarHBondContact O-N 2.69Å; S738-A741 PolarHBondContact O-N 3.17Å
742A43.1Very low43.8Very low61 Ų6185.6 Ų85.650%0.50452%0.515SS..Hα-helixtrans-70.5-38.4174.900000112.6S738 D739 L740 A744 A745S738-A742 PolarHBondContact O-N 2.81Å; D739-A742 PolarHBondContact O-N 3.4Å; L740-A742 VanDerWaalsContact C-N 3.31Å; A742-A744 PolarHBondContact O-N 3.41Å; A742-A745 PolarHBondContact O-N 2.85Å
743A38.1Very low42.6Very low49 Ų4991.5 Ų91.541%0.40554%0.543SS..Hα-helixtrans-70.8-14.7-17700000114.7D739 L740 A745 R803D739-A743 VanDerWaalsContact O-CB 3.23Å; D739-A743 WeakPolarHBondContact O-CB 3.38Å; D739-A743 PolarHBondContact O-N 3.48Å; L740-A743 PolarHBondContact O-N 2.85Å; A743-A745 VanDerWaalsContact C-N 3.32Å; A743-R803 PolarHBondContact O-NH1 2.85Å
744A34.8Very low41.7Very low87 Ų8794.3 Ų94.372%0.71956%0.56SS**THydrogen-bonded Turntrans-75.8-21.716900000112.4L740 A742L740-A744 PolarHBondContact O-N 3.1Å; A742-A744 PolarHBondContact O-N 3.41Å
745A33.6Very low40.6Very low70 Ų7093.9 Ų93.958%0.57956%0.562SS**SBendtrans-102.278.4-177.300000111.3A742 A743A742-A745 PolarHBondContact O-N 2.85Å; A743-A745 VanDerWaalsContact C-N 3.32Å
746E29.6Very low39.7Very low168 Ų16896 Ų9679%0.78557%0.574SS**SBendtrans59.3144.2160.1-60.8-167171.500120.5
747K32.2Very low39.3Very low189 Ų189101.7 Ų101.782%0.82260%0.604SS**  trans75118.3160.4-70.8176.6-176.9173.10118.3G749K747-G749 PolarHBondContact O-N 3.5Å
748E29.3Very low39.3Very low211 Ų211101.3 Ų101.399%0.98660%0.6SS**  trans-46.292.1162.9-61.8175.7153.600111.1
749G26.9Very low39Very low62 Ų62104.6 Ų104.664%0.63960%0.601SS**  trans-132.5114.9175.700000109.2K747 N751K747-G749 PolarHBondContact O-N 3.5Å; G749-N751 PolarHBondContact O-N 2.65Å
750S33.2Very low39.2Very low109 Ų109103.6 Ų103.676%0.76260%0.597SS**  trans-60.696174.152.10000110.6
751N33Very low39.7Very low145 Ų145102.9 Ų102.978%0.77559%0.594SS**  trans-9691168.3-126.213.5000108G749 N753G749-N751 PolarHBondContact O-N 2.65Å; N751-N753 VanDerWaalsContact C-N 3.27Å; N751-N753 PolarHBondContact O-N 3.25Å
752E36.7Very low40.3Very low182 Ų18299.9 Ų99.985%0.8557%0.567SS**  trans-85.915.6-178.6-68.5-170.1154.600113.7V754E752-V754 PolarHBondContact O-N 3.32Å; E752-V754 VanDerWaalsContact O-N 3.15Å
753N35Very low40.9Very low148 Ų148101.6 Ų101.679%0.79156%0.561SS**  trans-92.971.1-177.4-15438.5000111.3N751 D755N751-N753 VanDerWaalsContact C-N 3.27Å; N751-N753 PolarHBondContact O-N 3.25Å; N753-D755 PolarHBondContact O-N 2.95Å
754V41.8Very low41.8Very low61 Ų61101.1 Ų101.137%0.3755%0.553SS.*  trans-77.7104.7168.6-178.30000106.9E752 F758E752-V754 PolarHBondContact O-N 3.32Å; E752-V754 VanDerWaalsContact O-N 3.15Å; V754-F758 HydrophobicContact CG1-CD2 3.62Å; V754-F758 HydrophobicContact CG1-CE2 4.02Å
755D39.8Very low42.5Very low85 Ų85102.6 Ų102.646%0.45554%0.543SS..  trans-59142.2177.1-169.839.6000111N753 N757 F758N753-D755 PolarHBondContact O-N 2.95Å; D755-N757 PolarHBondContact O-N 2.92Å; D755-N757 PolarHBondContact OD2-ND2 3.38Å; D755-F758 HydrophobicContact CB-CE2 4.17Å; D755-F758 WeakPolarHBondContact O-CD2 3.38Å; D755-F758 WeakPolarHBondContact O-CE2 3.29Å
756S44.4Very low43.2Very low94 Ų94102.4 Ų102.466%0.65754%0.535SS*.G310 helixtrans-68.64.9-170.544.30000115.7
757N46.9Very low44.2Very low123 Ų12395.2 Ų95.266%0.65851%0.506SS*.G310 helixtrans-87.22.2-174.2-75.5-37.1000114.8D755D755-N757 PolarHBondContact O-N 2.92Å; D755-N757 PolarHBondContact OD2-ND2 3.38Å
758F51.9Low45.1Very low23 Ų2389.1 Ų89.110%0.10149%0.485CS..G310 helixtrans-91-3.1-170.5-63.6-59.6000116.3L736 V754 D755 T760 L761 V845L736-F758 HydrophobicContact CD2-CE1 4.01Å; L736-F758 HydrophobicContact CD2-CZ 4.21Å; L736-F758 HydrophobicContact CG-CE1 4.27Å; V754-F758 HydrophobicContact CG1-CD2 3.62Å; V754-F758 HydrophobicContact CG1-CE2 4.02Å; D755-F758 HydrophobicContact CB-CE2 4.17Å; D755-F758 WeakPolarHBondContact O-CD2 3.38Å; D755-F758 WeakPolarHBondContact O-CE2 3.29Å; F758-T760 PolarHBondContact O-N 3.49Å; F758-L761 HydrophobicContact CB-CD1 4.04Å; F758-L761 HydrophobicContact CD1-CD1 3.41Å; F758-L761 VanDerWaalsContact CD1-CD1 3.41Å; F758-L761 HydrophobicContact CD1-CG 4.25Å; F758-L761 HydrophobicContact CE1-CD1 4.26Å; F758-L761 HydrophobicContact CG-CD1 4.11Å; F758-L761 PolarHBondContact O-N 3.28Å; F758-V845 HydrophobicContact CB-CG2 3.52Å; F758-V845 HydrophobicContact CD1-CG2 4.16Å; F758-V845 HydrophobicContact CD2-CG2 3.86Å; F758-V845 HydrophobicContact CG-CG2 3.58Å
759R49.9Very low46.5Very low149 Ų14985.5 Ų85.556%0.56246%0.463SS*.THydrogen-bonded Turntrans-55.5-16.3-175.8-96.4-178142.8130.3-0.2115.6E837 E841R759-E837 IonicContact CZ-OE2 2.7Å; R759-E837 IonicContact NH2-OE1 3.58Å; R759-E837 IonicContact NH2-OE2 2.89Å; R759-E837 PolarHBondContact NH2-OE2 2.86Å; R759-E841 HydrophobicContact CG-CG 4.42Å; R759-E841 IonicContact CZ-OE1 3.05Å; R759-E841 IonicContact NE-OE1 2.84Å
760T51.6Low48.5Very low58 Ų5884 Ų8436%0.35644%0.44SS..THydrogen-bonded Turntrans-129.824.7-170-24.90000113.7F758 Y763 K765 N770F758-T760 PolarHBondContact O-N 3.49Å; T760-Y763 CarbonylContact C-O 3.59Å; T760-Y763 VanDerWaalsContact CG2-O 3.3Å; T760-Y763 WeakPolarHBondContact CG2-O 3.49Å; T760-K765 HydrophobicContact CG2-CG 4.08Å; T760-N770 PolarHBondContact O-ND2 2.83Å
761L59.2Low50.1Low9 Ų984.6 Ų84.65%0.04743%0.431CS..SBendtrans-68.5-63.3-177.2-94.5166.4000112.2A732 L733 L736 F758 N770 V773 V845A732-L761 HydrophobicContact CB-CD2 4.42Å; L733-L761 HydrophobicContact CD1-CD2 4.13Å; L736-L761 HydrophobicContact CD1-CD1 4.06Å; F758-L761 HydrophobicContact CB-CD1 4.04Å; F758-L761 HydrophobicContact CD1-CD1 3.41Å; F758-L761 VanDerWaalsContact CD1-CD1 3.41Å; F758-L761 HydrophobicContact CD1-CG 4.25Å; F758-L761 HydrophobicContact CE1-CD1 4.26Å; F758-L761 HydrophobicContact CG-CD1 4.11Å; F758-L761 PolarHBondContact O-N 3.28Å; L761-N770 VanDerWaalsContact O-CB 3.29Å; L761-N770 WeakPolarHBondContact O-CB 3.5Å; L761-N770 PolarHBondContact O-ND2 2.88Å; L761-V773 HydrophobicContact CD2-CG1 4.07Å; L761-V773 HydrophobicContact CD2-CG2 4.3Å; L761-V773 VanDerWaalsContact O-CB 3.32Å; L761-V773 WeakPolarHBondContact O-CB 3.41Å; L761-V773 WeakPolarHBondContact O-CG1 3.44Å; L761-V773 VanDerWaalsContact O-CG2 3.22Å; L761-V773 WeakPolarHBondContact O-CG2 3.4Å; L761-V845 HydrophobicContact CD1-CG2 4.37Å
762L56.2Low51.8Low15 Ų1582.8 Ų82.88%0.07942%0.418CS..SBendtrans-84.3-34.8-171.1-68.7178.8000113.4Y769 N770 A847 L851L762-Y769 WeakPolarHBondContact O-CA 3.38Å; L762-N770 PolarHBondContact O-N 3Å; L762-A847 HydrophobicContact CD1-CB 3.58Å; L762-L851 HydrophobicContact CD2-CD1 3.3Å
763Y54Low53.3Low96 Ų9674.4 Ų74.438%0.37638%0.379SS..BIsolated β-bridgetrans-116137.8-179.1-60.1-77.9000109.2T760 T768 Y769T760-Y763 CarbonylContact C-O 3.59Å; T760-Y763 VanDerWaalsContact CG2-O 3.3Å; T760-Y763 WeakPolarHBondContact CG2-O 3.49Å; Y763-T768 CarbonylContact C-O 3.55Å; Y763-T768 WeakPolarHBondContact CA-O 3.38Å; Y763-Y769 HydrophobicContact CD1-CD1 4.24Å; Y763-Y769 HydrophobicContact CD1-CE1 4.4Å; Y763-Y769 AromaticContact CE1-CD1 3.75Å; Y763-Y769 HydrophobicContact CE1-CD1 3.75Å; Y763-Y769 AromaticContact CE1-CE1 3.48Å; Y763-Y769 HydrophobicContact CE1-CE1 3.48Å; Y763-Y769 VanDerWaalsContact CE1-CE1 3.48Å; Y763-Y769 HydrophobicContact CE1-CG 4.41Å; Y763-Y769 AromaticContact CE1-CZ 3.94Å; Y763-Y769 AromaticContact CZ-CE1 3.78Å
764T57.8Low54.7Low39 Ų3969 Ų6924%0.23935%0.35CS..  trans-61.8161.516163.90000109T766 G767 T768 N770T764-T766 PolarHBondContact O-N 3.44Å; T764-T766 VanDerWaalsContact O-N 3.12Å; T764-T766 PolarHBondContact OG1-N 3.16Å; T764-T766 PolarHBondContact OG1-OG1 3.42Å; T764-G767 WeakPolarHBondContact O-CA 3.24Å; T764-G767 PolarHBondContact O-N 3.02Å; T764-T768 WeakPolarHBondContact CG2-OG1 3.47Å; T764-T768 PolarHBondContact N-O 3.47Å; T764-T768 PolarHBondContact OG1-N 3.49Å; T764-T768 VanDerWaalsContact OG1-N 3.1Å; T764-T768 PolarHBondContact OG1-O 2.91Å; T764-T768 PolarHBondContact OG1-OG1 3.47Å; T764-N770 HydrophobicContact CG2-CB 4.27Å
765K50.5Low55.8Low118 Ų11873.2 Ų73.251%0.51336%0.363SS..THydrogen-bonded Turntrans-60.7-20.8173.5-74.5-170.7175.3-171.90113.4D553 T760 G767D553-K765 IonicContact OD1-NZ 3.57Å; D553-K765 PolarHBondContact OD1-NZ 2.79Å; D553-K765 WeakPolarHBondContact OD2-CD 3.29Å; D553-K765 IonicContact OD2-NZ 2.89Å; T760-K765 HydrophobicContact CG2-CG 4.08Å; K765-G767 PolarHBondContact O-N 2.71Å
766T47.7Very low57.1Low66 Ų6669.7 Ų69.741%0.40535%0.345SS..THydrogen-bonded Turntrans-80.93172.653.70000113.1T764 T768T764-T766 PolarHBondContact O-N 3.44Å; T764-T766 VanDerWaalsContact O-N 3.12Å; T764-T766 PolarHBondContact OG1-N 3.16Å; T764-T766 PolarHBondContact OG1-OG1 3.42Å; T766-T768 VanDerWaalsContact C-N 3.3Å; T766-T768 PolarHBondContact O-N 3.36Å
767G49.6Very low58.3Low18 Ų1865.3 Ų65.319%0.18632%0.315CS..SBendtrans77.49.2177.100000114.9T764 K765T764-G767 WeakPolarHBondContact O-CA 3.24Å; T764-G767 PolarHBondContact O-N 3.02Å; K765-G767 PolarHBondContact O-N 2.71Å
