A0A5K4EP97_SCHMA Loading...

Carbonyl reductase (NADPH)

AlphaFold DB , UniProt , Accession A0A5K4EP97, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 102 aa.

						>A0A5K4EP97_SCHMA|A0A5K4EP97
MRSAEDGTYSEKGWVSSAYAVSKIGVTKASFIFGEMLKDDPRRIVVNSCCPGFVDTDMTDHKGVKTTDEGADTPFYLATLPIDSKEPNNQFVYERKVVKWSK
					

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(Predicted Aligned Error values between residue pairs)

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Site	Residue	pLDDT	pLDDT confidence	pLDDT₁₀	pLDDT10 confidence	SASA	SASA [Å²]	SASA₁₀	SASA10 [Å²]	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
1	M	73.5	Confident	91.1	Very high	183 Å²	183	100 Å²	100	90%	0.901	52%	0.524	S	S	*	.				0	-63.8	0	-149.5	-178.6	-80.7	0	0	109.9	S3 A4 E5	M1-S3 PolarHBondContact O-N 3.37Å; M1-A4 WeakPolarHBondContact O-CA 3.26Å; M1-A4 WeakPolarHBondContact O-CB 3.14Å; M1-A4 PolarHBondContact O-N 2.64Å; M1-E5 WeakPolarHBondContact CG-OE1 3.25Å; M1-E5 PolarHBondContact O-N 2.97Å; M1-E5 VanDerWaalsContact O-N 3.16Å
2	R	89.5	Confident	91.3	Very high	207 Å²	207	103.8 Å²	103.8	78%	0.781	53%	0.533	S	S	*	.	H	α-helix	trans	-44.4	-51.9	177.8	-64.7	-176.7	-177	174.3	-0	115.7	A4 E5 D6	R2-A4 PolarHBondContact O-N 3.06Å; R2-E5 WeakPolarHBondContact CA-OE2 3.49Å; R2-E5 WeakPolarHBondContact O-CB 3.19Å; R2-E5 PolarHBondContact O-N 3.25Å; R2-D6 PolarHBondContact O-N 2.94Å
3	S	91.1	Very high	91.5	Very high	23 Å²	23	100.8 Å²	100.8	16%	0.161	54%	0.544	C	S	.	.	H	α-helix	trans	-64.9	-23.2	-179.3	63.1	0	0	0	0	114.5	M1 D6 G7 T8 Y9	M1-S3 PolarHBondContact O-N 3.37Å; S3-D6 WeakPolarHBondContact CA-OD1 3.26Å; S3-G7 CarbonylContact O-C 3.59Å; S3-G7 PolarHBondContact O-N 3.26Å; S3-T8 CarbonylContact O-C 3.54Å; S3-T8 PolarHBondContact O-N 2.7Å; S3-Y9 WeakPolarHBondContact O-CA 3.2Å; S3-Y9 WeakPolarHBondContact O-CB 3.19Å; S3-Y9 PolarHBondContact O-N 3.02Å
4	A	91	Very high	91.7	Very high	67 Å²	67	103.6 Å²	103.6	55%	0.554	54%	0.543	S	S	*	.	H	α-helix	trans	-79.8	-34.2	173.5	0	0	0	0	0	111.1	M1 R2	M1-A4 WeakPolarHBondContact O-CA 3.26Å; M1-A4 WeakPolarHBondContact O-CB 3.14Å; M1-A4 PolarHBondContact O-N 2.64Å; R2-A4 PolarHBondContact O-N 3.06Å
5	E	92.1	Very high	91.8	Very high	138 Å²	138	102 Å²	102	65%	0.645	54%	0.539	S	S	*	.	H	α-helix	trans	-72.1	-41.7	179.4	-65.7	164.9	167.1	0	0	112.3	M1 R2	M1-E5 WeakPolarHBondContact CG-OE1 3.25Å; M1-E5 PolarHBondContact O-N 2.97Å; M1-E5 VanDerWaalsContact O-N 3.16Å; R2-E5 WeakPolarHBondContact CA-OE2 3.49Å; R2-E5 WeakPolarHBondContact O-CB 3.19Å; R2-E5 PolarHBondContact O-N 3.25Å
6	D	93.8	Very high	91.9	Very high	98 Å²	98	101.7 Å²	101.7	52%	0.524	55%	0.548	S	S	.	.	S	Bend	trans	-88.4	-0.2	-179.9	64.7	23.9	0	0	0	113.8	R2 S3 T8	R2-D6 PolarHBondContact O-N 2.94Å; S3-D6 WeakPolarHBondContact CA-OD1 3.26Å; D6-T8 VanDerWaalsContact C-N 3.29Å; D6-T8 PolarHBondContact O-N 3.26Å; D6-T8 VanDerWaalsContact OD1-CB 3.27Å; D6-T8 WeakPolarHBondContact OD1-CB 3.43Å; D6-T8 WeakPolarHBondContact OD1-CG2 3.26Å; D6-T8 PolarHBondContact OD1-N 3.49Å; D6-T8 PolarHBondContact OD1-OG1 2.96Å
7	G	92.1	Very high	92	Very high	41 Å²	41	98.6 Å²	98.6	42%	0.423	54%	0.536	S	S	.	.	S	Bend	trans	76.9	3.9	179.1	0	0	0	0	0	115.6	S3 Y9	S3-G7 CarbonylContact O-C 3.59Å; S3-G7 PolarHBondContact O-N 3.26Å; G7-Y9 VanDerWaalsContact C-N 3.28Å; G7-Y9 PolarHBondContact O-N 3.36Å
8	T	95.2	Very high	92.2	Very high	37 Å²	37	97.7 Å²	97.7	23%	0.227	54%	0.544	C	S	.	.	G	3₁₀ helix	trans	-85.1	9.6	-178.4	66.8	0	0	0	0	114.1	S3 D6 S10 E11 K12	S3-T8 CarbonylContact O-C 3.54Å; S3-T8 PolarHBondContact O-N 2.7Å; D6-T8 VanDerWaalsContact C-N 3.29Å; D6-T8 PolarHBondContact O-N 3.26Å; D6-T8 VanDerWaalsContact OD1-CB 3.27Å; D6-T8 WeakPolarHBondContact OD1-CB 3.43Å; D6-T8 WeakPolarHBondContact OD1-CG2 3.26Å; D6-T8 PolarHBondContact OD1-N 3.49Å; D6-T8 PolarHBondContact OD1-OG1 2.96Å; T8-S10 VanDerWaalsContact C-N 3.25Å; T8-S10 PolarHBondContact O-N 2.84Å; T8-E11 WeakPolarHBondContact O-CB 3.27Å; T8-E11 PolarHBondContact O-N 3.02Å; T8-K12 PolarHBondContact O-N 2.67Å
9	Y	94.3	Very high	92.4	Very high	78 Å²	78	99.9 Å²	99.9	31%	0.306	54%	0.544	S	S	.	.	G	3₁₀ helix	trans	-57.8	-34.5	-174.1	63	-97.3	0	0	0	113.4	S3 G7 E11 K12 G13 W14 S16	S3-Y9 WeakPolarHBondContact O-CA 3.2Å; S3-Y9 WeakPolarHBondContact O-CB 3.19Å; S3-Y9 PolarHBondContact O-N 3.02Å; G7-Y9 VanDerWaalsContact C-N 3.28Å; G7-Y9 PolarHBondContact O-N 3.36Å; Y9-E11 VanDerWaalsContact C-N 3.32Å; Y9-E11 PolarHBondContact O-N 2.9Å; Y9-K12 CarbonylContact O-C 3.5Å; Y9-K12 PolarHBondContact O-N 3.49Å; Y9-K12 VanDerWaalsContact O-N 3.12Å; Y9-G13 PolarHBondContact O-N 3.28Å; Y9-W14 HydrophobicContact CD2-CB 4.32Å; Y9-W14 WeakPolarHBondContact O-CB 3.4Å; Y9-W14 PolarHBondContact O-N 3.29Å; Y9-S16 VanDerWaalsContact CE2-CA 3.45Å; Y9-S16 WeakPolarHBondContact OH-CB 3.39Å