768T52.5Low59.1Low61 Ų6163.5 Ų63.537%0.37430%0.302SS..SBendtrans-85.1158.4172.764.90000110Y763 T764 T766 N770Y763-T768 CarbonylContact C-O 3.55Å; Y763-T768 WeakPolarHBondContact CA-O 3.38Å; T764-T768 WeakPolarHBondContact CG2-OG1 3.47Å; T764-T768 PolarHBondContact N-O 3.47Å; T764-T768 PolarHBondContact OG1-N 3.49Å; T764-T768 VanDerWaalsContact OG1-N 3.1Å; T764-T768 PolarHBondContact OG1-O 2.91Å; T764-T768 PolarHBondContact OG1-OG1 3.47Å; T766-T768 VanDerWaalsContact C-N 3.3Å; T766-T768 PolarHBondContact O-N 3.36Å; T768-N770 PolarHBondContact O-N 2.75Å
769Y57Low59.8Low135 Ų13566.1 Ų66.153%0.52932%0.322SS..BIsolated β-bridgetrans-60.9139.4171.4-72.3-71.8000110.7L762 Y763 E771 I774L762-Y769 WeakPolarHBondContact O-CA 3.38Å; Y763-Y769 HydrophobicContact CD1-CD1 4.24Å; Y763-Y769 HydrophobicContact CD1-CE1 4.4Å; Y763-Y769 AromaticContact CE1-CD1 3.75Å; Y763-Y769 HydrophobicContact CE1-CD1 3.75Å; Y763-Y769 AromaticContact CE1-CE1 3.48Å; Y763-Y769 HydrophobicContact CE1-CE1 3.48Å; Y763-Y769 VanDerWaalsContact CE1-CE1 3.48Å; Y763-Y769 HydrophobicContact CE1-CG 4.41Å; Y763-Y769 AromaticContact CE1-CZ 3.94Å; Y763-Y769 AromaticContact CZ-CE1 3.78Å; Y769-E771 PolarHBondContact O-N 2.87Å; Y769-I774 HydrophobicContact CD1-CD1 4.48Å; Y769-I774 HydrophobicContact CG-CD1 4.37Å
770N69.8Low60.7Low29 Ų2960 Ų6016%0.15530%0.3CS..  trans-83.491176-171.7-18.9000109.4T760 L761 L762 T764 T768 H772 V773 I774T760-N770 PolarHBondContact O-ND2 2.83Å; L761-N770 VanDerWaalsContact O-CB 3.29Å; L761-N770 WeakPolarHBondContact O-CB 3.5Å; L761-N770 PolarHBondContact O-ND2 2.88Å; L762-N770 PolarHBondContact O-N 3Å; T764-N770 HydrophobicContact CG2-CB 4.27Å; T768-N770 PolarHBondContact O-N 2.75Å; N770-H772 PolarHBondContact O-N 3.31Å; N770-H772 VanDerWaalsContact O-N 3.15Å; N770-H772 PolarHBondContact OD1-N 3.44Å; N770-V773 HydrophobicContact CB-CB 4.18Å; N770-V773 HydrophobicContact CB-CG2 4.23Å; N770-V773 WeakPolarHBondContact ND2-CG2 3.41Å; N770-V773 PolarHBondContact O-N 2.65Å; N770-V773 PolarHBondContact OD1-N 2.82Å; N770-I774 PolarHBondContact O-N 3.41Å
771E67.3Low61.5Low123 Ų12357.2 Ų57.258%0.57528%0.283SS*.Hα-helixtrans-55.5-31.5-177.8-67.3-56.7131.300113.5Y769 I774 K775Y769-E771 PolarHBondContact O-N 2.87Å; E771-I774 PolarHBondContact O-N 3.31Å; E771-K775 VanDerWaalsContact O-CB 3.28Å; E771-K775 WeakPolarHBondContact O-CB 3.48Å; E771-K775 PolarHBondContact O-N 2.93Å
772H67.5Low61.8Low106 Ų10662.5 Ų62.549%0.49131%0.305SS..Hα-helixtrans-66-40.2176.2-69-93.7000111.6D726 N770 K775 A776D726-H772 IonicContact OD1-CE1 3.47Å; D726-H772 IonicContact OD1-ND1 3.93Å; D726-H772 PolarHBondContact OD1-ND1 3.43Å; N770-H772 PolarHBondContact O-N 3.31Å; N770-H772 VanDerWaalsContact O-N 3.15Å; N770-H772 PolarHBondContact OD1-N 3.44Å; H772-K775 PolarHBondContact O-N 2.84Å; H772-A776 WeakPolarHBondContact O-CB 3.31Å; H772-A776 PolarHBondContact O-N 2.74Å
773V68.4Low62.5Low6 Ų665.4 Ų65.44%0.03633%0.327CS..Hα-helixtrans-70.5-39.3177.5172.30000110.6A729 L733 L761 N770 A776 A777A729-V773 HydrophobicContact CB-CG2 4.21Å; L733-V773 HydrophobicContact CD1-CG1 4.11Å; L761-V773 HydrophobicContact CD2-CG1 4.07Å; L761-V773 HydrophobicContact CD2-CG2 4.3Å; L761-V773 VanDerWaalsContact O-CB 3.32Å; L761-V773 WeakPolarHBondContact O-CB 3.41Å; L761-V773 WeakPolarHBondContact O-CG1 3.44Å; L761-V773 VanDerWaalsContact O-CG2 3.22Å; L761-V773 WeakPolarHBondContact O-CG2 3.4Å; N770-V773 HydrophobicContact CB-CB 4.18Å; N770-V773 HydrophobicContact CB-CG2 4.23Å; N770-V773 WeakPolarHBondContact ND2-CG2 3.41Å; N770-V773 PolarHBondContact O-N 2.65Å; N770-V773 PolarHBondContact OD1-N 2.82Å; V773-A776 PolarHBondContact O-N 2.98Å; V773-A777 WeakPolarHBondContact O-CB 3.15Å; V773-A777 PolarHBondContact O-N 2.81Å
774I64.8Low63.2Low36 Ų3662.1 Ų62.119%0.18532%0.316CS..Hα-helixtrans-61.7-47.3173.7-64.3173.5000110.4Y769 N770 E771 A777 K778Y769-I774 HydrophobicContact CD1-CD1 4.48Å; Y769-I774 HydrophobicContact CG-CD1 4.37Å; N770-I774 PolarHBondContact O-N 3.41Å; E771-I774 PolarHBondContact O-N 3.31Å; I774-A777 WeakPolarHBondContact O-CB 3.21Å; I774-A777 PolarHBondContact O-N 3.33Å; I774-K778 WeakPolarHBondContact O-CG 3.45Å; I774-K778 PolarHBondContact O-N 2.95Å
775K64.5Low63.9Low149 Ų14962.2 Ų62.265%0.64831%0.313SS*.Hα-helixtrans-65.4-42.3178.8-170.8176.4-177.51780112.4E771 H772 A777 K778 C779E771-K775 VanDerWaalsContact O-CB 3.28Å; E771-K775 WeakPolarHBondContact O-CB 3.48Å; E771-K775 PolarHBondContact O-N 2.93Å; H772-K775 PolarHBondContact O-N 2.84Å; K775-A777 VanDerWaalsContact C-N 3.33Å; K775-K778 PolarHBondContact O-N 3.13Å; K775-C779 PolarHBondContact O-N 3.41Å; K775-C779 PolarHBondContact O-SG 3.12Å; K775-C779 VanDerWaalsContact O-SG 3.37Å
776A68.4Low64.8Low10 Ų1059.8 Ų59.88%0.08332%0.315CS..Hα-helixtrans-63.2-40.3174.800000111.4E730 L733 H772 V773 C779 M780E730-A776 HydrophobicContact CG-CB 4.33Å; L733-A776 HydrophobicContact CD2-CB 4Å; H772-A776 WeakPolarHBondContact O-CB 3.31Å; H772-A776 PolarHBondContact O-N 2.74Å; V773-A776 PolarHBondContact O-N 2.98Å; A776-C779 PolarHBondContact O-N 3.09Å; A776-M780 WeakPolarHBondContact O-CB 3.17Å; A776-M780 WeakPolarHBondContact O-CG 3.36Å; A776-M780 PolarHBondContact O-N 3.13Å
777A67.9Low66.2Low3 Ų363.3 Ų63.33%0.02533%0.331CS..Hα-helixtrans-61.2-44.6173.900000111.7L733 V773 I774 K775 M780 G781 I852L733-A777 VanDerWaalsContact CD2-CA 3.48Å; L733-A777 HydrophobicContact CD2-CB 3.94Å; V773-A777 WeakPolarHBondContact O-CB 3.15Å; V773-A777 PolarHBondContact O-N 2.81Å; I774-A777 WeakPolarHBondContact O-CB 3.21Å; I774-A777 PolarHBondContact O-N 3.33Å; K775-A777 VanDerWaalsContact C-N 3.33Å; A777-M780 PolarHBondContact O-N 3.43Å; A777-G781 PolarHBondContact O-N 3.29Å; A777-I852 HydrophobicContact CB-CB 4.46Å; A777-I852 HydrophobicContact CB-CG1 3.69Å
778K65.2Low67.6Low85 Ų8563.8 Ų63.837%0.3733%0.329SS..Hα-helixtrans-58.4-49.2172.9-74.1-172.9175.9-141.40112.6I774 K775 M780 G781 K782 C855 E858I774-K778 WeakPolarHBondContact O-CG 3.45Å; I774-K778 PolarHBondContact O-N 2.95Å; K775-K778 PolarHBondContact O-N 3.13Å; K778-M780 VanDerWaalsContact C-N 3.34Å; K778-M780 PolarHBondContact O-N 3.1Å; K778-G781 PolarHBondContact O-N 3.22Å; K778-K782 PolarHBondContact O-N 2.98Å; K778-C855 HydrophobicContact CB-CB 4.4Å; K778-C855 HydrophobicContact CG-CB 3.81Å; K778-C855 WeakPolarHBondContact CG-SG 3.44Å; K778-E858 IonicContact NZ-OE2 3.94Å; K778-E858 PolarHBondContact NZ-OE2 3.09Å
779C66.4Low69Low77 Ų7764.6 Ų64.652%0.5234%0.336SS..Hα-helixtrans-62.4-40.4178.5-71.80000112.4K775 A776K775-C779 PolarHBondContact O-N 3.41Å; K775-C779 PolarHBondContact O-SG 3.12Å; K775-C779 VanDerWaalsContact O-SG 3.37Å; A776-C779 PolarHBondContact O-N 3.09Å
780M69Low69.7Low20 Ų2060.7 Ų60.710%0.09932%0.324CS..Hα-helixtrans-71.8-39.5179.3-80.5-172.519.900112.8L733 K734 T737 A776 A777 K778 K782 S783 L784 I852L733-M780 HydrophobicContact CB-CE 3.97Å; L733-M780 HydrophobicContact CB-SD 3.72Å; L733-M780 HydrophobicContact CD2-CE 3.79Å; L733-M780 HydrophobicContact CD2-CG 4.46Å; L733-M780 HydrophobicContact CD2-SD 3.69Å; L733-M780 HydrophobicContact CG-CE 3.75Å; L733-M780 HydrophobicContact CG-SD 3.97Å; K734-M780 HydrophobicContact CG-SD 4.15Å; T737-M780 HydrophobicContact CG2-CE 3.44Å; T737-M780 VanDerWaalsContact CG2-CE 3.44Å; A776-M780 WeakPolarHBondContact O-CB 3.17Å; A776-M780 WeakPolarHBondContact O-CG 3.36Å; A776-M780 PolarHBondContact O-N 3.13Å; A777-M780 PolarHBondContact O-N 3.43Å; K778-M780 VanDerWaalsContact C-N 3.34Å; K778-M780 PolarHBondContact O-N 3.1Å; M780-K782 PolarHBondContact O-N 3.01Å; M780-S783 PolarHBondContact O-N 2.9Å; M780-S783 PolarHBondContact O-OG 3.26Å; M780-L784 PolarHBondContact O-N 3.32Å; M780-I852 HydrophobicContact CE-CD1 4.11Å; M780-I852 HydrophobicContact CE-CG2 4.45Å
781G67.1Low70.1Confident0 Ų062.9 Ų62.90%035%0.346CS..Hα-helixtrans-51-45.5174.900000111.7A777 K778 S783 L784 E856A777-G781 PolarHBondContact O-N 3.29Å; K778-G781 PolarHBondContact O-N 3.22Å; G781-S783 PolarHBondContact O-N 2.75Å; G781-L784 PolarHBondContact O-N 3.03Å; G781-E856 VanDerWaalsContact O-CD 3.28Å; G781-E856 VanDerWaalsContact O-CG 3.22Å; G781-E856 WeakPolarHBondContact O-CG 3.28Å
782K66.7Low70.7Confident120 Ų12062 Ų6252%0.52234%0.342SS..THydrogen-bonded Turntrans-56.7-25.6177.1-64.8-166.9179.3-142.30114.3K778 M780 R793 A859 E862K778-K782 PolarHBondContact O-N 2.98Å; M780-K782 PolarHBondContact O-N 3.01Å; K782-R793 PolarHBondContact O-NH2 2.87Å; K782-A859 HydrophobicContact CD-CB 4.19Å; K782-A859 HydrophobicContact CG-CB 3.62Å; K782-E862 IonicContact NZ-OE2 2.65Å; K782-E862 PolarHBondContact NZ-OE2 3.26Å
783S69.9Low71Confident77 Ų7758.5 Ų58.554%0.53832%0.324SS..THydrogen-bonded Turntrans-99.9-14.6-175.371.10000115.2M780 G781 F785 A786M780-S783 PolarHBondContact O-N 2.9Å; M780-S783 PolarHBondContact O-OG 3.26Å; G781-S783 PolarHBondContact O-N 2.75Å; S783-F785 PolarHBondContact O-N 2.95Å; S783-A786 WeakPolarHBondContact O-CB 2.94Å; S783-A786 PolarHBondContact O-N 2.75Å
784L69Low71.2Confident26 Ų2662.3 Ų62.314%0.13634%0.34CS..THydrogen-bonded Turntrans-66.7132.1-179.3-90.1159.1000110.3T737 L740 M780 G781 A786 R793 I852 E856T737-L784 HydrophobicContact CG2-CD2 4.49Å; L740-L784 HydrophobicContact CD2-CD2 3.95Å; M780-L784 PolarHBondContact O-N 3.32Å; G781-L784 PolarHBondContact O-N 3.03Å; L784-A786 PolarHBondContact O-N 3.14Å; L784-A786 VanDerWaalsContact O-N 3.1Å; L784-R793 PolarHBondContact O-NE 3.43Å; L784-R793 PolarHBondContact O-NH2 2.89Å; L784-I852 HydrophobicContact CD1-CG2 3.5Å; L784-E856 WeakPolarHBondContact CB-OE2 3.46Å
785F71.8Confident71.9Confident42 Ų4267.5 Ų67.518%0.18436%0.364CS..THydrogen-bonded Turntrans57.423.7179.7-53.4-65.8000116S783 D787 L788 R793 K796 I797S783-F785 PolarHBondContact O-N 2.95Å; F785-D787 VanDerWaalsContact C-OD1 3.32Å; F785-D787 PolarHBondContact O-N 3.11Å; F785-L788 HydrophobicContact CB-CD1 3.84Å; F785-L788 HydrophobicContact CD1-CD1 3.68Å; F785-L788 HydrophobicContact CG-CD1 4.16Å; F785-L788 PolarHBondContact O-N 3.15Å; F785-R793 VanDerWaalsContact C-CZ 3.45Å; F785-R793 VanDerWaalsContact C-NE 3.25Å; F785-R793 HydrophobicContact CB-CG 3.63Å; F785-R793 VanDerWaalsContact O-CD 3.25Å; F785-R793 WeakPolarHBondContact O-CD 3.49Å; F785-R793 PolarHBondContact O-NE 2.87Å; F785-K796 HydrophobicContact CD1-CD 4.29Å; F785-K796 HydrophobicContact CE1-CD 4.19Å; F785-K796 HydrophobicContact CZ-CB 4.48Å; F785-I797 HydrophobicContact CD2-CD1 4.47Å; F785-I797 HydrophobicContact CD2-CG1 3.92Å; F785-I797 HydrophobicContact CE2-CG1 4.07Å
786A69.8Low72.7Confident66 Ų6664.9 Ų64.955%0.54535%0.352SS..THydrogen-bonded Turntrans-58.7-15.6-178.400000115.5S783 L784 R793S783-A786 WeakPolarHBondContact O-CB 2.94Å; S783-A786 PolarHBondContact O-N 2.75Å; L784-A786 PolarHBondContact O-N 3.14Å; L784-A786 VanDerWaalsContact O-N 3.1Å; A786-R793 VanDerWaalsContact N-NH2 3.18Å
787D78Confident72.9Confident140 Ų14064.6 Ų64.675%0.74935%0.349SS*.THydrogen-bonded Turntrans-83.7-15.1176.560.2-47.7000114.3F785F785-D787 VanDerWaalsContact C-OD1 3.32Å; F785-D787 PolarHBondContact O-N 3.11Å
788L79.6Confident73.4Confident28 Ų2868 Ų6815%0.14737%0.367CS..SBendtrans-97.8145.4-174.4-72.1144.9000112.3F785 E792 R793 K796F785-L788 HydrophobicContact CB-CD1 3.84Å; F785-L788 HydrophobicContact CD1-CD1 3.68Å; F785-L788 HydrophobicContact CG-CD1 4.16Å; F785-L788 PolarHBondContact O-N 3.15Å; L788-E792 HydrophobicContact CD2-CB 4.43Å; L788-R793 HydrophobicContact CB-CB 4.23Å; L788-K796 HydrophobicContact CD1-CD 3.87Å; L788-K796 VanDerWaalsContact CD1-NZ 3.33Å
789P81.2Confident74.3Confident79 Ų7969.8 Ų69.851%0.51338%0.38SS..  trans-55.9147.7170.4-21.832.1000111.9A791 E792 R793P789-A791 PolarHBondContact O-N 2.89Å; P789-A791 VanDerWaalsContact O-N 3.08Å; P789-E792 PolarHBondContact O-N 2.65Å; P789-E792 VanDerWaalsContact O-N 3.15Å; P789-R793 VanDerWaalsContact O-CB 3.29Å; P789-R793 WeakPolarHBondContact O-CB 2.82Å; P789-R793 PolarHBondContact O-N 2.83Å
790L72.4Confident74.8Confident53 Ų5367.5 Ų67.528%0.27736%0.362SS..Hα-helixtrans-51.3-39.9-173.2-74.1171.2000113.7K794 K860 E867L790-K794 WeakPolarHBondContact O-CG 2.89Å; L790-K794 PolarHBondContact O-N 2.86Å; L790-K860 PolarHBondContact O-NZ 2.82Å; L790-E867 VanDerWaalsContact CD1-OE1 3.29Å; L790-E867 WeakPolarHBondContact CD1-OE1 3.35Å; L790-E867 VanDerWaalsContact CD1-OE2 3.31Å; L790-E867 WeakPolarHBondContact CD1-OE2 3.4Å
791A78Confident75.1Confident75 Ų7568.3 Ų68.362%0.6237%0.366SS*.Hα-helixtrans-68.2-50.9179.500000113P789 R793 K794 E795P789-A791 PolarHBondContact O-N 2.89Å; P789-A791 VanDerWaalsContact O-N 3.08Å; A791-R793 PolarHBondContact O-N 2.77Å; A791-K794 WeakPolarHBondContact O-CB 2.93Å; A791-K794 PolarHBondContact O-N 2.92Å; A791-K794 VanDerWaalsContact O-N 3.17Å; A791-E795 PolarHBondContact O-N 2.86Å
792E78.8Confident75.7Confident104 Ų10473.6 Ų73.649%0.48639%0.394SS..Hα-helixtrans-64.7-32.1178-68-175.7-174.700111.7L788 P789 E795 K796L788-E792 HydrophobicContact CD2-CB 4.43Å; P789-E792 PolarHBondContact O-N 2.65Å; P789-E792 VanDerWaalsContact O-N 3.15Å; E792-E795 PolarHBondContact O-N 2.79Å; E792-K796 PolarHBondContact O-N 3.24Å; E792-K796 VanDerWaalsContact O-N 3.12Å
793R74.4Confident76.5Confident32 Ų3274.4 Ų74.412%0.12139%0.394CS..Hα-helixtrans-63.8-45.1173.2-168.1167.1-169-174.32.2111.7K782 L784 F785 A786 L788 P789 A791 E795 K796 I797 E856K782-R793 PolarHBondContact O-NH2 2.87Å; L784-R793 PolarHBondContact O-NE 3.43Å; L784-R793 PolarHBondContact O-NH2 2.89Å; F785-R793 VanDerWaalsContact C-CZ 3.45Å; F785-R793 VanDerWaalsContact C-NE 3.25Å; F785-R793 HydrophobicContact CB-CG 3.63Å; F785-R793 VanDerWaalsContact O-CD 3.25Å; F785-R793 WeakPolarHBondContact O-CD 3.49Å; F785-R793 PolarHBondContact O-NE 2.87Å; A786-R793 VanDerWaalsContact N-NH2 3.18Å; L788-R793 HydrophobicContact CB-CB 4.23Å; P789-R793 VanDerWaalsContact O-CB 3.29Å; P789-R793 WeakPolarHBondContact O-CB 2.82Å; P789-R793 PolarHBondContact O-N 2.83Å; A791-R793 PolarHBondContact O-N 2.77Å; R793-E795 VanDerWaalsContact C-N 3.33Å; R793-E795 PolarHBondContact O-N 2.95Å; R793-K796 PolarHBondContact O-N 2.89Å; R793-I797 HydrophobicContact CG-CD1 3.97Å; R793-I797 WeakPolarHBondContact O-CB 3.32Å; R793-I797 WeakPolarHBondContact O-CD1 3.48Å; R793-I797 VanDerWaalsContact O-CG1 3.24Å; R793-I797 WeakPolarHBondContact O-CG1 3.32Å; R793-I797 PolarHBondContact O-N 2.94Å; R793-I797 VanDerWaalsContact O-N 3.08Å; R793-E856 IonicContact NE-OE1 2.67Å
794K72.1Confident76.9Confident86 Ų8671.1 Ų71.137%0.37437%0.371SS..Hα-helixtrans-56.1-47.8173.7-69.9-169.6179.4-174.60111.1L790 A791 K796 I797 N798 K860 E864L790-K794 WeakPolarHBondContact O-CG 2.89Å; L790-K794 PolarHBondContact O-N 2.86Å; A791-K794 WeakPolarHBondContact O-CB 2.93Å; A791-K794 PolarHBondContact O-N 2.92Å; A791-K794 VanDerWaalsContact O-N 3.17Å; K794-K796 PolarHBondContact O-N 3.2Å; K794-I797 PolarHBondContact O-N 2.87Å; K794-N798 WeakPolarHBondContact O-CB 3.37Å; K794-N798 VanDerWaalsContact O-CG 3.3Å; K794-N798 PolarHBondContact O-N 3.47Å; K794-N798 PolarHBondContact O-ND2 3.49Å; K794-K860 HydrophobicContact CG-CD 4.32Å; K794-E864 WeakPolarHBondContact CE-OE1 3.32Å; K794-E864 IonicContact NZ-OE1 2.7Å; K794-E864 PolarHBondContact NZ-OE1 3.34Å; K794-E864 IonicContact NZ-OE2 3.08Å; K794-E864 PolarHBondContact NZ-OE2 2.9Å
795E80.5Confident77.2Confident146 Ų14674.5 Ų74.568%0.68239%0.386SS*.Hα-helixtrans-63.5-43.4-175.5-169.8177.1-173.600111.9A791 E792 R793 L799A791-E795 PolarHBondContact O-N 2.86Å; E792-E795 PolarHBondContact O-N 2.79Å; R793-E795 VanDerWaalsContact C-N 3.33Å; R793-E795 PolarHBondContact O-N 2.95Å; E795-L799 WeakPolarHBondContact O-CB 3.18Å; E795-L799 PolarHBondContact O-N 3.04Å
796K80.9Confident77.7Confident93 Ų9374.5 Ų74.540%0.40439%0.393SS..Hα-helixtrans-65.2-39.9176.2-77.2-174.8-176.3171.20113.1F785 L788 E792 R793 K794 L799 Q800F785-K796 HydrophobicContact CD1-CD 4.29Å; F785-K796 HydrophobicContact CE1-CD 4.19Å; F785-K796 HydrophobicContact CZ-CB 4.48Å; L788-K796 HydrophobicContact CD1-CD 3.87Å; L788-K796 VanDerWaalsContact CD1-NZ 3.33Å; E792-K796 PolarHBondContact O-N 3.24Å; E792-K796 VanDerWaalsContact O-N 3.12Å; R793-K796 PolarHBondContact O-N 2.89Å; K794-K796 PolarHBondContact O-N 3.2Å; K796-L799 PolarHBondContact O-N 3.38Å; K796-Q800 WeakPolarHBondContact O-CG 3.47Å; K796-Q800 PolarHBondContact O-N 3.13Å
797I73.4Confident78.2Confident5 Ų572.9 Ų72.93%0.02638%0.375CS..Hα-helixtrans-64.4-50.8178.1-71.7164000110.4F785 R793 K794 L799 Q800 I801 I853 E856F785-I797 HydrophobicContact CD2-CD1 4.47Å; F785-I797 HydrophobicContact CD2-CG1 3.92Å; F785-I797 HydrophobicContact CE2-CG1 4.07Å; R793-I797 HydrophobicContact CG-CD1 3.97Å; R793-I797 WeakPolarHBondContact O-CB 3.32Å; R793-I797 WeakPolarHBondContact O-CD1 3.48Å; R793-I797 VanDerWaalsContact O-CG1 3.24Å; R793-I797 WeakPolarHBondContact O-CG1 3.32Å; R793-I797 PolarHBondContact O-N 2.94Å; R793-I797 VanDerWaalsContact O-N 3.08Å; K794-I797 PolarHBondContact O-N 2.87Å; I797-L799 VanDerWaalsContact C-N 3.25Å; I797-L799 PolarHBondContact O-N 3.12Å; I797-Q800 CarbonylContact O-C 3.58Å; I797-Q800 WeakPolarHBondContact O-CA 3.39Å; I797-Q800 WeakPolarHBondContact O-CB 3.17Å; I797-Q800 PolarHBondContact O-N 2.88Å; I797-I801 HydrophobicContact CG2-CD1 3.98Å; I797-I801 HydrophobicContact CG2-CG1 4.37Å; I797-I801 WeakPolarHBondContact O-CG1 3.4Å; I797-I801 PolarHBondContact O-N 2.9Å; I797-I853 HydrophobicContact CG2-CG2 3.65Å; I797-E856 VanDerWaalsContact CD1-CD 3.45Å; I797-E856 HydrophobicContact CD1-CG 3.97Å; I797-E856 VanDerWaalsContact CD1-OE1 3.27Å; I797-E856 WeakPolarHBondContact CD1-OE1 3.36Å
798N78.2Confident78.1Confident74 Ų7467.6 Ų67.640%0.39635%0.346SS..Hα-helixtrans-57.4-41.9178.4-71.6-20.9000111.4K794 Q800 I801 D802K794-N798 WeakPolarHBondContact O-CB 3.37Å; K794-N798 VanDerWaalsContact O-CG 3.3Å; K794-N798 PolarHBondContact O-N 3.47Å; K794-N798 PolarHBondContact O-ND2 3.49Å; N798-Q800 VanDerWaalsContact C-N 3.27Å; N798-Q800 PolarHBondContact O-N 3.17Å; N798-I801 PolarHBondContact O-N 3.19Å; N798-D802 PolarHBondContact O-N 2.8Å
799L82.6Confident78.2Confident123 Ų12370.1 Ų70.164%0.64436%0.36SS*.Hα-helixtrans-61.4-35.1175-173.967.6000112.5E795 K796 I797 R803E795-L799 WeakPolarHBondContact O-CB 3.18Å; E795-L799 PolarHBondContact O-N 3.04Å; K796-L799 PolarHBondContact O-N 3.38Å; I797-L799 VanDerWaalsContact C-N 3.25Å; I797-L799 PolarHBondContact O-N 3.12Å; L799-R803 WeakPolarHBondContact O-CB 3.48Å; L799-R803 PolarHBondContact O-N 3.15Å; L799-R803 VanDerWaalsContact O-N 3.12Å