10	S	93.9	Very high	92.6	Very high	77 Å²	77	96.7 Å²	96.7	54%	0.538	53%	0.531	S	S	.	.	G	3₁₀ helix	trans	-66.6	-34.5	178.6	52.3	0	0	0	0	112.1	T8 K12 G13	T8-S10 VanDerWaalsContact C-N 3.25Å; T8-S10 PolarHBondContact O-N 2.84Å; S10-K12 PolarHBondContact O-N 2.86Å; S10-G13 PolarHBondContact O-N 2.86Å
11	E	95.2	Very high	92.7	Very high	151 Å²	151	94.2 Å²	94.2	71%	0.706	52%	0.519	S	S	*	.	T	Hydrogen-bonded Turn	trans	-67	-25.1	174.9	-55.4	177.2	-177.7	0	0	111.9	T8 Y9 G13	T8-E11 WeakPolarHBondContact O-CB 3.27Å; T8-E11 PolarHBondContact O-N 3.02Å; Y9-E11 VanDerWaalsContact C-N 3.32Å; Y9-E11 PolarHBondContact O-N 2.9Å; E11-G13 VanDerWaalsContact C-N 3.3Å
12	K	93.6	Very high	93.9	Very high	145 Å²	145	88.4 Å²	88.4	63%	0.63	50%	0.496	S	S	*	.	T	Hydrogen-bonded Turn	trans	-89	6.2	173.4	-56.8	-57.7	-177.5	-170.2	0	113.1	T8 Y9 S10	T8-K12 PolarHBondContact O-N 2.67Å; Y9-K12 CarbonylContact O-C 3.5Å; Y9-K12 PolarHBondContact O-N 3.49Å; Y9-K12 VanDerWaalsContact O-N 3.12Å; S10-K12 PolarHBondContact O-N 2.86Å
13	G	93.9	Very high	94.3	Very high	66 Å²	66	83.1 Å²	83.1	68%	0.68	48%	0.479	S	S	*	.	T	Hydrogen-bonded Turn	trans	81.3	9.3	177.6	0	0	0	0	0	115.1	Y9 S10 E11	Y9-G13 PolarHBondContact O-N 3.28Å; S10-G13 PolarHBondContact O-N 2.86Å; E11-G13 VanDerWaalsContact C-N 3.3Å
14	W	94.6	Very high	94.5	Very high	140 Å²	140	85.6 Å²	85.6	53%	0.53	49%	0.489	S	S	.	.			trans	-81.1	144.2	175.4	-64.7	106.8	0	0	0	111.6	Y9 V21	Y9-W14 HydrophobicContact CD2-CB 4.32Å; Y9-W14 WeakPolarHBondContact O-CB 3.4Å; Y9-W14 PolarHBondContact O-N 3.29Å; W14-V21 HydrophobicContact CE3-CG1 4.16Å; W14-V21 HydrophobicContact CE3-CG2 4.18Å; W14-V21 HydrophobicContact CZ3-CG1 4.01Å
15	V	93.4	Very high	94.8	Very high	79 Å²	79	84.3 Å²	84.3	48%	0.479	48%	0.483	S	S	.	.			trans	-74.2	155.3	169.8	-61.6	0	0	0	0	110.7	S17 A20 V21	V15-S17 VanDerWaalsContact C-N 3.29Å; V15-S17 PolarHBondContact O-N 2.64Å; V15-A20 HydrophobicContact CG2-CB 4.25Å; V15-V21 HydrophobicContact CG2-CG2 3.63Å
16	S	93	Very high	95.1	Very high	97 Å²	97	81.8 Å²	81.8	68%	0.678	48%	0.477	S	S	*	.	S	Bend	trans	-71.2	-19.9	-177.8	54.7	0	0	0	0	114.7	Y9 A18	Y9-S16 VanDerWaalsContact CE2-CA 3.45Å; Y9-S16 WeakPolarHBondContact OH-CB 3.39Å; S16-A18 PolarHBondContact O-N 3.29Å
17	S	94.6	Very high	95.3	Very high	49 Å²	49	77.6 Å²	77.6	34%	0.343	46%	0.455	S	S	.	.			trans	-87.3	104.3	-179.3	177.6	0	0	0	0	111.4	V15 Y19 A20 V21	V15-S17 VanDerWaalsContact C-N 3.29Å; V15-S17 PolarHBondContact O-N 2.64Å; S17-Y19 PolarHBondContact O-N 2.91Å; S17-A20 WeakPolarHBondContact O-CB 3.46Å; S17-A20 PolarHBondContact O-N 3.46Å; S17-A20 PolarHBondContact OG-N 3.31Å; S17-V21 PolarHBondContact O-N 3.3Å
18	A	94.8	Very high	95.6	Very high	82 Å²	82	81.2 Å²	81.2	68%	0.678	46%	0.459	S	S	*	.	H	α-helix	trans	-57.2	-35.4	171	0	0	0	0	0	111.9	S16 V21 S22	S16-A18 PolarHBondContact O-N 3.29Å; A18-V21 PolarHBondContact O-N 2.78Å; A18-S22 PolarHBondContact O-N 3.26Å
19	Y	96.3	Very high	95.7	Very high	141 Å²	141	81 Å²	81	55%	0.553	46%	0.46	S	S	*	.	H	α-helix	trans	-58.5	-50.3	172	173.3	-95.9	0	0	0	111.1	S17 V21 S22 K23	S17-Y19 PolarHBondContact O-N 2.91Å; Y19-V21 VanDerWaalsContact C-N 3.33Å; Y19-V21 PolarHBondContact O-N 3.33Å; Y19-S22 PolarHBondContact O-N 3.5Å; Y19-S22 VanDerWaalsContact O-N 3.15Å; Y19-S22 PolarHBondContact O-OG 3.48Å; Y19-K23 HydrophobicContact CD1-CG 4.48Å; Y19-K23 HydrophobicContact CE1-CG 4.02Å; Y19-K23 HydrophobicContact CE2-CD 4.47Å; Y19-K23 VanDerWaalsContact CE2-CE 3.5Å; Y19-K23 HydrophobicContact CE2-CG 4.14Å; Y19-K23 PolarHBondContact O-N 3.37Å; Y19-K23 WeakPolarHBondContact OH-CE 3.36Å
20	A	95.7	Very high	95.9	Very high	34 Å²	34	77.7 Å²	77.7	28%	0.281	45%	0.449	S	S	.	.	H	α-helix	trans	-60.4	-42.2	178.6	0	0	0	0	0	111.9	V15 S17 S22 K23 I24	V15-A20 HydrophobicContact CG2-CB 4.25Å; S17-A20 WeakPolarHBondContact O-CB 3.46Å; S17-A20 PolarHBondContact O-N 3.46Å; S17-A20 PolarHBondContact OG-N 3.31Å; A20-S22 VanDerWaalsContact C-N 3.34Å; A20-S22 PolarHBondContact O-N 2.83Å; A20-K23 PolarHBondContact O-N 3.32Å; A20-I24 WeakPolarHBondContact O-CG1 3.32Å; A20-I24 PolarHBondContact O-N 2.92Å
21	V	96	Very high	96.1	Very high	45 Å²	45	76.1 Å²	76.1	27%	0.273	43%	0.433	S	S	.	.	H	α-helix	trans	-61	-42.4	175.7	178.1	0	0	0	0	111.4	W14 V15 S17 A18 Y19 K23 I24 G25	W14-V21 HydrophobicContact CE3-CG1 4.16Å; W14-V21 HydrophobicContact CE3-CG2 4.18Å; W14-V21 HydrophobicContact CZ3-CG1 4.01Å; V15-V21 HydrophobicContact CG2-CG2 3.63Å; S17-V21 PolarHBondContact O-N 3.3Å; A18-V21 PolarHBondContact O-N 2.78Å; Y19-V21 VanDerWaalsContact C-N 3.33Å; Y19-V21 PolarHBondContact O-N 3.33Å; V21-K23 VanDerWaalsContact C-N 3.33Å; V21-K23 PolarHBondContact O-N 3.08Å; V21-I24 WeakPolarHBondContact O-CB 3.31Å; V21-I24 PolarHBondContact O-N 3.33Å; V21-G25 PolarHBondContact O-N 3.39Å; V21-G25 VanDerWaalsContact O-N 3.09Å