800Q78.5Confident78.2Confident29 Ų2973.8 Ų73.814%0.13636%0.363CS..Hα-helixtrans-72.8-40.3175.2-76.3-171.1-21.800112.8K796 I797 N798 R803 L804 I853K796-Q800 WeakPolarHBondContact O-CG 3.47Å; K796-Q800 PolarHBondContact O-N 3.13Å; I797-Q800 CarbonylContact O-C 3.58Å; I797-Q800 WeakPolarHBondContact O-CA 3.39Å; I797-Q800 WeakPolarHBondContact O-CB 3.17Å; I797-Q800 PolarHBondContact O-N 2.88Å; N798-Q800 VanDerWaalsContact C-N 3.27Å; N798-Q800 PolarHBondContact O-N 3.17Å; Q800-R803 PolarHBondContact O-N 3.45Å; Q800-L804 WeakPolarHBondContact O-CB 3.41Å; Q800-L804 WeakPolarHBondContact O-CG 3.19Å; Q800-L804 PolarHBondContact O-N 2.8Å; Q800-I853 HydrophobicContact CB-CD1 4.16Å
801I74.6Confident78.4Confident37 Ų3771.6 Ų71.619%0.1935%0.353CS..Hα-helixtrans-58.8-50174-64.4173.4000109.4I797 N798 R803 L804 Q805 I853I797-I801 HydrophobicContact CG2-CD1 3.98Å; I797-I801 HydrophobicContact CG2-CG1 4.37Å; I797-I801 WeakPolarHBondContact O-CG1 3.4Å; I797-I801 PolarHBondContact O-N 2.9Å; N798-I801 PolarHBondContact O-N 3.19Å; I801-R803 VanDerWaalsContact C-N 3.28Å; I801-R803 PolarHBondContact O-N 3.21Å; I801-L804 PolarHBondContact O-N 3.28Å; I801-Q805 VanDerWaalsContact O-CB 3.32Å; I801-Q805 WeakPolarHBondContact O-CB 3.46Å; I801-Q805 PolarHBondContact O-N 3.39Å; I801-I853 HydrophobicContact CD1-CG2 3.78Å; I801-I853 HydrophobicContact CG1-CG2 3.38Å
802D80Confident78.3Confident111 Ų11170.5 Ų70.559%0.59434%0.338SS*.Hα-helixtrans-58.4-41.9178.9-74.7-23.2000111.8N798 A806N798-D802 PolarHBondContact O-N 2.8Å; D802-A806 WeakPolarHBondContact O-CB 3.06Å; D802-A806 PolarHBondContact O-N 3.32Å
803R83.2Confident78.3Confident136 Ų13670 Ų7051%0.51334%0.339SS..Hα-helixtrans-65.4-46.3177-176.7176.8178.3167.92.2111.9A743 L799 Q800 I801 A806 E807A743-R803 PolarHBondContact O-NH1 2.85Å; L799-R803 WeakPolarHBondContact O-CB 3.48Å; L799-R803 PolarHBondContact O-N 3.15Å; L799-R803 VanDerWaalsContact O-N 3.12Å; Q800-R803 PolarHBondContact O-N 3.45Å; I801-R803 VanDerWaalsContact C-N 3.28Å; I801-R803 PolarHBondContact O-N 3.21Å; R803-A806 PolarHBondContact O-N 2.91Å; R803-E807 IonicContact NE-OE1 3.09Å; R803-E807 PolarHBondContact NE-OE1 3.31Å; R803-E807 WeakPolarHBondContact O-CG 3.46Å; R803-E807 PolarHBondContact O-N 3.25Å
804L77.9Confident78.6Confident9 Ų970.5 Ų70.55%0.04735%0.35CS..Hα-helixtrans-64.6-41.7178.2-76.6174.9000111.3Q800 I801 A806 E807 I808 R849 I853Q800-L804 WeakPolarHBondContact O-CB 3.41Å; Q800-L804 WeakPolarHBondContact O-CG 3.19Å; Q800-L804 PolarHBondContact O-N 2.8Å; I801-L804 PolarHBondContact O-N 3.28Å; L804-A806 VanDerWaalsContact C-N 3.32Å; L804-A806 PolarHBondContact O-N 2.83Å; L804-E807 CarbonylContact O-C 3.44Å; L804-E807 WeakPolarHBondContact O-CA 3.22Å; L804-E807 WeakPolarHBondContact O-CB 3.14Å; L804-E807 PolarHBondContact O-N 3.48Å; L804-E807 VanDerWaalsContact O-N 3.07Å; L804-I808 VanDerWaalsContact O-CG1 3.3Å; L804-I808 WeakPolarHBondContact O-CG1 3.38Å; L804-I808 PolarHBondContact O-N 3.07Å; L804-R849 HydrophobicContact CD1-CB 3.99Å; L804-R849 HydrophobicContact CD2-CB 4.1Å; L804-I853 HydrophobicContact CD1-CD1 3.26Å
805Q76.6Confident79.1Confident96 Ų9670.7 Ų70.745%0.44935%0.348SS..Hα-helixtrans-61.6-42.4176.5-162.569.6-10.700111I801 E807 I808 N809I801-Q805 VanDerWaalsContact O-CB 3.32Å; I801-Q805 WeakPolarHBondContact O-CB 3.46Å; I801-Q805 PolarHBondContact O-N 3.39Å; Q805-E807 VanDerWaalsContact C-N 3.31Å; Q805-E807 PolarHBondContact O-N 3.15Å; Q805-I808 PolarHBondContact O-N 3.27Å; Q805-N809 VanDerWaalsContact O-CB 3.3Å; Q805-N809 WeakPolarHBondContact O-CB 2.88Å; Q805-N809 PolarHBondContact O-N 3.15Å; Q805-N809 PolarHBondContact O-ND2 2.91Å; Q805-N809 VanDerWaalsContact O-ND2 3.1Å
806A80.6Confident78.8Confident42 Ų4267.7 Ų67.735%0.34734%0.336SS..Hα-helixtrans-62.7-36.7173.400000112.6D802 R803 L804 R810D802-A806 WeakPolarHBondContact O-CB 3.06Å; D802-A806 PolarHBondContact O-N 3.32Å; R803-A806 PolarHBondContact O-N 2.91Å; L804-A806 VanDerWaalsContact C-N 3.32Å; L804-A806 PolarHBondContact O-N 2.83Å; A806-R810 WeakPolarHBondContact O-CG 3.19Å; A806-R810 PolarHBondContact O-N 3.09Å; A806-R810 VanDerWaalsContact O-N 3.1Å; A806-R810 PolarHBondContact O-NE 3.31Å
807E81.1Confident78.8Confident33 Ų3367.3 Ų67.315%0.15434%0.339CS..Hα-helixtrans-71.4-42.6175.9-73.4178.9-161.900113.4R803 L804 Q805 R810 A811 R846R803-E807 IonicContact NE-OE1 3.09Å; R803-E807 PolarHBondContact NE-OE1 3.31Å; R803-E807 WeakPolarHBondContact O-CG 3.46Å; R803-E807 PolarHBondContact O-N 3.25Å; L804-E807 CarbonylContact O-C 3.44Å; L804-E807 WeakPolarHBondContact O-CA 3.22Å; L804-E807 WeakPolarHBondContact O-CB 3.14Å; L804-E807 PolarHBondContact O-N 3.48Å; L804-E807 VanDerWaalsContact O-N 3.07Å; Q805-E807 VanDerWaalsContact C-N 3.31Å; Q805-E807 PolarHBondContact O-N 3.15Å; E807-R810 VanDerWaalsContact CG-NH2 3.27Å; E807-R810 PolarHBondContact O-N 3.38Å; E807-A811 PolarHBondContact O-N 3.29Å; E807-R846 IonicContact OE2-NE 3.48Å; E807-R846 PolarHBondContact OE2-NE 3.48Å
808I76.1Confident79.2Confident29 Ų2967.7 Ų67.715%0.14934%0.341CS..Hα-helixtrans-59.6-50.8173.9-68.7166.2000108.6L804 Q805 R810 A811 T812 R846L804-I808 VanDerWaalsContact O-CG1 3.3Å; L804-I808 WeakPolarHBondContact O-CG1 3.38Å; L804-I808 PolarHBondContact O-N 3.07Å; Q805-I808 PolarHBondContact O-N 3.27Å; I808-R810 VanDerWaalsContact C-N 3.28Å; I808-R810 PolarHBondContact O-N 3.33Å; I808-A811 PolarHBondContact O-N 2.87Å; I808-T812 WeakPolarHBondContact O-CB 3.39Å; I808-T812 PolarHBondContact O-N 2.93Å; I808-T812 PolarHBondContact O-OG1 3.04Å; I808-R846 HydrophobicContact CG1-CB 3.89Å
809N81Confident79.1Confident81 Ų8167.1 Ų67.143%0.43334%0.338SS..Hα-helixtrans-56.5-40.5177.7-72.4-27.1000112.6Q805 N813Q805-N809 VanDerWaalsContact O-CB 3.3Å; Q805-N809 WeakPolarHBondContact O-CB 2.88Å; Q805-N809 PolarHBondContact O-N 3.15Å; Q805-N809 PolarHBondContact O-ND2 2.91Å; Q805-N809 VanDerWaalsContact O-ND2 3.1Å; N809-N813 WeakPolarHBondContact O-CB 3.3Å; N809-N813 PolarHBondContact O-N 2.97Å; N809-N813 PolarHBondContact O-ND2 3.23Å
810R82Confident79Confident155 Ų15569.3 Ų69.359%0.58534%0.337SS*.Hα-helixtrans-63.7-45.2174.8-78.8-175.3-70.1-132.20.7112.3A806 E807 I808 N813 A814A806-R810 WeakPolarHBondContact O-CG 3.19Å; A806-R810 PolarHBondContact O-N 3.09Å; A806-R810 VanDerWaalsContact O-N 3.1Å; A806-R810 PolarHBondContact O-NE 3.31Å; E807-R810 VanDerWaalsContact CG-NH2 3.27Å; E807-R810 PolarHBondContact O-N 3.38Å; I808-R810 VanDerWaalsContact C-N 3.28Å; I808-R810 PolarHBondContact O-N 3.33Å; R810-N813 PolarHBondContact O-N 2.88Å; R810-A814 WeakPolarHBondContact O-CB 3.29Å; R810-A814 PolarHBondContact O-N 2.9Å
811A76.2Confident79.1Confident7 Ų773.4 Ų73.46%0.05836%0.355CS..Hα-helixtrans-65.7-43.4177.900000111.8E807 I808 N813 A814 R815 L839 V843E807-A811 PolarHBondContact O-N 3.29Å; I808-A811 PolarHBondContact O-N 2.87Å; A811-N813 PolarHBondContact O-N 3Å; A811-A814 PolarHBondContact O-N 3.15Å; A811-R815 WeakPolarHBondContact O-CB 3.24Å; A811-R815 PolarHBondContact O-N 3.21Å; A811-L839 HydrophobicContact CB-CD2 4.31Å; A811-V843 HydrophobicContact CB-CG2 3.76Å
812T75Confident79.1Confident52 Ų5275.6 Ų75.632%0.31936%0.364SS..Hα-helixtrans-61.6-42.5176-53.30000111.5I808 R815 L816I808-T812 WeakPolarHBondContact O-CB 3.39Å; I808-T812 PolarHBondContact O-N 2.93Å; I808-T812 PolarHBondContact O-OG1 3.04Å; T812-R815 WeakPolarHBondContact O-CB 3.29Å; T812-R815 PolarHBondContact O-N 2.85Å; T812-L816 HydrophobicContact CG2-CD1 4.46Å; T812-L816 WeakPolarHBondContact O-CG 3.35Å; T812-L816 PolarHBondContact O-N 3.48Å
813N80.6Confident78.8Confident95 Ų9581.3 Ų81.351%0.50838%0.377SS..Hα-helixtrans-65.6-43.9176.5-72.8-30.4000112N809 R810 A811 R815 L816 D817N809-N813 WeakPolarHBondContact O-CB 3.3Å; N809-N813 PolarHBondContact O-N 2.97Å; N809-N813 PolarHBondContact O-ND2 3.23Å; R810-N813 PolarHBondContact O-N 2.88Å; A811-N813 PolarHBondContact O-N 3Å; N813-R815 VanDerWaalsContact C-N 3.3Å; N813-R815 PolarHBondContact O-N 2.86Å; N813-L816 PolarHBondContact O-N 2.83Å; N813-D817 PolarHBondContact O-N 2.91Å
814A80.7Confident78.5Confident41 Ų4182.4 Ų82.434%0.33939%0.388SS..Hα-helixtrans-60-41174.700000111.8R810 A811 D817 L818 L839R810-A814 WeakPolarHBondContact O-CB 3.29Å; R810-A814 PolarHBondContact O-N 2.9Å; A811-A814 PolarHBondContact O-N 3.15Å; A814-D817 PolarHBondContact O-N 2.75Å; A814-L818 PolarHBondContact O-N 2.77Å; A814-L818 VanDerWaalsContact O-N 3.08Å; A814-L839 HydrophobicContact CB-CD1 4.34Å; A814-L839 HydrophobicContact CB-CD2 3.92Å
815R80.9Confident78.1Confident90 Ų9084 Ų8434%0.3440%0.4SS..Hα-helixtrans-61.1-46174.2-174.4-174.2-173.4-116.75.1112A811 T812 N813 D817 L818 L819 L836 D840A811-R815 WeakPolarHBondContact O-CB 3.24Å; A811-R815 PolarHBondContact O-N 3.21Å; T812-R815 WeakPolarHBondContact O-CB 3.29Å; T812-R815 PolarHBondContact O-N 2.85Å; N813-R815 VanDerWaalsContact C-N 3.3Å; N813-R815 PolarHBondContact O-N 2.86Å; R815-D817 VanDerWaalsContact C-N 3.28Å; R815-D817 PolarHBondContact O-N 2.92Å; R815-L818 PolarHBondContact O-N 2.98Å; R815-L819 HydrophobicContact CG-CD1 4.27Å; R815-L819 WeakPolarHBondContact O-CG 3.26Å; R815-L819 PolarHBondContact O-N 2.93Å; R815-L836 HydrophobicContact CG-CD2 3.95Å; R815-D840 WeakPolarHBondContact CD-OD1 3.01Å; R815-D840 IonicContact CZ-OD1 3.72Å; R815-D840 IonicContact NE-OD1 3.37Å; R815-D840 PolarHBondContact NE-OD1 3.45Å; R815-D840 IonicContact NE-OD2 3.12Å; R815-D840 IonicContact NH2-OD1 2.64Å; R815-D840 PolarHBondContact NH2-OD1 3.32Å; R815-D840 IonicContact NH2-OD2 4Å
816L74.9Confident77.6Confident83 Ų8386.9 Ų86.944%0.43542%0.424SS..Hα-helixtrans-60.9-37.4176.8-73.5171.8000112.1T812 N813 L819 R820T812-L816 HydrophobicContact CG2-CD1 4.46Å; T812-L816 WeakPolarHBondContact O-CG 3.35Å; T812-L816 PolarHBondContact O-N 3.48Å; N813-L816 PolarHBondContact O-N 2.83Å; L816-L819 PolarHBondContact O-N 3.37Å; L816-R820 WeakPolarHBondContact O-CG 3.16Å; L816-R820 PolarHBondContact O-N 3.24Å
817D81.8Confident77.2Confident86 Ų8691.3 Ų91.346%0.4644%0.442SS..Hα-helixtrans-67.6-38.2176.1-74.6-21.8000112.3N813 A814 R815 R820 K821N813-D817 PolarHBondContact O-N 2.91Å; A814-D817 PolarHBondContact O-N 2.75Å; R815-D817 VanDerWaalsContact C-N 3.28Å; R815-D817 PolarHBondContact O-N 2.92Å; D817-R820 PolarHBondContact O-N 3.39Å; D817-K821 WeakPolarHBondContact O-CG 3.3Å; D817-K821 PolarHBondContact O-N 2.6Å; D817-K821 VanDerWaalsContact O-N 3.16Å
818L80.7Confident76.4Confident13 Ų1398.6 Ų98.67%0.06847%0.468CS..Hα-helixtrans-68.3-41.6173.9-64.7-171.6000112.4A814 R815 R820 K821 Q822 L832 Q835 L836 L839A814-L818 PolarHBondContact O-N 2.77Å; A814-L818 VanDerWaalsContact O-N 3.08Å; R815-L818 PolarHBondContact O-N 2.98Å; L818-R820 VanDerWaalsContact C-N 3.25Å; L818-R820 PolarHBondContact O-N 3.48Å; L818-K821 HydrophobicContact CD2-CD 4.3Å; L818-K821 WeakPolarHBondContact O-CB 3.43Å; L818-K821 PolarHBondContact O-N 3.44Å; L818-K821 VanDerWaalsContact O-N 3.11Å; L818-Q822 PolarHBondContact O-N 3.05Å; L818-L832 HydrophobicContact CB-CD2 4.09Å; L818-L832 HydrophobicContact CD2-CD2 3.77Å; L818-L832 HydrophobicContact CG-CD2 4.37Å; L818-Q835 HydrophobicContact CD1-CB 3.63Å; L818-L836 HydrophobicContact CB-CD1 4.18Å; L818-L836 HydrophobicContact CB-CD2 4.46Å; L818-L836 HydrophobicContact CB-CG 4.04Å; L818-L836 HydrophobicContact CD1-CG 4.19Å; L818-L839 HydrophobicContact CD1-CD1 3.33Å; L818-L839 HydrophobicContact CG-CD1 4.17Å
819L76.2Confident76.4Confident62 Ų62100.9 Ų100.933%0.32548%0.481SS..Hα-helixtrans-61.6-34.4175.5-71.5172.3000112R815 L816 R823 L836R815-L819 HydrophobicContact CG-CD1 4.27Å; R815-L819 WeakPolarHBondContact O-CG 3.26Å; R815-L819 PolarHBondContact O-N 2.93Å; L816-L819 PolarHBondContact O-N 3.37Å; L819-R823 PolarHBondContact O-N 3.21Å; L819-R823 VanDerWaalsContact O-N 3.12Å; L819-L836 HydrophobicContact CD2-CD1 4.25Å; L819-L836 HydrophobicContact CD2-CD2 3.73Å; L819-L836 HydrophobicContact CG-CD2 3.89Å
820R79.7Confident76.3Confident168 Ų168101.5 Ų101.563%0.63448%0.484SS*.Hα-helixtrans-64.4-46.1171.9-76.9177.5-178179.22.4111.7L816 D817 L818 Q822 R823 E824L816-R820 WeakPolarHBondContact O-CG 3.16Å; L816-R820 PolarHBondContact O-N 3.24Å; D817-R820 PolarHBondContact O-N 3.39Å; L818-R820 VanDerWaalsContact C-N 3.25Å; L818-R820 PolarHBondContact O-N 3.48Å; R820-Q822 VanDerWaalsContact C-N 3.33Å; R820-Q822 PolarHBondContact O-N 2.96Å; R820-R823 WeakPolarHBondContact O-CB 3.28Å; R820-R823 PolarHBondContact O-N 3.41Å; R820-R823 VanDerWaalsContact O-N 3.17Å; R820-E824 WeakPolarHBondContact O-CG 3.38Å; R820-E824 PolarHBondContact O-N 3.09Å; R820-E824 VanDerWaalsContact O-N 3.15Å
821K80.6Confident76.2Confident116 Ų116100.7 Ų100.750%0.50449%0.487SS..Hα-helixtrans-60.9-41.4176.2-68.9174.6-175.6176.40112.1D817 L818 R823 E824 S825 L832D817-K821 WeakPolarHBondContact O-CG 3.3Å; D817-K821 PolarHBondContact O-N 2.6Å; D817-K821 VanDerWaalsContact O-N 3.16Å; L818-K821 HydrophobicContact CD2-CD 4.3Å; L818-K821 WeakPolarHBondContact O-CB 3.43Å; L818-K821 PolarHBondContact O-N 3.44Å; L818-K821 VanDerWaalsContact O-N 3.11Å; K821-R823 VanDerWaalsContact C-N 3.26Å; K821-R823 PolarHBondContact O-N 3.47Å; K821-E824 PolarHBondContact O-N 2.96Å; K821-E824 VanDerWaalsContact O-N 3.11Å; K821-S825 PolarHBondContact O-N 3.22Å; K821-S825 PolarHBondContact O-OG 3.43Å; K821-L832 HydrophobicContact CB-CD1 4.22Å; K821-L832 HydrophobicContact CB-CD2 4.25Å
822Q75.8Confident76.2Confident83 Ų83101.1 Ų101.139%0.38849%0.488SS..Hα-helixtrans-63.3-32.7177-166.8-177.717.700112.3L818 R820 E824 S825L818-Q822 PolarHBondContact O-N 3.05Å; R820-Q822 VanDerWaalsContact C-N 3.33Å; R820-Q822 PolarHBondContact O-N 2.96Å; Q822-E824 VanDerWaalsContact C-N 3.35Å; Q822-S825 WeakPolarHBondContact CA-OG 3.41Å; Q822-S825 PolarHBondContact O-OG 3.2Å
823R73.4Confident76.3Confident230 Ų230102.8 Ų102.887%0.86849%0.492SS*.Hα-helixtrans-74.3-26.8175.1-158.8177.9-163.1-159.15.2113L819 R820 K821L819-R823 PolarHBondContact O-N 3.21Å; L819-R823 VanDerWaalsContact O-N 3.12Å; R820-R823 WeakPolarHBondContact O-CB 3.28Å; R820-R823 PolarHBondContact O-N 3.41Å; R820-R823 VanDerWaalsContact O-N 3.17Å; K821-R823 VanDerWaalsContact C-N 3.26Å; K821-R823 PolarHBondContact O-N 3.47Å
824E76Confident76.2Confident160 Ų160102.7 Ų102.775%0.74849%0.491SS*.Hα-helixtrans-83.7-25.9177-69.3173.7-178.400112.2R820 K821 Q822R820-E824 WeakPolarHBondContact O-CG 3.38Å; R820-E824 PolarHBondContact O-N 3.09Å; R820-E824 VanDerWaalsContact O-N 3.15Å; K821-E824 PolarHBondContact O-N 2.96Å; K821-E824 VanDerWaalsContact O-N 3.11Å; Q822-E824 VanDerWaalsContact C-N 3.35Å
825S71.2Confident76.2Confident42 Ų42104.8 Ų104.829%0.29449%0.494SS..  trans-76.4129.5173.658.80000111.9K821 Q822K821-S825 PolarHBondContact O-N 3.22Å; K821-S825 PolarHBondContact O-OG 3.43Å; Q822-S825 WeakPolarHBondContact CA-OG 3.41Å; Q822-S825 PolarHBondContact O-OG 3.2Å
826T64.8Low76.1Confident156 Ų156101.2 Ų101.296%0.95748%0.482SS*.SBendtrans-86.2-18.9174.351.30000113.6
827D71.8Confident76.1Confident135 Ų135100.8 Ų100.872%0.72248%0.478SS*.SBendtrans-107.9155.8-178.2-150.7-4.6000110.6D829D827-D829 PolarHBondContact O-N 3.07Å
828R66.1Low76Confident187 Ų187102.7 Ų102.771%0.70648%0.482SS*.  trans-74.2110.3-179-149.4-174.577.8-177.66.1109D830R828-D830 IonicContact CZ-OD1 3.14Å; R828-D830 IonicContact NE-OD1 3.84Å; R828-D830 PolarHBondContact NE-OD1 3.28Å; R828-D830 IonicContact NH2-OD1 2.8Å; R828-D830 PolarHBondContact NH2-OD1 2.93Å; R828-D830 IonicContact NH2-OD2 2.93Å
829D76.1Confident75.8Confident77 Ų77103.5 Ų103.541%0.41249%0.486SS..  trans-99.690.5-177.5-163.4-9.7000109.5D827 E831 L832 E833D827-D829 PolarHBondContact O-N 3.07Å; D829-E831 PolarHBondContact O-N 2.89Å; D829-E831 VanDerWaalsContact O-N 3.11Å; D829-L832 HydrophobicContact CB-CB 4.07Å; D829-L832 HydrophobicContact CB-CD1 4Å; D829-L832 HydrophobicContact CB-CG 4.47Å; D829-L832 WeakPolarHBondContact O-CB 3.5Å; D829-L832 PolarHBondContact O-N 2.79Å; D829-E833 PolarHBondContact O-N 2.89Å
830D77.1Confident75.6Confident93 Ų93103.1 Ų103.150%0.49748%0.484SS..Hα-helixtrans-57.6-25.4-176.5-64.2-27.9000111.9R828 L834R828-D830 IonicContact CZ-OD1 3.14Å; R828-D830 IonicContact NE-OD1 3.84Å; R828-D830 PolarHBondContact NE-OD1 3.28Å; R828-D830 IonicContact NH2-OD1 2.8Å; R828-D830 PolarHBondContact NH2-OD1 2.93Å; R828-D830 IonicContact NH2-OD2 2.93Å; D830-L834 PolarHBondContact O-N 3.38Å; D830-L834 VanDerWaalsContact O-N 3.15Å
831E81.4Confident75.2Confident138 Ų13896.9 Ų96.965%0.64546%0.462SS*.Hα-helixtrans-73.6-37.5176.8-172.6164.2-178.700112.2D829 Q835D829-E831 PolarHBondContact O-N 2.89Å; D829-E831 VanDerWaalsContact O-N 3.11Å; E831-Q835 WeakPolarHBondContact O-CG 3.45Å; E831-Q835 PolarHBondContact O-N 2.84Å; E831-Q835 VanDerWaalsContact O-N 3.12Å
832L76.5Confident74.9Confident17 Ų1792.9 Ų92.99%0.08945%0.448CS..Hα-helixtrans-65.1-41.5173.3-99.8166.5000111.4L818 K821 D829 Q835 L836L818-L832 HydrophobicContact CB-CD2 4.09Å; L818-L832 HydrophobicContact CD2-CD2 3.77Å; L818-L832 HydrophobicContact CG-CD2 4.37Å; K821-L832 HydrophobicContact CB-CD1 4.22Å; K821-L832 HydrophobicContact CB-CD2 4.25Å; D829-L832 HydrophobicContact CB-CB 4.07Å; D829-L832 HydrophobicContact CB-CD1 4Å; D829-L832 HydrophobicContact CB-CG 4.47Å; D829-L832 WeakPolarHBondContact O-CB 3.5Å; D829-L832 PolarHBondContact O-N 2.79Å; L832-Q835 PolarHBondContact O-N 2.87Å; L832-L836 PolarHBondContact O-N 2.99Å
833E77Confident74.7Confident86 Ų8690.7 Ų90.740%0.40244%0.44SS..Hα-helixtrans-62.7-44.3178.2-168.3164.2-156.900111.1D829 Q835 L836 E837D829-E833 PolarHBondContact O-N 2.89Å; E833-Q835 VanDerWaalsContact C-N 3.32Å; E833-Q835 PolarHBondContact O-N 3.03Å; E833-L836 WeakPolarHBondContact O-CB 3.37Å; E833-L836 PolarHBondContact O-N 3.15Å; E833-E837 PolarHBondContact O-N 2.85Å
834L78.7Confident74.5Confident93 Ų9382.4 Ų82.449%0.48741%0.411SS..Hα-helixtrans-62.9-35.8174.7-171.769.2000112.9D830 K838D830-L834 PolarHBondContact O-N 3.38Å; D830-L834 VanDerWaalsContact O-N 3.15Å; L834-K838 WeakPolarHBondContact O-CG 3.41Å; L834-K838 PolarHBondContact O-N 3.31Å; L834-K838 VanDerWaalsContact O-N 3.13Å