22	S	97.6	Very high	96.2	Very high	62 Å²	62	72.7 Å²	72.7	43%	0.434	42%	0.418	S	S	.	.	H	α-helix	trans	-63.1	-39.2	176.7	75.6	0	0	0	0	112.2	A18 Y19 A20 G25 V26	A18-S22 PolarHBondContact O-N 3.26Å; Y19-S22 PolarHBondContact O-N 3.5Å; Y19-S22 VanDerWaalsContact O-N 3.15Å; Y19-S22 PolarHBondContact O-OG 3.48Å; A20-S22 VanDerWaalsContact C-N 3.34Å; A20-S22 PolarHBondContact O-N 2.83Å; S22-G25 WeakPolarHBondContact O-CA 3.46Å; S22-G25 PolarHBondContact O-N 2.91Å; S22-V26 PolarHBondContact O-N 3.41Å
23	K	97.8	Very high	96.4	Very high	95 Å²	95	71.1 Å²	71.1	41%	0.413	41%	0.412	S	S	.	.	H	α-helix	trans	-72.5	-30.7	176.6	-63.5	-57.7	-175.2	179.2	0	113.1	Y19 A20 V21 G25 V26 T27	Y19-K23 HydrophobicContact CD1-CG 4.48Å; Y19-K23 HydrophobicContact CE1-CG 4.02Å; Y19-K23 HydrophobicContact CE2-CD 4.47Å; Y19-K23 VanDerWaalsContact CE2-CE 3.5Å; Y19-K23 HydrophobicContact CE2-CG 4.14Å; Y19-K23 PolarHBondContact O-N 3.37Å; Y19-K23 WeakPolarHBondContact OH-CE 3.36Å; A20-K23 PolarHBondContact O-N 3.32Å; V21-K23 VanDerWaalsContact C-N 3.33Å; V21-K23 PolarHBondContact O-N 3.08Å; K23-G25 VanDerWaalsContact C-N 3.27Å; K23-G25 PolarHBondContact O-N 3.45Å; K23-V26 PolarHBondContact O-N 2.93Å; K23-T27 WeakPolarHBondContact O-CB 3.45Å; K23-T27 PolarHBondContact O-N 3.37Å; K23-T27 PolarHBondContact O-OG1 2.99Å; K23-T27 VanDerWaalsContact O-OG1 3.09Å
24	I	96.7	Very high	96.5	Very high	75 Å²	75	68 Å²	68	39%	0.385	38%	0.379	S	S	.	.	H	α-helix	trans	-58.3	-43.4	166.7	-71.5	165.8	0	0	0	110	A20 V21 T27 K28 W100	A20-I24 WeakPolarHBondContact O-CG1 3.32Å; A20-I24 PolarHBondContact O-N 2.92Å; V21-I24 WeakPolarHBondContact O-CB 3.31Å; V21-I24 PolarHBondContact O-N 3.33Å; I24-T27 PolarHBondContact O-N 3.14Å; I24-K28 WeakPolarHBondContact O-CB 3.47Å; I24-K28 PolarHBondContact O-N 2.76Å; I24-W100 HydrophobicContact CG1-CH2 4.11Å; I24-W100 HydrophobicContact CG1-CZ2 4.23Å; I24-W100 HydrophobicContact CG2-CZ2 4.39Å
25	G	97.3	Very high	96.6	Very high	41 Å²	41	66 Å²	66	42%	0.423	38%	0.376	S	S	.	.	H	α-helix	trans	-59.9	-50.1	175.7	0	0	0	0	0	112.7	V21 S22 K23 T27 K28 A29	V21-G25 PolarHBondContact O-N 3.39Å; V21-G25 VanDerWaalsContact O-N 3.09Å; S22-G25 WeakPolarHBondContact O-CA 3.46Å; S22-G25 PolarHBondContact O-N 2.91Å; K23-G25 VanDerWaalsContact C-N 3.27Å; K23-G25 PolarHBondContact O-N 3.45Å; G25-T27 PolarHBondContact O-N 3.31Å; G25-K28 PolarHBondContact O-N 3.37Å; G25-A29 VanDerWaalsContact O-CB 3.31Å; G25-A29 WeakPolarHBondContact O-CB 3.3Å; G25-A29 PolarHBondContact O-N 2.74Å
26	V	98.2	Very high	96.8	Very high	85 Å²	85	69 Å²	69	52%	0.515	39%	0.387	S	S	.	.	H	α-helix	trans	-57.5	-48.8	176.2	173.2	0	0	0	0	111.2	S22 K23 A29 S30	S22-V26 PolarHBondContact O-N 3.41Å; K23-V26 PolarHBondContact O-N 2.93Å; V26-A29 PolarHBondContact O-N 2.98Å; V26-S30 PolarHBondContact O-N 3.13Å; V26-S30 VanDerWaalsContact O-N 3.11Å
27	T	97.9	Very high	96.9	Very high	9 Å²	9	66.7 Å²	66.7	6%	0.055	37%	0.366	C	S	.	.	H	α-helix	trans	-59.7	-52.5	178.1	-64.7	0	0	0	0	110.5	K23 I24 G25 A29 S30 F31 F91 W100	K23-T27 WeakPolarHBondContact O-CB 3.45Å; K23-T27 PolarHBondContact O-N 3.37Å; K23-T27 PolarHBondContact O-OG1 2.99Å; K23-T27 VanDerWaalsContact O-OG1 3.09Å; I24-T27 PolarHBondContact O-N 3.14Å; G25-T27 PolarHBondContact O-N 3.31Å; T27-A29 VanDerWaalsContact C-N 3.3Å; T27-A29 PolarHBondContact O-N 3Å; T27-S30 WeakPolarHBondContact O-CB 3.24Å; T27-S30 PolarHBondContact O-N 3.06Å; T27-S30 PolarHBondContact O-OG 3.47Å; T27-F31 HydrophobicContact CG2-CD2 4.17Å; T27-F31 HydrophobicContact CG2-CE2 3.63Å; T27-F31 WeakPolarHBondContact O-CD2 3.14Å; T27-F31 PolarHBondContact O-N 3.15Å; T27-F91 HydrophobicContact CG2-CB 4.48Å; T27-F91 HydrophobicContact CG2-CD2 4.33Å; T27-W100 HydrophobicContact CG2-CD2 3.61Å; T27-W100 VanDerWaalsContact CG2-CE2 3.44Å; T27-W100 HydrophobicContact CG2-CE3 3.86Å; T27-W100 HydrophobicContact CG2-CG 4.22Å; T27-W100 HydrophobicContact CG2-CH2 3.84Å; T27-W100 HydrophobicContact CG2-CZ2 3.58Å; T27-W100 HydrophobicContact CG2-CZ3 3.97Å
28	K	97.6	Very high	96.8	Very high	118 Å²	118	69.7 Å²	69.7	51%	0.513	37%	0.373	S	S	.	.	H	α-helix	trans	-62.5	-36.1	-179.4	-176	56.9	178	175.5	0	112.8	I24 G25 S30 F31 I32	I24-K28 WeakPolarHBondContact O-CB 3.47Å; I24-K28 PolarHBondContact O-N 2.76Å; G25-K28 PolarHBondContact O-N 3.37Å; K28-S30 VanDerWaalsContact C-N 3.31Å; K28-S30 PolarHBondContact O-N 3.3Å; K28-F31 PolarHBondContact O-N 3.38Å; K28-I32 HydrophobicContact CG-CD1 4.23Å; K28-I32 WeakPolarHBondContact O-CG1 3.31Å; K28-I32 PolarHBondContact O-N 3.07Å; K28-I32 VanDerWaalsContact O-N 3.14Å
29	A	98	Very high	96.7	Very high	31 Å²	31	72.4 Å²	72.4	26%	0.256	38%	0.376	S	S	.	.	H	α-helix	trans	-61	-39.1	174.3	0	0	0	0	0	111.8	G25 V26 T27 F31 I32 F33	G25-A29 VanDerWaalsContact O-CB 3.31Å; G25-A29 WeakPolarHBondContact O-CB 3.3Å; G25-A29 PolarHBondContact O-N 2.74Å; V26-A29 PolarHBondContact O-N 2.98Å; T27-A29 VanDerWaalsContact C-N 3.3Å; T27-A29 PolarHBondContact O-N 3Å; A29-F31 PolarHBondContact O-N 2.77Å; A29-I32 PolarHBondContact O-N 2.8Å; A29-I32 VanDerWaalsContact O-N 3.16Å; A29-F33 HydrophobicContact CB-CE2 4.22Å; A29-F33 WeakPolarHBondContact O-CD2 3.44Å; A29-F33 WeakPolarHBondContact O-CG 3.4Å; A29-F33 PolarHBondContact O-N 3.04Å