835Q80.3Confident74.3Confident86 Ų8675.3 Ų75.340%0.40238%0.378SS..Hα-helixtrans-68.7-38.9174.9-73.9-179-6.100112.2L818 E831 L832 E833 K838 L839L818-Q835 HydrophobicContact CD1-CB 3.63Å; E831-Q835 WeakPolarHBondContact O-CG 3.45Å; E831-Q835 PolarHBondContact O-N 2.84Å; E831-Q835 VanDerWaalsContact O-N 3.12Å; L832-Q835 PolarHBondContact O-N 2.87Å; E833-Q835 VanDerWaalsContact C-N 3.32Å; E833-Q835 PolarHBondContact O-N 3.03Å; Q835-K838 PolarHBondContact O-N 3.11Å; Q835-L839 PolarHBondContact O-N 3.19Å
836L77.8Confident74.3Confident15 Ų1575.8 Ų75.88%0.07937%0.374CS..Hα-helixtrans-63.5-45.1174.1-93.7147.6000111.5R815 L818 L819 L832 E833 K838 L839 D840R815-L836 HydrophobicContact CG-CD2 3.95Å; L818-L836 HydrophobicContact CB-CD1 4.18Å; L818-L836 HydrophobicContact CB-CD2 4.46Å; L818-L836 HydrophobicContact CB-CG 4.04Å; L818-L836 HydrophobicContact CD1-CG 4.19Å; L819-L836 HydrophobicContact CD2-CD1 4.25Å; L819-L836 HydrophobicContact CD2-CD2 3.73Å; L819-L836 HydrophobicContact CG-CD2 3.89Å; L832-L836 PolarHBondContact O-N 2.99Å; E833-L836 WeakPolarHBondContact O-CB 3.37Å; E833-L836 PolarHBondContact O-N 3.15Å; L836-K838 PolarHBondContact O-N 2.82Å; L836-L839 WeakPolarHBondContact O-CB 3.43Å; L836-L839 PolarHBondContact O-N 3.22Å; L836-D840 PolarHBondContact O-N 3.3Å
837E74.7Confident74.5Confident74 Ų7469.9 Ų69.935%0.34634%0.34SS..Hα-helixtrans-58.4-47.4175.2-75-169.3-178.800111.8R759 E833 L839 D840 E841R759-E837 IonicContact CZ-OE2 2.7Å; R759-E837 IonicContact NH2-OE1 3.58Å; R759-E837 IonicContact NH2-OE2 2.89Å; R759-E837 PolarHBondContact NH2-OE2 2.86Å; E833-E837 PolarHBondContact O-N 2.85Å; E837-L839 VanDerWaalsContact C-N 3.29Å; E837-L839 PolarHBondContact O-N 3.04Å; E837-D840 PolarHBondContact O-N 3.38Å; E837-E841 WeakPolarHBondContact O-CG 3.17Å; E837-E841 PolarHBondContact O-N 2.89Å
838K80.3Confident74.3Confident125 Ų12563.5 Ų63.554%0.54331%0.307SS..Hα-helixtrans-60.1-39.3176.3-75.5179.3179.4-177.90112.2L834 Q835 L836 T842L834-K838 WeakPolarHBondContact O-CG 3.41Å; L834-K838 PolarHBondContact O-N 3.31Å; L834-K838 VanDerWaalsContact O-N 3.13Å; Q835-K838 PolarHBondContact O-N 3.11Å; L836-K838 PolarHBondContact O-N 2.82Å; K838-T842 PolarHBondContact O-N 2.82Å; K838-T842 PolarHBondContact O-OG1 2.66Å
839L77Confident74.5Confident31 Ų3156.7 Ų56.716%0.16228%0.281CS..Hα-helixtrans-66.4-42.2176.4-90.7155.5000111.8A811 A814 L818 Q835 L836 E837 T842 V843A811-L839 HydrophobicContact CB-CD2 4.31Å; A814-L839 HydrophobicContact CB-CD1 4.34Å; A814-L839 HydrophobicContact CB-CD2 3.92Å; L818-L839 HydrophobicContact CD1-CD1 3.33Å; L818-L839 HydrophobicContact CG-CD1 4.17Å; Q835-L839 PolarHBondContact O-N 3.19Å; L836-L839 WeakPolarHBondContact O-CB 3.43Å; L836-L839 PolarHBondContact O-N 3.22Å; E837-L839 VanDerWaalsContact C-N 3.29Å; E837-L839 PolarHBondContact O-N 3.04Å; L839-T842 PolarHBondContact O-N 2.94Å; L839-V843 WeakPolarHBondContact O-CG2 3.25Å; L839-V843 PolarHBondContact O-N 3.44Å
840D72.3Confident74.2Confident53 Ų5353.5 Ų53.528%0.28327%0.265SS..Hα-helixtrans-63.9-43.6177.6-78.3-5.5000111.3R815 L836 E837 T842 V843 Q844R815-D840 WeakPolarHBondContact CD-OD1 3.01Å; R815-D840 IonicContact CZ-OD1 3.72Å; R815-D840 IonicContact NE-OD1 3.37Å; R815-D840 PolarHBondContact NE-OD1 3.45Å; R815-D840 IonicContact NE-OD2 3.12Å; R815-D840 IonicContact NH2-OD1 2.64Å; R815-D840 PolarHBondContact NH2-OD1 3.32Å; R815-D840 IonicContact NH2-OD2 4Å; L836-D840 PolarHBondContact O-N 3.3Å; E837-D840 PolarHBondContact O-N 3.38Å; D840-T842 VanDerWaalsContact C-N 3.3Å; D840-T842 PolarHBondContact O-N 3.44Å; D840-V843 PolarHBondContact O-N 2.65Å; D840-Q844 WeakPolarHBondContact O-CG 3.48Å; D840-Q844 PolarHBondContact O-N 3.12Å
841E71.4Confident73.7Confident38 Ų3851.5 Ų51.518%0.17825%0.254CS..Hα-helixtrans-57.3-44.3171.4-72.7178.4173.400111.3R759 E837 V843 Q844 V845R759-E841 HydrophobicContact CG-CG 4.42Å; R759-E841 IonicContact CZ-OE1 3.05Å; R759-E841 IonicContact NE-OE1 2.84Å; E837-E841 WeakPolarHBondContact O-CG 3.17Å; E837-E841 PolarHBondContact O-N 2.89Å; E841-V843 VanDerWaalsContact C-N 3.32Å; E841-V843 PolarHBondContact O-N 2.9Å; E841-Q844 PolarHBondContact O-N 2.99Å; E841-V845 WeakPolarHBondContact O-CB 3.4Å; E841-V845 VanDerWaalsContact O-CG2 3.31Å; E841-V845 WeakPolarHBondContact O-CG2 3.47Å; E841-V845 PolarHBondContact O-N 3.18Å
842T73.7Confident73Confident32 Ų3245.1 Ų45.120%0.19622%0.224CC..Hα-helixtrans-68.7-31.9180-36.50000112.4K838 L839 D840 R846K838-T842 PolarHBondContact O-N 2.82Å; K838-T842 PolarHBondContact O-OG1 2.66Å; L839-T842 PolarHBondContact O-N 2.94Å; D840-T842 VanDerWaalsContact C-N 3.3Å; D840-T842 PolarHBondContact O-N 3.44Å; T842-R846 WeakPolarHBondContact O-CB 3.49Å; T842-R846 VanDerWaalsContact O-CG 3.25Å; T842-R846 WeakPolarHBondContact O-CG 3.28Å; T842-R846 PolarHBondContact O-N 2.84Å
843V72.2Confident72.6Confident36 Ų3644.4 Ų44.422%0.21822%0.221CC..Hα-helixtrans-69.6-45.3173.7170.10000110.5A811 L839 D840 E841 V845 R846 A847A811-V843 HydrophobicContact CB-CG2 3.76Å; L839-V843 WeakPolarHBondContact O-CG2 3.25Å; L839-V843 PolarHBondContact O-N 3.44Å; D840-V843 PolarHBondContact O-N 2.65Å; E841-V843 VanDerWaalsContact C-N 3.32Å; E841-V843 PolarHBondContact O-N 2.9Å; V843-V845 PolarHBondContact O-N 2.8Å; V843-R846 PolarHBondContact O-N 2.68Å; V843-A847 WeakPolarHBondContact O-CB 3.18Å; V843-A847 PolarHBondContact O-N 2.63Å
844Q69Low72.2Confident57 Ų5744.6 Ų44.627%0.26622%0.221SC..Hα-helixtrans-60.7-46.2178-72.5-178.316.600112D840 E841 R846 A847 G848D840-Q844 WeakPolarHBondContact O-CG 3.48Å; D840-Q844 PolarHBondContact O-N 3.12Å; E841-Q844 PolarHBondContact O-N 2.99Å; Q844-R846 VanDerWaalsContact C-N 3.29Å; Q844-R846 PolarHBondContact O-N 3.3Å; Q844-A847 PolarHBondContact O-N 3.47Å; Q844-G848 PolarHBondContact O-N 2.95Å
845V71.4Confident71.4Confident10 Ų1040.5 Ų40.56%0.06120%0.201CC..Hα-helixtrans-57.5-43.1175.8164.40000111.3L736 F758 L761 E841 V843 G848 R849L736-V845 HydrophobicContact CD2-CG1 3.48Å; L736-V845 VanDerWaalsContact CD2-CG1 3.48Å; F758-V845 HydrophobicContact CB-CG2 3.52Å; F758-V845 HydrophobicContact CD1-CG2 4.16Å; F758-V845 HydrophobicContact CD2-CG2 3.86Å; F758-V845 HydrophobicContact CG-CG2 3.58Å; L761-V845 HydrophobicContact CD1-CG2 4.37Å; E841-V845 WeakPolarHBondContact O-CB 3.4Å; E841-V845 VanDerWaalsContact O-CG2 3.31Å; E841-V845 WeakPolarHBondContact O-CG2 3.47Å; E841-V845 PolarHBondContact O-N 3.18Å; V843-V845 PolarHBondContact O-N 2.8Å; V845-G848 PolarHBondContact O-N 2.89Å; V845-R849 PolarHBondContact O-N 3.49Å; V845-R849 VanDerWaalsContact O-N 3.12Å
846R71.9Confident70.8Confident53 Ų5336.8 Ų36.820%0.218%0.183CC..Hα-helixtrans-72.5-36.2179-73.2-176-174.5108.45.7113.2E807 I808 T842 V843 Q844 G848 R849 S850E807-R846 IonicContact OE2-NE 3.48Å; E807-R846 PolarHBondContact OE2-NE 3.48Å; I808-R846 HydrophobicContact CG1-CB 3.89Å; T842-R846 WeakPolarHBondContact O-CB 3.49Å; T842-R846 VanDerWaalsContact O-CG 3.25Å; T842-R846 WeakPolarHBondContact O-CG 3.28Å; T842-R846 PolarHBondContact O-N 2.84Å; V843-R846 PolarHBondContact O-N 2.68Å; Q844-R846 VanDerWaalsContact C-N 3.29Å; Q844-R846 PolarHBondContact O-N 3.3Å; R846-G848 VanDerWaalsContact C-N 3.33Å; R846-R849 WeakPolarHBondContact O-CB 3.43Å; R846-R849 PolarHBondContact O-N 2.84Å; R846-S850 PolarHBondContact O-N 3.37Å
847A67.7Low70.2Confident31 Ų3140.2 Ų40.226%0.25620%0.199SC..Hα-helixtrans-65.2-38.6173.500000111.3L762 V843 Q844 R849 S850 L851L762-A847 HydrophobicContact CD1-CB 3.58Å; V843-A847 WeakPolarHBondContact O-CB 3.18Å; V843-A847 PolarHBondContact O-N 2.63Å; Q844-A847 PolarHBondContact O-N 3.47Å; A847-R849 VanDerWaalsContact C-N 3.29Å; A847-R849 PolarHBondContact O-N 3.12Å; A847-S850 WeakPolarHBondContact O-CB 3.34Å; A847-S850 PolarHBondContact O-N 3.05Å; A847-S850 VanDerWaalsContact O-N 3.14Å; A847-L851 PolarHBondContact O-N 2.89Å
848G67Low69.6Low2 Ų241.2 Ų41.22%0.02120%0.204CC..Hα-helixtrans-59.5-39.2170.100000112.7Q844 V845 R846 L851 I852Q844-G848 PolarHBondContact O-N 2.95Å; V845-G848 PolarHBondContact O-N 2.89Å; R846-G848 VanDerWaalsContact C-N 3.33Å; G848-L851 PolarHBondContact O-N 2.75Å; G848-I852 WeakPolarHBondContact O-CG1 3.46Å; G848-I852 PolarHBondContact O-N 2.7Å
849R70.3Confident68.6Low43 Ų4335.8 Ų35.816%0.16218%0.182CC..Hα-helixtrans-64.7-40.8172-71.6178.2168.4170.61.5112.8L736 D739 L804 V845 R846 A847 I852 I853L736-R849 HydrophobicContact CB-CG 4.33Å; L736-R849 PolarHBondContact O-NE 3.41Å; L736-R849 PolarHBondContact O-NH2 3.27Å; D739-R849 IonicContact OD2-NH2 2.85Å; D739-R849 PolarHBondContact OD2-NH2 2.79Å; L804-R849 HydrophobicContact CD1-CB 3.99Å; L804-R849 HydrophobicContact CD2-CB 4.1Å; V845-R849 PolarHBondContact O-N 3.49Å; V845-R849 VanDerWaalsContact O-N 3.12Å; R846-R849 WeakPolarHBondContact O-CB 3.43Å; R846-R849 PolarHBondContact O-N 2.84Å; A847-R849 VanDerWaalsContact C-N 3.29Å; A847-R849 PolarHBondContact O-N 3.12Å; R849-I852 PolarHBondContact O-N 3.41Å; R849-I853 PolarHBondContact O-N 3Å