30	S	98	Very high	96.6	Very high	10 Å²	10	67.1 Å²	67.1	7%	0.07	36%	0.357	C	S	.	.	H	α-helix	trans	-61.7	-41.9	176.8	83.2	0	0	0	0	112.2	V26 T27 K28 I32 F33 G34 S48	V26-S30 PolarHBondContact O-N 3.13Å; V26-S30 VanDerWaalsContact O-N 3.11Å; T27-S30 WeakPolarHBondContact O-CB 3.24Å; T27-S30 PolarHBondContact O-N 3.06Å; T27-S30 PolarHBondContact O-OG 3.47Å; K28-S30 VanDerWaalsContact C-N 3.31Å; K28-S30 PolarHBondContact O-N 3.3Å; S30-I32 VanDerWaalsContact C-N 3.33Å; S30-I32 PolarHBondContact O-N 3.35Å; S30-F33 PolarHBondContact O-N 2.91Å; S30-G34 PolarHBondContact O-N 3.43Å; S30-S48 WeakPolarHBondContact OG-CB 3.3Å; S30-S48 PolarHBondContact OG-N 3.47Å; S30-S48 PolarHBondContact OG-OG 3.44Å; S30-S48 VanDerWaalsContact OG-OG 3.11Å
31	F	97.6	Very high	96.5	Very high	44 Å²	44	71.3 Å²	71.3	19%	0.193	38%	0.382	C	S	.	.	H	α-helix	trans	-61.8	-38.8	174.2	-74.4	-92.6	0	0	0	112.4	T27 K28 A29 E35 N89 W100	T27-F31 HydrophobicContact CG2-CD2 4.17Å; T27-F31 HydrophobicContact CG2-CE2 3.63Å; T27-F31 WeakPolarHBondContact O-CD2 3.14Å; T27-F31 PolarHBondContact O-N 3.15Å; K28-F31 PolarHBondContact O-N 3.38Å; A29-F31 PolarHBondContact O-N 2.77Å; F31-E35 WeakPolarHBondContact O-CB 3.49Å; F31-E35 PolarHBondContact O-N 2.91Å; F31-N89 HydrophobicContact CD1-CB 4.13Å; F31-N89 WeakPolarHBondContact CD1-O 3.33Å; F31-N89 WeakPolarHBondContact CE1-O 3.46Å; F31-N89 PolarHBondContact O-OD1 3.35Å; F31-N89 VanDerWaalsContact O-OD1 3.05Å; F31-W100 HydrophobicContact CE2-CB 4.23Å; F31-W100 AromaticContact CE2-CD1 3.7Å; F31-W100 AromaticContact CE2-CG 3.91Å; F31-W100 HydrophobicContact CE2-CG 3.91Å; F31-W100 HydrophobicContact CZ-CB 3.78Å; F31-W100 AromaticContact CZ-CD1 3.91Å; F31-W100 AromaticContact CZ-CG 3.95Å; F31-W100 HydrophobicContact CZ-CG 3.95Å
32	I	97.7	Very high	96.4	Very high	78 Å²	78	77.4 Å²	77.4	40%	0.4	40%	0.4	S	S	.	.	H	α-helix	trans	-68	-46	178.5	-68.4	167.3	0	0	0	109.9	K28 A29 S30 E35 M36	K28-I32 HydrophobicContact CG-CD1 4.23Å; K28-I32 WeakPolarHBondContact O-CG1 3.31Å; K28-I32 PolarHBondContact O-N 3.07Å; K28-I32 VanDerWaalsContact O-N 3.14Å; A29-I32 PolarHBondContact O-N 2.8Å; A29-I32 VanDerWaalsContact O-N 3.16Å; S30-I32 VanDerWaalsContact C-N 3.33Å; S30-I32 PolarHBondContact O-N 3.35Å; I32-E35 PolarHBondContact O-N 3.17Å; I32-M36 HydrophobicContact CG2-CG 4.41Å; I32-M36 HydrophobicContact CG2-SD 3.83Å; I32-M36 VanDerWaalsContact O-CG 3.28Å; I32-M36 WeakPolarHBondContact O-CG 3.21Å; I32-M36 PolarHBondContact O-N 2.97Å
33	F	97.6	Very high	96.2	Very high	113 Å²	113	81 Å²	81	50%	0.496	40%	0.404	S	S	.	.	H	α-helix	trans	-67.2	-42.6	-178.1	-66.4	-28.6	0	0	0	113.2	A29 S30 E35 M36 L37 V46	A29-F33 HydrophobicContact CB-CE2 4.22Å; A29-F33 WeakPolarHBondContact O-CD2 3.44Å; A29-F33 WeakPolarHBondContact O-CG 3.4Å; A29-F33 PolarHBondContact O-N 3.04Å; S30-F33 PolarHBondContact O-N 2.91Å; F33-E35 VanDerWaalsContact C-N 3.29Å; F33-E35 PolarHBondContact O-N 3.27Å; F33-M36 HydrophobicContact CD1-SD 4.2Å; F33-M36 PolarHBondContact O-N 2.79Å; F33-L37 WeakPolarHBondContact O-CB 3.41Å; F33-L37 VanDerWaalsContact O-CG 3.31Å; F33-L37 WeakPolarHBondContact O-CG 3.23Å; F33-L37 PolarHBondContact O-N 3.17Å; F33-V46 HydrophobicContact CB-CG1 4.21Å; F33-V46 HydrophobicContact CB-CG2 4.49Å
34	G	96.6	Very high	96	Very high	0 Å²	0	79.2 Å²	79.2	0%	0	40%	0.398	C	S	.	.	H	α-helix	trans	-71.5	-23.9	176.8	0	0	0	0	0	112.9	S30 K38 N89	S30-G34 PolarHBondContact O-N 3.43Å; G34-K38 PolarHBondContact O-N 3.36Å; G34-K38 VanDerWaalsContact O-N 3.14Å; G34-N89 VanDerWaalsContact C-ND2 3.25Å; G34-N89 WeakPolarHBondContact CA-OD1 3.4Å; G34-N89 PolarHBondContact N-OD1 3.01Å; G34-N89 PolarHBondContact O-ND2 3.12Å
35	E	96.2	Very high	96	Very high	99 Å²	99	77.6 Å²	77.6	46%	0.463	39%	0.392	S	S	.	.	H	α-helix	trans	-69.6	-43.7	167.7	-178.8	61.5	-156.1	0	0	111.5	F31 I32 F33 L37 K38 N89	F31-E35 WeakPolarHBondContact O-CB 3.49Å; F31-E35 PolarHBondContact O-N 2.91Å; I32-E35 PolarHBondContact O-N 3.17Å; F33-E35 VanDerWaalsContact C-N 3.29Å; F33-E35 PolarHBondContact O-N 3.27Å; E35-L37 PolarHBondContact O-N 2.89Å; E35-K38 WeakPolarHBondContact O-CD 3.41Å; E35-K38 VanDerWaalsContact O-CG 3.3Å; E35-K38 WeakPolarHBondContact O-CG 3.22Å; E35-K38 PolarHBondContact O-N 2.91Å; E35-K38 WeakPolarHBondContact OE1-CD 3.1Å; E35-K38 WeakPolarHBondContact OE1-CE 3.4Å; E35-K38 IonicContact OE1-NZ 2.67Å; E35-K38 PolarHBondContact OE1-NZ 3.02Å; E35-N89 PolarHBondContact N-ND2 3.47Å; E35-N89 PolarHBondContact N-OD1 3.16Å; E35-N89 VanDerWaalsContact N-OD1 3.09Å
36	M	97.1	Very high	96.1	Very high	142 Å²	142	77 Å²	77	70%	0.7	38%	0.38	S	S	*	.	H	α-helix	trans	-62.6	-29.4	176.2	-72.6	174	66.6	0	0	112.9	I32 F33	I32-M36 HydrophobicContact CG2-CG 4.41Å; I32-M36 HydrophobicContact CG2-SD 3.83Å; I32-M36 VanDerWaalsContact O-CG 3.28Å; I32-M36 WeakPolarHBondContact O-CG 3.21Å; I32-M36 PolarHBondContact O-N 2.97Å; F33-M36 HydrophobicContact CD1-SD 4.2Å; F33-M36 PolarHBondContact O-N 2.79Å
37	L	95.6	Very high	96.1	Very high	47 Å²	47	74.5 Å²	74.5	25%	0.246	36%	0.364	C	S	.	.	T	Hydrogen-bonded Turn	trans	-101.9	4.8	-176.9	-64.2	172.5	0	0	0	113.7	F33 E35 D39 D40 I44 V46	F33-L37 WeakPolarHBondContact O-CB 3.41Å; F33-L37 VanDerWaalsContact O-CG 3.31Å; F33-L37 WeakPolarHBondContact O-CG 3.23Å; F33-L37 PolarHBondContact O-N 3.17Å; E35-L37 PolarHBondContact O-N 2.89Å; L37-D39 PolarHBondContact O-N 3.46Å; L37-D39 VanDerWaalsContact O-N 3.13Å; L37-D40 HydrophobicContact CB-CB 4.35Å; L37-D40 HydrophobicContact CD2-CB 4.34Å; L37-D40 WeakPolarHBondContact O-CB 3.45Å; L37-D40 PolarHBondContact O-N 3.48Å; L37-I44 HydrophobicContact CD1-CB 4.42Å; L37-I44 HydrophobicContact CD1-CG2 3.96Å; L37-V46 HydrophobicContact CD1-CG2 3.97Å
38	K	92.9	Very high	96.1	Very high	113 Å²	113	74.5 Å²	74.5	49%	0.491	36%	0.364	S	S	.	.	T	Hydrogen-bonded Turn	trans	-58.2	-31.6	-173.5	74.1	-174	178.1	-178	0	114.2	G34 E35	G34-K38 PolarHBondContact O-N 3.36Å; G34-K38 VanDerWaalsContact O-N 3.14Å; E35-K38 WeakPolarHBondContact O-CD 3.41Å; E35-K38 VanDerWaalsContact O-CG 3.3Å; E35-K38 WeakPolarHBondContact O-CG 3.22Å; E35-K38 PolarHBondContact O-N 2.91Å; E35-K38 WeakPolarHBondContact OE1-CD 3.1Å; E35-K38 WeakPolarHBondContact OE1-CE 3.4Å; E35-K38 IonicContact OE1-NZ 2.67Å; E35-K38 PolarHBondContact OE1-NZ 3.02Å
39	D	92.9	Very high	96.1	Very high	138 Å²	138	71 Å²	71	74%	0.738	35%	0.354	S	S	*	.	T	Hydrogen-bonded Turn	trans	-105.3	10.9	-179.4	-60.2	-48.5	0	0	0	112	L37	L37-D39 PolarHBondContact O-N 3.46Å; L37-D39 VanDerWaalsContact O-N 3.13Å
40	D	94	Very high	96.1	Very high	30 Å²	30	71.6 Å²	71.6	16%	0.16	36%	0.356	C	S	.	.			trans	-64	127.8	179	-167.9	-62.3	0	0	0	109.9	L37 R42 R43	L37-D40 HydrophobicContact CB-CB 4.35Å; L37-D40 HydrophobicContact CD2-CB 4.34Å; L37-D40 WeakPolarHBondContact O-CB 3.45Å; L37-D40 PolarHBondContact O-N 3.48Å; D40-R42 PolarHBondContact O-N 3.08Å; D40-R42 WeakPolarHBondContact OD1-CB 3.41Å; D40-R42 VanDerWaalsContact OD1-CG 3.26Å; D40-R42 WeakPolarHBondContact OD1-CG 2.88Å; D40-R42 IonicContact OD1-CZ 2.78Å; D40-R42 PolarHBondContact OD1-N 3.17Å; D40-R42 IonicContact OD1-NE 3.82Å; D40-R42 PolarHBondContact OD1-NE 2.97Å; D40-R42 IonicContact OD1-NH2 3.07Å; D40-R42 IonicContact OD2-CZ 3.62Å; D40-R42 IonicContact OD2-NE 3.26Å; D40-R42 PolarHBondContact OD2-NE 3.32Å; D40-R42 IonicContact OD2-NH2 2.7Å; D40-R42 PolarHBondContact OD2-NH2 3.05Å; D40-R43 PolarHBondContact O-N 3.09Å
41	P	94	Very high	96.2	Very high	123 Å²	123	73.8 Å²	73.8	80%	0.799	37%	0.37	S	S	*	.	T	Hydrogen-bonded Turn	trans	-61.2	-18.4	-177.8	24.6	-35	0	0	0	113.4	R43	P41-R43 VanDerWaalsContact C-N 3.27Å; P41-R43 PolarHBondContact O-N 3.32Å
42	R	93.9	Very high	96.2	Very high	172 Å²	172	72.7 Å²	72.7	65%	0.649	37%	0.371	S	S	*	.	T	Hydrogen-bonded Turn	trans	-78.7	-7.1	175.6	-57	170.7	-70.6	174.6	-0.1	113.3	D40 I44	D40-R42 PolarHBondContact O-N 3.08Å; D40-R42 WeakPolarHBondContact OD1-CB 3.41Å; D40-R42 VanDerWaalsContact OD1-CG 3.26Å; D40-R42 WeakPolarHBondContact OD1-CG 2.88Å; D40-R42 IonicContact OD1-CZ 2.78Å; D40-R42 PolarHBondContact OD1-N 3.17Å; D40-R42 IonicContact OD1-NE 3.82Å; D40-R42 PolarHBondContact OD1-NE 2.97Å; D40-R42 IonicContact OD1-NH2 3.07Å; D40-R42 IonicContact OD2-CZ 3.62Å; D40-R42 IonicContact OD2-NE 3.26Å; D40-R42 PolarHBondContact OD2-NE 3.32Å; D40-R42 IonicContact OD2-NH2 2.7Å; D40-R42 PolarHBondContact OD2-NH2 3.05Å; R42-I44 HydrophobicContact CB-CD1 4.19Å; R42-I44 HydrophobicContact CB-CG1 3.99Å; R42-I44 PolarHBondContact O-N 2.92Å
43	R	91.9	Very high	96.2	Very high	139 Å²	139	74 Å²	74	53%	0.525	37%	0.374	S	S	.	.			trans	57.6	46.7	179.5	-56.9	174.5	177.9	179.3	-1.3	112.7	D40 P41 D83	D40-R43 PolarHBondContact O-N 3.09Å; P41-R43 VanDerWaalsContact C-N 3.27Å; P41-R43 PolarHBondContact O-N 3.32Å; R43-D83 VanDerWaalsContact CD-OD1 3.26Å; R43-D83 WeakPolarHBondContact CD-OD1 3.08Å; R43-D83 IonicContact CZ-OD1 3.64Å; R43-D83 IonicContact NE-OD1 3.29Å; R43-D83 IonicContact NH1-OD1 3.7Å; R43-D83 PolarHBondContact NH1-OD1 3.29Å; R43-D83 IonicContact NH1-OD2 2.64Å; R43-D83 PolarHBondContact NH1-OD2 3.39Å
44	I	95.2	Very high	96.3	Very high	56 Å²	56	69.3 Å²	69.3	29%	0.287	35%	0.354	S	S	.	.			trans	-75	127.4	179.9	-62.8	168.7	0	0	0	109.4	L37 R42 V46	L37-I44 HydrophobicContact CD1-CB 4.42Å; L37-I44 HydrophobicContact CD1-CG2 3.96Å; R42-I44 HydrophobicContact CB-CD1 4.19Å; R42-I44 HydrophobicContact CB-CG1 3.99Å; R42-I44 PolarHBondContact O-N 2.92Å; I44-V46 HydrophobicContact CG2-CG2 4.05Å
45	V	96.6	Very high	96.4	Very high	41 Å²	41	72.6 Å²	72.6	25%	0.248	37%	0.372	C	S	.	.			trans	-102.5	142.9	168	-63	0	0	0	0	110.3	L80 S84 N88	V45-L80 HydrophobicContact CG2-CD1 3.8Å; V45-S84 VanDerWaalsContact CG1-O 3.26Å; V45-S84 WeakPolarHBondContact CG1-O 3.39Å; V45-N88 WeakPolarHBondContact CA-OD1 3.49Å; V45-N88 HydrophobicContact CB-CB 4.21Å; V45-N88 HydrophobicContact CG1-CB 4Å