850S70.8Confident68Low11 Ų1135.3 Ų35.38%0.07718%0.179CC..Hα-helixtrans-59.5-47.1175.3-156.90000111R846 A847 I852 I853 E854R846-S850 PolarHBondContact O-N 3.37Å; A847-S850 WeakPolarHBondContact O-CB 3.34Å; A847-S850 PolarHBondContact O-N 3.05Å; A847-S850 VanDerWaalsContact O-N 3.14Å; S850-I852 VanDerWaalsContact C-N 3.35Å; S850-I852 PolarHBondContact O-N 2.06Å; S850-I853 PolarHBondContact O-N 3.07Å; S850-E854 WeakPolarHBondContact O-CG 3.28Å; S850-E854 PolarHBondContact O-N 3.1Å; S850-E854 PolarHBondContact OG-OE1 2.7Å
851L65.5Low67.5Low50 Ų5038.9 Ų38.926%0.26219%0.194SC..Hα-helixtrans-58.7-41.4178.3-88.6159.8000113.2L762 A847 G848 I853 E854 C855L762-L851 HydrophobicContact CD2-CD1 3.3Å; A847-L851 PolarHBondContact O-N 2.89Å; G848-L851 PolarHBondContact O-N 2.75Å; L851-I853 VanDerWaalsContact C-N 3.25Å; L851-I853 PolarHBondContact O-N 2.79Å; L851-E854 PolarHBondContact O-N 2.9Å; L851-C855 VanDerWaalsContact O-CB 3.3Å; L851-C855 WeakPolarHBondContact O-CB 3.5Å; L851-C855 PolarHBondContact O-N 3.42Å; L851-C855 PolarHBondContact O-SG 3.44Å
852I67.1Low67.1Low4 Ų441.9 Ų41.92%0.02121%0.207CC..Hα-helixtrans-59.5-40.8176.3-64.7161.8000110.8L733 A777 M780 L784 G848 R849 S850 E856L733-I852 HydrophobicContact CD1-CD1 3.86Å; L733-I852 HydrophobicContact CD1-CG1 4.37Å; L733-I852 HydrophobicContact CD2-CD1 3.94Å; L733-I852 HydrophobicContact CD2-CG1 3.96Å; L733-I852 HydrophobicContact CG-CD1 3.57Å; L733-I852 HydrophobicContact CG-CG1 4.15Å; A777-I852 HydrophobicContact CB-CB 4.46Å; A777-I852 HydrophobicContact CB-CG1 3.69Å; M780-I852 HydrophobicContact CE-CD1 4.11Å; M780-I852 HydrophobicContact CE-CG2 4.45Å; L784-I852 HydrophobicContact CD1-CG2 3.5Å; G848-I852 WeakPolarHBondContact O-CG1 3.46Å; G848-I852 PolarHBondContact O-N 2.7Å; R849-I852 PolarHBondContact O-N 3.41Å; S850-I852 VanDerWaalsContact C-N 3.35Å; S850-I852 PolarHBondContact O-N 2.06Å; I852-E856 PolarHBondContact O-N 3.35Å
853I68.1Low66.6Low2 Ų244.2 Ų44.21%0.0122%0.219CC..Hα-helixtrans-78.1-37.7-177.3-68.8161.3000111.7I797 Q800 I801 L804 R849 S850 L851 E856 Q857I797-I853 HydrophobicContact CG2-CG2 3.65Å; Q800-I853 HydrophobicContact CB-CD1 4.16Å; I801-I853 HydrophobicContact CD1-CG2 3.78Å; I801-I853 HydrophobicContact CG1-CG2 3.38Å; L804-I853 HydrophobicContact CD1-CD1 3.26Å; R849-I853 PolarHBondContact O-N 3Å; S850-I853 PolarHBondContact O-N 3.07Å; L851-I853 VanDerWaalsContact C-N 3.25Å; L851-I853 PolarHBondContact O-N 2.79Å; I853-E856 WeakPolarHBondContact O-CB 3.32Å; I853-E856 PolarHBondContact O-N 2.79Å; I853-E856 VanDerWaalsContact O-N 3.15Å; I853-Q857 PolarHBondContact O-N 2.95Å
854E68.6Low66.3Low90 Ų9045.1 Ų45.142%0.42122%0.22SC..Hα-helixtrans-64.5-41.7174-74.4166.6-150.600111.3S850 L851 E856 Q857 E858S850-E854 WeakPolarHBondContact O-CG 3.28Å; S850-E854 PolarHBondContact O-N 3.1Å; S850-E854 PolarHBondContact OG-OE1 2.7Å; L851-E854 PolarHBondContact O-N 2.9Å; E854-E856 PolarHBondContact O-N 3.42Å; E854-Q857 WeakPolarHBondContact O-CB 3.43Å; E854-Q857 PolarHBondContact O-N 3.46Å; E854-E858 PolarHBondContact O-N 3.33Å
855C63.6Low66Low8 Ų846.9 Ų46.95%0.05423%0.232CC..Hα-helixtrans-63.3-24.2174.1-68.30000112.8K778 L851 A859K778-C855 HydrophobicContact CB-CB 4.4Å; K778-C855 HydrophobicContact CG-CB 3.81Å; K778-C855 WeakPolarHBondContact CG-SG 3.44Å; L851-C855 VanDerWaalsContact O-CB 3.3Å; L851-C855 WeakPolarHBondContact O-CB 3.5Å; L851-C855 PolarHBondContact O-N 3.42Å; L851-C855 PolarHBondContact O-SG 3.44Å; C855-A859 WeakPolarHBondContact O-CB 3.15Å; C855-A859 PolarHBondContact O-N 3.38Å; C855-A859 VanDerWaalsContact O-N 3.09Å
856E66Low65.7Low8 Ų851.9 Ų51.94%0.03725%0.254CS..Hα-helixtrans-74.9-34.7171.9-174.2174-178.200111.9G781 L784 R793 I797 I852 I853 E854 K860G781-E856 VanDerWaalsContact O-CD 3.28Å; G781-E856 VanDerWaalsContact O-CG 3.22Å; G781-E856 WeakPolarHBondContact O-CG 3.28Å; L784-E856 WeakPolarHBondContact CB-OE2 3.46Å; R793-E856 IonicContact NE-OE1 2.67Å; I797-E856 VanDerWaalsContact CD1-CD 3.45Å; I797-E856 HydrophobicContact CD1-CG 3.97Å; I797-E856 VanDerWaalsContact CD1-OE1 3.27Å; I797-E856 WeakPolarHBondContact CD1-OE1 3.36Å; I852-E856 PolarHBondContact O-N 3.35Å; I853-E856 WeakPolarHBondContact O-CB 3.32Å; I853-E856 PolarHBondContact O-N 2.79Å; I853-E856 VanDerWaalsContact O-N 3.15Å; E854-E856 PolarHBondContact O-N 3.42Å; E856-K860 WeakPolarHBondContact O-CB 2.98Å; E856-K860 PolarHBondContact O-N 2.93Å
857Q66.2Low65.4Low87 Ų8754.1 Ų54.141%0.40727%0.267SS..Hα-helixtrans-63.7-44.7169.3-82.2-168.5-55.500111.5I853 E854 A859 K860 E861I853-Q857 PolarHBondContact O-N 2.95Å; E854-Q857 WeakPolarHBondContact O-CB 3.43Å; E854-Q857 PolarHBondContact O-N 3.46Å; Q857-A859 PolarHBondContact O-N 3.2Å; Q857-K860 WeakPolarHBondContact O-CA 3.44Å; Q857-K860 WeakPolarHBondContact O-CB 3.5Å; Q857-K860 PolarHBondContact O-N 2.92Å; Q857-E861 PolarHBondContact O-N 2.98Å
858E62.2Low65.4Low95 Ų9558.5 Ų58.544%0.44428%0.282SS..Hα-helixtrans-58.3-50.1175.8-73.4-173.2172.400111.5K778 E854 K860 E861 E862K778-E858 IonicContact NZ-OE2 3.94Å; K778-E858 PolarHBondContact NZ-OE2 3.09Å; E854-E858 PolarHBondContact O-N 3.33Å; E858-K860 PolarHBondContact O-N 2.8Å; E858-E861 PolarHBondContact O-N 3.04Å; E858-E862 PolarHBondContact O-N 3.16Å; E858-E862 VanDerWaalsContact O-N 3.16Å
859A59.3Low65.2Low10 Ų1064.4 Ų64.48%0.08331%0.309CS..Hα-helixtrans-62.8-14.217800000113.7K782 C855 Q857 L863K782-A859 HydrophobicContact CD-CB 4.19Å; K782-A859 HydrophobicContact CG-CB 3.62Å; C855-A859 WeakPolarHBondContact O-CB 3.15Å; C855-A859 PolarHBondContact O-N 3.38Å; C855-A859 VanDerWaalsContact O-N 3.09Å; Q857-A859 PolarHBondContact O-N 3.2Å; A859-L863 WeakPolarHBondContact O-CG 3.22Å
860K62.9Low65.1Low22 Ų2269 Ų6910%0.09633%0.332CS..Hα-helixtrans-95-37.6178.2-173.7176.4-167.2151.20112.7L790 K794 E856 Q857 E858 E862 L863 E864L790-K860 PolarHBondContact O-NZ 2.82Å; K794-K860 HydrophobicContact CG-CD 4.32Å; E856-K860 WeakPolarHBondContact O-CB 2.98Å; E856-K860 PolarHBondContact O-N 2.93Å; Q857-K860 WeakPolarHBondContact O-CA 3.44Å; Q857-K860 WeakPolarHBondContact O-CB 3.5Å; Q857-K860 PolarHBondContact O-N 2.92Å; E858-K860 PolarHBondContact O-N 2.8Å; K860-E862 PolarHBondContact O-N 3.03Å; K860-L863 CarbonylContact O-C 3.59Å; K860-L863 PolarHBondContact O-N 3.32Å; K860-E864 WeakPolarHBondContact CE-OE1 3.4Å; K860-E864 WeakPolarHBondContact CG-OE1 3.3Å; K860-E864 PolarHBondContact O-N 3.23Å
861E62.9Low64.9Low128 Ų12875 Ų7560%0.59836%0.359SS*.Hα-helixtrans-52.9-42.1165.7-69.9179.5175.500108.8Q857 E858 L863 E864 D865Q857-E861 PolarHBondContact O-N 2.98Å; E858-E861 PolarHBondContact O-N 3.04Å; E861-L863 PolarHBondContact O-N 3.22Å; E861-E864 PolarHBondContact O-N 2.85Å; E861-D865 WeakPolarHBondContact O-CB 3.28Å; E861-D865 PolarHBondContact O-N 3.2Å
862E62.8Low65Low100 Ų10079.1 Ų79.147%0.46738%0.377SS..Hα-helixtrans-57.5-40.4171.5-67.5179.4166.800113.8K782 E858 K860 E866K782-E862 IonicContact NZ-OE2 2.65Å; K782-E862 PolarHBondContact NZ-OE2 3.26Å; E858-E862 PolarHBondContact O-N 3.16Å; E858-E862 VanDerWaalsContact O-N 3.16Å; K860-E862 PolarHBondContact O-N 3.03Å; E862-E866 VanDerWaalsContact O-CG 3.29Å; E862-E866 WeakPolarHBondContact O-CG 3.44Å; E862-E866 PolarHBondContact O-N 3.4Å; E862-E866 VanDerWaalsContact O-N 3.14Å
863L63.2Low65Low82 Ų8284.7 Ų84.743%0.42940%0.403SS..Hα-helixtrans-80-32-178.6-73.1171.4000113.3A859 K860 E861 E866 E867A859-L863 WeakPolarHBondContact O-CG 3.22Å; K860-L863 CarbonylContact O-C 3.59Å; K860-L863 PolarHBondContact O-N 3.32Å; E861-L863 PolarHBondContact O-N 3.22Å; L863-E866 PolarHBondContact O-N 2.8Å; L863-E867 PolarHBondContact O-N 3.34Å
864E65.9Low64.9Low55 Ų5589.4 Ų89.426%0.25743%0.425SS..Hα-helixtrans-71-41174.5-80.5169.3-14800110.4K794 K860 E861 E866 E867 E868K794-E864 WeakPolarHBondContact CE-OE1 3.32Å; K794-E864 IonicContact NZ-OE1 2.7Å; K794-E864 PolarHBondContact NZ-OE1 3.34Å; K794-E864 IonicContact NZ-OE2 3.08Å; K794-E864 PolarHBondContact NZ-OE2 2.9Å; K860-E864 WeakPolarHBondContact CE-OE1 3.4Å; K860-E864 WeakPolarHBondContact CG-OE1 3.3Å; K860-E864 PolarHBondContact O-N 3.23Å; E861-E864 PolarHBondContact O-N 2.85Å; E864-E866 VanDerWaalsContact C-N 3.29Å; E864-E866 PolarHBondContact O-N 3.37Å; E864-E867 PolarHBondContact O-N 3.29Å; E864-E868 WeakPolarHBondContact O-CB 3.28Å; E864-E868 WeakPolarHBondContact O-CG 3Å; E864-E868 PolarHBondContact O-N 2.89Å
865D63.1Low64.6Low94 Ų9490.7 Ų90.750%0.50343%0.431SS..Hα-helixtrans-59.8-41.1170.9-67.9-17.4000110.4E861 E869E861-D865 WeakPolarHBondContact O-CB 3.28Å; E861-D865 PolarHBondContact O-N 3.2Å; D865-E869 WeakPolarHBondContact O-CB 3.49Å; D865-E869 VanDerWaalsContact O-CG 3.28Å; D865-E869 WeakPolarHBondContact O-CG 3.43Å; D865-E869 PolarHBondContact O-N 3.45Å
866E64Low64.6Low115 Ų11596.9 Ų96.954%0.53746%0.459SS..Hα-helixtrans-66.2-41.1174.7-77.7179.4-176.700113.1E862 L863 E864 E870E862-E866 VanDerWaalsContact O-CG 3.29Å; E862-E866 WeakPolarHBondContact O-CG 3.44Å; E862-E866 PolarHBondContact O-N 3.4Å; E862-E866 VanDerWaalsContact O-N 3.14Å; L863-E866 PolarHBondContact O-N 2.8Å; E864-E866 VanDerWaalsContact C-N 3.29Å; E864-E866 PolarHBondContact O-N 3.37Å; E866-E870 WeakPolarHBondContact O-CG 3.27Å; E866-E870 PolarHBondContact O-N 3.05Å