46	V	97.8	Very high	96.5	Very high	30 Å²	30	70 Å²	70	18%	0.182	36%	0.363	C	S	.	.			trans	-130.5	127.6	178.6	-173.5	0	0	0	0	109.1	F33 L37 I44 N88 N89	F33-V46 HydrophobicContact CB-CG1 4.21Å; F33-V46 HydrophobicContact CB-CG2 4.49Å; L37-V46 HydrophobicContact CD1-CG2 3.97Å; I44-V46 HydrophobicContact CG2-CG2 4.05Å; V46-N88 PolarHBondContact N-OD1 3.38Å; V46-N88 PolarHBondContact O-OD1 3.19Å; V46-N89 PolarHBondContact O-N 3.03Å
47	N	98.2	Very high	96.5	Very high	31 Å²	31	69.6 Å²	69.6	17%	0.166	36%	0.364	C	S	.	.			trans	-137.6	155.6	178.3	-61.4	-76.9	0	0	0	110	L77 P87 N88 N89 Q90	N47-L77 HydrophobicContact CB-CD1 4.07Å; N47-L77 HydrophobicContact CB-CD2 4.18Å; N47-P87 PolarHBondContact ND2-O 2.87Å; N47-P87 PolarHBondContact OD1-O 2.66Å; N47-N88 WeakPolarHBondContact OD1-CA 3.39Å; N47-N88 PolarHBondContact OD1-N 3.38Å; N47-N89 PolarHBondContact OD1-N 3.48Å; N47-Q90 WeakPolarHBondContact OD1-CB 3.33Å; N47-Q90 PolarHBondContact OD1-N 3.22Å
48	S	98.5	Very high	96.6	Very high	9 Å²	9	74.6 Å²	74.6	6%	0.063	39%	0.387	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-101.4	153.8	162.6	49.1	0	0	0	0	109.1	S30 Q90 F91 V92	S30-S48 WeakPolarHBondContact OG-CB 3.3Å; S30-S48 PolarHBondContact OG-N 3.47Å; S30-S48 PolarHBondContact OG-OG 3.44Å; S30-S48 VanDerWaalsContact OG-OG 3.11Å; S48-Q90 PolarHBondContact N-O 3Å; S48-Q90 PolarHBondContact OG-O 3.19Å; S48-F91 WeakPolarHBondContact O-CA 3.48Å; S48-V92 PolarHBondContact O-N 3.4Å
49	C	98.5	Very high	96.9	Very high	45 Å²	45	70.4 Å²	70.4	30%	0.304	37%	0.372	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-144.1	164.3	175.2	64.2	0	0	0	0	112.5	T73 L77 V92	C49-T73 HydrophobicContact CB-CG2 3.72Å; C49-L77 HydrophobicContact CB-CD1 3.65Å; C49-V92 CarbonylContact C-O 3.59Å; C49-V92 WeakPolarHBondContact CA-O 3.41Å; C49-V92 HydrophobicContact CB-CB 4.3Å; C49-V92 VanDerWaalsContact CB-O 3.22Å; C49-V92 WeakPolarHBondContact CB-O 3.4Å
50	C	98.2	Very high	97.1	Very high	44 Å²	44	69.2 Å²	69.2	30%	0.297	37%	0.365	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-111.1	126.1	168.3	-175.9	0	0	0	0	109.2	G52 F91 V92 Y93	C50-G52 PolarHBondContact O-N 3.16Å; C50-G52 PolarHBondContact SG-N 2.9Å; C50-G52 VanDerWaalsContact SG-N 3.38Å; C50-F91 HydrophobicContact CB-CE2 4.21Å; C50-F91 HydrophobicContact CB-CZ 3.83Å; C50-V92 PolarHBondContact N-O 3.05Å; C50-Y93 HydrophobicContact CB-CD2 3.88Å; C50-Y93 WeakPolarHBondContact O-CD2 3.48Å
51	P	98.5	Very high	97.3	Very high	56 Å²	56	73.3 Å²	73.3	36%	0.364	38%	0.383	S	S	.	.			trans	-74.5	-9.5	174.5	32.1	-35.6	0	0	0	112.6	V54 G70	P51-V54 HydrophobicContact CB-CG2 4.03Å; P51-V54 HydrophobicContact CG-CG2 4.43Å; P51-G70 WeakPolarHBondContact CB-O 3.41Å
52	G	98	Very high	97.5	Very high	20 Å²	20	74 Å²	74	21%	0.206	37%	0.373	C	S	.	.			trans	88.3	-164.6	-170.9	0	0	0	0	0	112.1	C50 V54	C50-G52 PolarHBondContact O-N 3.16Å; C50-G52 PolarHBondContact SG-N 2.9Å; C50-G52 VanDerWaalsContact SG-N 3.38Å; G52-V54 PolarHBondContact O-N 3.44Å
53	F	98.4	Very high	97.7	Very high	105 Å²	105	66.4 Å²	66.4	46%	0.461	35%	0.349	S	S	.	.	S	Bend	trans	-94	93.8	179.7	-171.4	-140.8	0	0	0	110	T59 K62 G63 V64 K65	F53-T59 HydrophobicContact CD2-CG2 3.85Å; F53-T59 HydrophobicContact CE2-CG2 3.61Å; F53-K62 HydrophobicContact CE1-CB 4.38Å; F53-K62 WeakPolarHBondContact CE1-O 3.37Å; F53-K62 HydrophobicContact CZ-CB 3.87Å; F53-K62 WeakPolarHBondContact CZ-O 2.96Å; F53-G63 CarbonylContact O-C 3.55Å; F53-G63 WeakPolarHBondContact O-CA 3.4Å; F53-V64 HydrophobicContact CB-CG2 4.49Å; F53-V64 HydrophobicContact CD1-CG1 4.47Å; F53-V64 PolarHBondContact O-N 3.09Å; F53-K65 PolarHBondContact O-N 3.42Å
54	V	98.6	Very high	98	Very high	15 Å²	15	65.8 Å²	65.8	9%	0.091	36%	0.36	C	S	.	.	B	Isolated β-bridge	trans	-101.3	134.1	-167.6	-170.4	0	0	0	0	111.3	P51 G52 T56 T59 K65 T66 T67	P51-V54 HydrophobicContact CB-CG2 4.03Å; P51-V54 HydrophobicContact CG-CG2 4.43Å; G52-V54 PolarHBondContact O-N 3.44Å; V54-T56 HydrophobicContact CB-CG2 4.24Å; V54-T56 HydrophobicContact CG1-CG2 3.89Å; V54-T56 PolarHBondContact O-N 3.27Å; V54-T56 PolarHBondContact O-OG1 2.85Å; V54-T59 VanDerWaalsContact O-CG2 3.23Å; V54-T59 WeakPolarHBondContact O-CG2 3.35Å; V54-T59 PolarHBondContact O-OG1 3.24Å; V54-K65 CarbonylContact C-O 3.56Å; V54-K65 WeakPolarHBondContact CA-O 3.49Å; V54-K65 HydrophobicContact CG2-CB 4.37Å; V54-T66 WeakPolarHBondContact CG1-O 3.34Å; V54-T67 HydrophobicContact CG1-CG2 4.41Å
55	D	98.5	Very high	98.2	Very high	69 Å²	69	64.6 Å²	64.6	37%	0.369	35%	0.353	S	S	.	.			trans	-63.4	96.7	175.2	-177.2	-2.3	0	0	0	110.5	H61 K65	D55-H61 WeakPolarHBondContact OD1-CA 3.28Å; D55-H61 VanDerWaalsContact OD1-CB 3.24Å; D55-H61 WeakPolarHBondContact OD1-CB 3.18Å; D55-H61 IonicContact OD1-CE1 3.47Å; D55-H61 IonicContact OD1-CG 2.65Å; D55-H61 IonicContact OD1-ND1 2.7Å; D55-H61 PolarHBondContact OD1-ND1 3.34Å; D55-K65 WeakPolarHBondContact CB-O 3.35Å; D55-K65 PolarHBondContact N-O 3.11Å
56	T	98.5	Very high	98.3	Very high	46 Å²	46	66.1 Å²	66.1	28%	0.282	36%	0.363	S	S	.	.	S	Bend	trans	-147.9	164.8	-178.5	59.3	0	0	0	0	110.2	V54 M58 T59 D60 H61 T67	V54-T56 HydrophobicContact CB-CG2 4.24Å; V54-T56 HydrophobicContact CG1-CG2 3.89Å; V54-T56 PolarHBondContact O-N 3.27Å; V54-T56 PolarHBondContact O-OG1 2.85Å; T56-M58 PolarHBondContact O-N 2.7Å; T56-M58 VanDerWaalsContact O-N 3.17Å; T56-T59 PolarHBondContact N-OG1 2.92Å; T56-T59 VanDerWaalsContact N-OG1 3.17Å; T56-T59 PolarHBondContact O-N 2.65Å; T56-T59 PolarHBondContact O-OG1 2.89Å; T56-D60 PolarHBondContact O-N 2.89Å; T56-H61 PolarHBondContact O-N 3.36Å; T56-H61 VanDerWaalsContact O-N 3.15Å; T56-T67 HydrophobicContact CG2-CG2 4.37Å
57	D	98.5	Very high	98.3	Very high	132 Å²	132	68.7 Å²	68.7	71%	0.706	38%	0.379	S	S	*	.	G	3₁₀ helix	trans	-51.7	-36.9	172.3	-61.6	8.4	0	0	0	112.4	T59 D60 H61	D57-T59 PolarHBondContact O-N 3.2Å; D57-D60 PolarHBondContact O-N 3.02Å; D57-D60 VanDerWaalsContact O-N 3.16Å; D57-H61 IonicContact OD1-CE1 3.38Å; D57-H61 PolarHBondContact OD1-CE1 3.16Å; D57-H61 IonicContact OD1-NE2 3.78Å; D57-H61 PolarHBondContact OD1-NE2 3.45Å
58	M	97.9	Very high	98.3	Very high	152 Å²	152	73.5 Å²	73.5	75%	0.749	41%	0.405	S	S	*	.	G	3₁₀ helix	trans	-61.9	-25.1	178.2	-176.2	178.9	-62.6	0	0	113	T56	T56-M58 PolarHBondContact O-N 2.7Å; T56-M58 VanDerWaalsContact O-N 3.17Å
59	T	97.7	Very high	98.3	Very high	26 Å²	26	78 Å²	78	16%	0.16	42%	0.424	C	S	.	.	G	3₁₀ helix	trans	-105.3	9.9	-178.8	63.6	0	0	0	0	113.2	F53 V54 T56 D57 H61 K62	F53-T59 HydrophobicContact CD2-CG2 3.85Å; F53-T59 HydrophobicContact CE2-CG2 3.61Å; V54-T59 VanDerWaalsContact O-CG2 3.23Å; V54-T59 WeakPolarHBondContact O-CG2 3.35Å; V54-T59 PolarHBondContact O-OG1 3.24Å; T56-T59 PolarHBondContact N-OG1 2.92Å; T56-T59 VanDerWaalsContact N-OG1 3.17Å; T56-T59 PolarHBondContact O-N 2.65Å; T56-T59 PolarHBondContact O-OG1 2.89Å; D57-T59 PolarHBondContact O-N 3.2Å; T59-H61 PolarHBondContact O-N 3.23Å; T59-K62 WeakPolarHBondContact O-CB 3.44Å; T59-K62 PolarHBondContact O-N 3.38Å
60	D	98.1	Very high	98.3	Very high	113 Å²	113	76 Å²	76	60%	0.604	41%	0.412	S	S	*	.	T	Hydrogen-bonded Turn	trans	50.2	36.6	-169.5	-54.5	-39.4	0	0	0	112.9	T56 D57 K62	T56-D60 PolarHBondContact O-N 2.89Å; D57-D60 PolarHBondContact O-N 3.02Å; D57-D60 VanDerWaalsContact O-N 3.16Å; D60-K62 HydrophobicContact CB-CD 4.41Å; D60-K62 PolarHBondContact O-N 3Å; D60-K62 IonicContact OD2-NZ 3.33Å; D60-K62 PolarHBondContact OD2-NZ 3.04Å
61	H	98.2	Very high	98.3	Very high	116 Å²	116	76.1 Å²	76.1	54%	0.537	42%	0.416	S	S	.	.	T	Hydrogen-bonded Turn	trans	56	29.5	-174.8	-58	-71.3	0	0	0	115.5	D55 T56 D57 T59	D55-H61 WeakPolarHBondContact OD1-CA 3.28Å; D55-H61 VanDerWaalsContact OD1-CB 3.24Å; D55-H61 WeakPolarHBondContact OD1-CB 3.18Å; D55-H61 IonicContact OD1-CE1 3.47Å; D55-H61 IonicContact OD1-CG 2.65Å; D55-H61 IonicContact OD1-ND1 2.7Å; D55-H61 PolarHBondContact OD1-ND1 3.34Å; T56-H61 PolarHBondContact O-N 3.36Å; T56-H61 VanDerWaalsContact O-N 3.15Å; D57-H61 IonicContact OD1-CE1 3.38Å; D57-H61 PolarHBondContact OD1-CE1 3.16Å; D57-H61 IonicContact OD1-NE2 3.78Å; D57-H61 PolarHBondContact OD1-NE2 3.45Å; T59-H61 PolarHBondContact O-N 3.23Å
62	K	98.4	Very high	98.3	Very high	136 Å²	136	76 Å²	76	59%	0.591	41%	0.412	S	S	*	.			trans	-96.6	-2.4	177	-64.5	169.3	-174.3	151.3	0	113.7	F53 T59 D60	F53-K62 HydrophobicContact CE1-CB 4.38Å; F53-K62 WeakPolarHBondContact CE1-O 3.37Å; F53-K62 HydrophobicContact CZ-CB 3.87Å; F53-K62 WeakPolarHBondContact CZ-O 2.96Å; T59-K62 WeakPolarHBondContact O-CB 3.44Å; T59-K62 PolarHBondContact O-N 3.38Å; D60-K62 HydrophobicContact CB-CD 4.41Å; D60-K62 PolarHBondContact O-N 3Å; D60-K62 IonicContact OD2-NZ 3.33Å; D60-K62 PolarHBondContact OD2-NZ 3.04Å
63	G	97.9	Very high	98.4	Very high	14 Å²	14	75.1 Å²	75.1	14%	0.144	40%	0.403	C	S	.	.			trans	-61.6	150.5	178.9	0	0	0	0	0	112.9	F53	F53-G63 CarbonylContact O-C 3.55Å; F53-G63 WeakPolarHBondContact O-CA 3.4Å
64	V	98.3	Very high	98.4	Very high	125 Å²	125	72.4 Å²	72.4	76%	0.758	40%	0.396	S	S	*	.	S	Bend	trans	-95.7	-14.5	178.5	-62.4	0	0	0	0	112.9	F53	F53-V64 HydrophobicContact CB-CG2 4.49Å; F53-V64 HydrophobicContact CD1-CG1 4.47Å; F53-V64 PolarHBondContact O-N 3.09Å
65	K	98.5	Very high	98.4	Very high	31 Å²	31	78.1 Å²	78.1	14%	0.135	42%	0.42	C	S	.	.	B	Isolated β-bridge	trans	-100.7	142.5	175.7	-70.4	-171	170.9	-161.6	0	110.7	F53 V54 D55 E69 E94	F53-K65 PolarHBondContact O-N 3.42Å; V54-K65 CarbonylContact C-O 3.56Å; V54-K65 WeakPolarHBondContact CA-O 3.49Å; V54-K65 HydrophobicContact CG2-CB 4.37Å; D55-K65 WeakPolarHBondContact CB-O 3.35Å; D55-K65 PolarHBondContact N-O 3.11Å; K65-E69 WeakPolarHBondContact CA-OE2 3.34Å; K65-E69 HydrophobicContact CB-CB 4.03Å; K65-E69 HydrophobicContact CD-CB 4.28Å; K65-E69 HydrophobicContact CG-CB 4.28Å; K65-E94 WeakPolarHBondContact CE-OE1 3.22Å; K65-E94 IonicContact NZ-OE1 3.44Å; K65-E94 PolarHBondContact NZ-OE1 2.97Å; K65-E94 IonicContact NZ-OE2 3.43Å; K65-E94 PolarHBondContact NZ-OE2 3.36Å; K65-E94 VanDerWaalsContact NZ-OE2 3.07Å