867E66Low64.4Low100 Ų100102.3 Ų102.347%0.46749%0.485SS..Hα-helixtrans-69-39.8176.6-78.2-173.5171.800112L790 L863 E864 E870 E871L790-E867 VanDerWaalsContact CD1-OE1 3.29Å; L790-E867 WeakPolarHBondContact CD1-OE1 3.35Å; L790-E867 VanDerWaalsContact CD1-OE2 3.31Å; L790-E867 WeakPolarHBondContact CD1-OE2 3.4Å; L863-E867 PolarHBondContact O-N 3.34Å; E864-E867 PolarHBondContact O-N 3.29Å; E867-E870 PolarHBondContact O-N 3.32Å; E867-E871 WeakPolarHBondContact O-CG 3.39Å; E867-E871 PolarHBondContact O-N 3.5Å
868E67.2Low64.1Low122 Ų122105.6 Ų105.657%0.5749%0.493SS*.Hα-helixtrans-64.6-41.6174.4-74.1-173-179.800111E864 E871 E872E864-E868 WeakPolarHBondContact O-CB 3.28Å; E864-E868 WeakPolarHBondContact O-CG 3Å; E864-E868 PolarHBondContact O-N 2.89Å; E868-E871 PolarHBondContact O-N 3.26Å; E868-E872 WeakPolarHBondContact O-CB 3.34Å; E868-E872 WeakPolarHBondContact O-CG 3.44Å; E868-E872 PolarHBondContact O-N 3.08Å
869E64.5Low63.7Low127 Ų127108.4 Ų108.459%0.59351%0.507SS*.Hα-helixtrans-62.2-42.2173.4-78.4-175178.200112D865 E872 E873D865-E869 WeakPolarHBondContact O-CB 3.49Å; D865-E869 VanDerWaalsContact O-CG 3.28Å; D865-E869 WeakPolarHBondContact O-CG 3.43Å; D865-E869 PolarHBondContact O-N 3.45Å; E869-E872 PolarHBondContact O-N 2.95Å; E869-E873 WeakPolarHBondContact O-CB 3.36Å; E869-E873 WeakPolarHBondContact O-CG 3.43Å; E869-E873 PolarHBondContact O-N 3.25Å
870E66.7Low63.4Low139 Ų139115.6 Ų115.665%0.6554%0.538SS*.Hα-helixtrans-66.4-39176.2-76.2-168172.500112.4E866 E867 E873 E874E866-E870 WeakPolarHBondContact O-CG 3.27Å; E866-E870 PolarHBondContact O-N 3.05Å; E867-E870 PolarHBondContact O-N 3.32Å; E870-E873 PolarHBondContact O-N 2.62Å; E870-E874 PolarHBondContact O-N 3.31Å
871E67.2Low62.4Low137 Ų137122.4 Ų122.464%0.6457%0.57SS**Hα-helixtrans-66.3-41.7175.6-76.3-167.417100111.9E867 E868 E874 E875E867-E871 WeakPolarHBondContact O-CG 3.39Å; E867-E871 PolarHBondContact O-N 3.5Å; E868-E871 PolarHBondContact O-N 3.26Å; E871-E874 PolarHBondContact O-N 3.1Å; E871-E875 WeakPolarHBondContact O-CB 3.44Å; E871-E875 PolarHBondContact O-N 3.46Å
872E67.2Low62Low136 Ų136121.2 Ų121.264%0.63657%0.574SS**Hα-helixtrans-62.4-43.5173.9-75.9-168.9168.800111.4E868 E869 E874 E875 E876E868-E872 WeakPolarHBondContact O-CB 3.34Å; E868-E872 WeakPolarHBondContact O-CG 3.44Å; E868-E872 PolarHBondContact O-N 3.08Å; E869-E872 PolarHBondContact O-N 2.95Å; E872-E874 PolarHBondContact O-N 3.36Å; E872-E875 PolarHBondContact O-N 2.97Å; E872-E876 PolarHBondContact O-N 2.75Å
873E67.3Low61.3Low121 Ų121122.1 Ų122.157%0.56559%0.589SS**Hα-helixtrans-63.9-39.5175.9-78.1-165172.300112.4E869 E870 Q877E869-E873 WeakPolarHBondContact O-CB 3.36Å; E869-E873 WeakPolarHBondContact O-CG 3.43Å; E869-E873 PolarHBondContact O-N 3.25Å; E870-E873 PolarHBondContact O-N 2.62Å; E873-Q877 VanDerWaalsContact O-CG 3.28Å; E873-Q877 WeakPolarHBondContact O-CG 3.31Å; E873-Q877 PolarHBondContact O-N 3.11Å
874E65.6Low60.1Low101 Ų101127.5 Ų127.547%0.47261%0.611SS.*Hα-helixtrans-68.8-35.8175.1-78.4-156.916900112.5E870 E871 E872 Q877 R878E870-E874 PolarHBondContact O-N 3.31Å; E871-E874 PolarHBondContact O-N 3.1Å; E872-E874 PolarHBondContact O-N 3.36Å; E874-Q877 PolarHBondContact O-N 2.77Å; E874-R878 WeakPolarHBondContact O-CG 3.46Å; E874-R878 PolarHBondContact O-N 3.25Å; E874-R878 IonicContact OE2-CZ 3.55Å; E874-R878 IonicContact OE2-NH1 2.74Å; E874-R878 PolarHBondContact OE2-NH1 3.31Å; E874-R878 IonicContact OE2-NH2 2.77Å; E874-R878 PolarHBondContact OE2-NH2 3.26Å
875E63.2Low58.9Low117 Ų117129.7 Ų129.755%0.54763%0.633SS.*Hα-helixtrans-70.8-39.1178.4-151.6174.9-15200111.3E871 E872 R878 Q879E871-E875 WeakPolarHBondContact O-CB 3.44Å; E871-E875 PolarHBondContact O-N 3.46Å; E872-E875 PolarHBondContact O-N 2.97Å; E875-R878 PolarHBondContact O-N 3.3Å; E875-Q879 WeakPolarHBondContact O-CG 3.1Å; E875-Q879 PolarHBondContact O-N 2.87Å
876E63.7Low57.8Low138 Ų138132.8 Ų132.865%0.64565%0.649SS**Hα-helixtrans-59.5-45.2168.6-81.5-163.5150.700111.4E872 R878 Q879 E880E872-E876 PolarHBondContact O-N 2.75Å; E876-R878 VanDerWaalsContact C-N 3.33Å; E876-R878 PolarHBondContact O-N 3.11Å; E876-Q879 PolarHBondContact O-N 2.89Å; E876-E880 PolarHBondContact O-N 2.78Å
877Q61Low56.5Low122 Ų122135.1 Ų135.157%0.5767%0.665SS**Hα-helixtrans-63.6-36.8177.8-75.7174.747.300112.9E873 E874 E880 E881E873-Q877 VanDerWaalsContact O-CG 3.28Å; E873-Q877 WeakPolarHBondContact O-CG 3.31Å; E873-Q877 PolarHBondContact O-N 3.11Å; E874-Q877 PolarHBondContact O-N 2.77Å; Q877-E880 PolarHBondContact O-N 2.92Å; Q877-E881 PolarHBondContact O-N 3.25Å
878R59.6Low55.1Low157 Ų157139 Ų13959%0.59268%0.683SS**Hα-helixtrans-69.1-33.1175.2-79.9-174-85.2-90.66.2112.5E874 E875 E876 E880E874-R878 WeakPolarHBondContact O-CG 3.46Å; E874-R878 PolarHBondContact O-N 3.25Å; E874-R878 IonicContact OE2-CZ 3.55Å; E874-R878 IonicContact OE2-NH1 2.74Å; E874-R878 PolarHBondContact OE2-NH1 3.31Å; E874-R878 IonicContact OE2-NH2 2.77Å; E874-R878 PolarHBondContact OE2-NH2 3.26Å; E875-R878 PolarHBondContact O-N 3.3Å; E876-R878 VanDerWaalsContact C-N 3.33Å; E876-R878 PolarHBondContact O-N 3.11Å; R878-E880 VanDerWaalsContact C-N 3.33Å
879Q55.4Low53.4Low154 Ų154136.6 Ų136.672%0.7269%0.691SS**Hα-helixtrans-74.7-24.6175-70-177.431.400112.7E875 E876E875-Q879 WeakPolarHBondContact O-CG 3.1Å; E875-Q879 PolarHBondContact O-N 2.87Å; E876-Q879 PolarHBondContact O-N 2.89Å
880E53.1Low51.9Low160 Ų160134.9 Ų134.975%0.74870%0.699SS**Hα-helixtrans-82.4-14.1177.6-75-162.3154.800114.8E876 Q877 R878 P882E876-E880 PolarHBondContact O-N 2.78Å; Q877-E880 PolarHBondContact O-N 2.92Å; R878-E880 VanDerWaalsContact C-N 3.33Å; E880-P882 WeakPolarHBondContact O-CD 3.28Å
881E41.2Very low50.2Low165 Ų165133.4 Ų133.477%0.77170%0.703SS**SBendtrans-73.1111.5175.5-80.7-158.5157.200111.7Q877Q877-E881 PolarHBondContact O-N 3.25Å
882P55Low48.6Very low103 Ų103132.7 Ų132.767%0.66971%0.714SS**  trans-75.1146.2-174.6-5.922.9000110.9E880 H884E880-P882 WeakPolarHBondContact O-CD 3.28Å; P882-H884 PolarHBondContact O-N 3.44Å
883P47.3Very low46.9Very low120 Ų120134 Ų13478%0.77973%0.725SS**  trans-62.1117.2174.824.9-31.2000109.7S885P883-S885 PolarHBondContact O-N 2.94Å
884H38.1Very low45.3Very low195 Ų195134.2 Ų134.290%0.90374%0.739SS**  trans-5698.1167.9-88.9-74.3000109.5P882P882-H884 PolarHBondContact O-N 3.44Å
885S41.3Very low43.5Very low101 Ų101137.4 Ų137.471%0.70675%0.753SS**  trans-115.5110.616364.60000108.7P883 N887P883-S885 PolarHBondContact O-N 2.94Å; S885-N887 PolarHBondContact O-N 3.13Å; S885-N887 VanDerWaalsContact O-N 3.11Å
886D38.8Very low42.1Very low159 Ų159140.4 Ų140.485%0.8577%0.768SS**  trans-48111.9168.4-66-50.9000109.7E888D886-E888 PolarHBondContact O-N 2.96Å
887N37.2Very low40.7Very low164 Ų164143.9 Ų143.988%0.87778%0.78SS**  trans-83.7102.2-177.6-153.45.8000108.7S885S885-N887 PolarHBondContact O-N 3.13Å; S885-N887 VanDerWaalsContact O-N 3.11Å
888E36.5Very low39.3Very low182 Ų182142 Ų14285%0.8579%0.786SS**  trans-56.2134.5169.9-67.7-175.2142.400111D886D886-E888 PolarHBondContact O-N 2.96Å
889G32.5Very low38Very low71 Ų71142.8 Ų142.873%0.73280%0.801SS**  trans-80162.816400000111.6
890A33.2Very low37.1Very low91 Ų91145 Ų14575%0.75281%0.811SS**  trans91.993164.500000117.9
891S29.5Very low36.2Very low107 Ų107142.4 Ų142.475%0.74881%0.811SS**  41.6116.9120.568.90000118.2
892S35.3Very low36Very low123 Ų123141.6 Ų141.686%0.8682%0.817SS**  178146.711147.20000112.2
893N30.2Very low35Very low163 Ų163141.6 Ų141.687%0.87282%0.819SS**  trans-38.4132.2173.3-70.2-30.8000115.5
894C33.9Very low34.4Very low126 Ų126147.7 Ų147.785%0.85184%0.844SS**  trans-145.491.1140.9-159.40000109.2
895E28.7Very low34.2Very low167 Ų167145.3 Ų145.378%0.7884%0.841SS**  trans-61.9159.1152.3-70.3178.9141.300109.2
896Q32.1Very low33.9Very low180 Ų180147.6 Ų147.684%0.84185%0.848SS**  trans88.798.1169.9-52.4178.6-9.300117
897K34.8Very low33.6Very low211 Ų211147 Ų14792%0.91785%0.848SS**  -161.5121.6116.7-107.1166.6-174.6176.70111.3
898A31.7Very low33.4Very low84 Ų84146 Ų14669%0.69485%0.847SS**  trans-72.3150.1177.100000112.1
899L33.1Very low33.2Very low173 Ų173143.8 Ų143.891%0.90685%0.846SS**  trans45.787.6139.7-67.5158.2000116.2
900Q35.1Very low33.2Very low199 Ų199148.6 Ų148.693%0.9385%0.854SS**  trans-93.5113.1151.4-101.6178.7-1800109.3
901S34.6Very low33.3Very low107 Ų107152.7 Ų152.775%0.74886%0.861SS**  trans-47.8132.2172.247.50000113.4S903S901-S903 PolarHBondContact O-N 3.09Å
902V37.1Very low33.5Very low148 Ų148156.2 Ų156.290%0.89787%0.87SS**  trans-55.9115.9158.9175.90000108.3
903S34Very low33.4Very low102 Ų102159 Ų15971%0.71387%0.871SS**  trans-81.4129.1175.2540000110.6S901S901-S903 PolarHBondContact O-N 3.09Å
904L35.5Very low33.7Very low248 Ų248158.6 Ų158.6100%1.29887%0.871SS**  trans43.90155.3-82.4157.5000119.4

Retrieved 904 of 904 residues in 410.9 ms (Link to these results)

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