66	T	98.5	Very high	98.4	Very high	73 Å²	73	78 Å²	78	45%	0.448	42%	0.415	S	S	.	.			trans	-66.7	164	162.5	61.9	0	0	0	0	111.2	V54 D68 E69 G70	V54-T66 WeakPolarHBondContact CG1-O 3.34Å; T66-D68 PolarHBondContact O-N 3.19Å; T66-E69 PolarHBondContact N-OE2 2.9Å; T66-E69 PolarHBondContact O-N 3.47Å; T66-E69 VanDerWaalsContact OG1-CG 3.27Å; T66-E69 WeakPolarHBondContact OG1-CG 3.41Å; T66-E69 PolarHBondContact OG1-N 2.83Å; T66-E69 PolarHBondContact OG1-OE2 2.7Å; T66-G70 PolarHBondContact O-N 3.46Å
67	T	98.3	Very high	98.4	Very high	85 Å²	85	77 Å²	77	52%	0.521	41%	0.407	S	S	.	.	H	α-helix	trans	-58.4	-37.1	175.2	49.9	0	0	0	0	112.7	V54 T56 G70 A71	V54-T67 HydrophobicContact CG1-CG2 4.41Å; T56-T67 HydrophobicContact CG2-CG2 4.37Å; T67-G70 PolarHBondContact O-N 3.11Å; T67-A71 WeakPolarHBondContact O-CB 3.4Å; T67-A71 PolarHBondContact O-N 3.36Å
68	D	98.5	Very high	98.4	Very high	132 Å²	132	74.7 Å²	74.7	71%	0.706	41%	0.407	S	S	*	.	H	α-helix	trans	-67.9	-43.4	179.6	-68.6	-2.4	0	0	0	111.1	T66 G70 A71 D72	T66-D68 PolarHBondContact O-N 3.19Å; D68-G70 VanDerWaalsContact C-N 3.31Å; D68-G70 PolarHBondContact O-N 3.38Å; D68-A71 PolarHBondContact O-N 2.88Å; D68-D72 PolarHBondContact O-N 3.03Å
69	E	98.6	Very high	98.3	Very high	102 Å²	102	71 Å²	71	48%	0.477	39%	0.393	S	S	.	.	H	α-helix	trans	-65.4	-34.4	173.5	-70.4	167.9	134.7	0	0	112.4	K65 T66 D72	K65-E69 WeakPolarHBondContact CA-OE2 3.34Å; K65-E69 HydrophobicContact CB-CB 4.03Å; K65-E69 HydrophobicContact CD-CB 4.28Å; K65-E69 HydrophobicContact CG-CB 4.28Å; T66-E69 PolarHBondContact N-OE2 2.9Å; T66-E69 PolarHBondContact O-N 3.47Å; T66-E69 VanDerWaalsContact OG1-CG 3.27Å; T66-E69 WeakPolarHBondContact OG1-CG 3.41Å; T66-E69 PolarHBondContact OG1-N 2.83Å; T66-E69 PolarHBondContact OG1-OE2 2.7Å; E69-D72 WeakPolarHBondContact O-CB 3.13Å
70	G	98.5	Very high	98.3	Very high	4 Å²	4	71.2 Å²	71.2	4%	0.041	39%	0.393	C	S	.	.	H	α-helix	trans	-69.1	-33	174.6	0	0	0	0	0	113.4	P51 T66 T67 D68 D72 P74	P51-G70 WeakPolarHBondContact CB-O 3.41Å; T66-G70 PolarHBondContact O-N 3.46Å; T67-G70 PolarHBondContact O-N 3.11Å; D68-G70 VanDerWaalsContact C-N 3.31Å; D68-G70 PolarHBondContact O-N 3.38Å; G70-D72 VanDerWaalsContact C-N 3.3Å; G70-D72 PolarHBondContact O-N 3.45Å; G70-P74 WeakPolarHBondContact O-CD 3.2Å
71	A	98.7	Very high	98.2	Very high	47 Å²	47	70.4 Å²	70.4	39%	0.388	39%	0.394	S	S	.	.	H	α-helix	trans	-76.2	-16.5	179.5	0	0	0	0	0	113.2	T67 D68 T73 P74 F75	T67-A71 WeakPolarHBondContact O-CB 3.4Å; T67-A71 PolarHBondContact O-N 3.36Å; D68-A71 PolarHBondContact O-N 2.88Å; A71-T73 PolarHBondContact O-N 3.06Å; A71-P74 WeakPolarHBondContact O-CD 2.85Å; A71-F75 WeakPolarHBondContact O-CB 3.42Å; A71-F75 PolarHBondContact O-N 3.36Å
72	D	98.7	Very high	97.9	Very high	52 Å²	52	72.5 Å²	72.5	28%	0.278	41%	0.407	S	S	.	.	H	α-helix	trans	-50.9	-55.7	-174.9	-179.2	79.8	0	0	0	114.1	D68 E69 G70 F75 Y76 R95	D68-D72 PolarHBondContact O-N 3.03Å; E69-D72 WeakPolarHBondContact O-CB 3.13Å; G70-D72 VanDerWaalsContact C-N 3.3Å; G70-D72 PolarHBondContact O-N 3.45Å; D72-F75 PolarHBondContact O-N 3.31Å; D72-Y76 VanDerWaalsContact O-CB 3.31Å; D72-Y76 WeakPolarHBondContact O-CB 3.47Å; D72-Y76 PolarHBondContact O-N 3.12Å; D72-R95 IonicContact OD1-CZ 3.97Å; D72-R95 IonicContact OD1-NE 3.37Å; D72-R95 PolarHBondContact OD1-NE 3.36Å; D72-R95 IonicContact OD1-NH2 2.77Å; D72-R95 PolarHBondContact OD1-NH2 3.46Å; D72-R95 WeakPolarHBondContact OD2-CG 3.49Å; D72-R95 IonicContact OD2-CZ 3.28Å; D72-R95 IonicContact OD2-NE 3.74Å; D72-R95 PolarHBondContact OD2-NE 3.05Å; D72-R95 IonicContact OD2-NH2 2.84Å
73	T	98.7	Very high	97.5	Very high	3 Å²	3	70.5 Å²	70.5	2%	0.018	40%	0.403	C	S	.	.	H	α-helix	trans	-70	-45.6	-178.2	-67.2	0	0	0	0	112.7	C49 A71 F75 Y76 L77 V92 E94 R95	C49-T73 HydrophobicContact CB-CG2 3.72Å; A71-T73 PolarHBondContact O-N 3.06Å; T73-F75 VanDerWaalsContact C-N 3.33Å; T73-F75 PolarHBondContact O-N 3.14Å; T73-Y76 PolarHBondContact O-N 3.05Å; T73-L77 HydrophobicContact CG2-CD1 4.42Å; T73-L77 WeakPolarHBondContact O-CG 3.31Å; T73-L77 PolarHBondContact O-N 3.3Å; T73-L77 VanDerWaalsContact O-N 3.08Å; T73-V92 HydrophobicContact CG2-CB 4.28Å; T73-V92 HydrophobicContact CG2-CG1 3.79Å; T73-E94 PolarHBondContact OG1-N 3.31Å; T73-R95 PolarHBondContact OG1-N 3.34Å
74	P	98.6	Very high	97.3	Very high	48 Å²	48	71.2 Å²	71.2	31%	0.312	41%	0.406	S	S	.	.	H	α-helix	trans	-55.5	-44.6	171.2	-26.4	32.4	0	0	0	113.5	G70 A71 L77 A78	G70-P74 WeakPolarHBondContact O-CD 3.2Å; A71-P74 WeakPolarHBondContact O-CD 2.85Å; P74-L77 PolarHBondContact O-N 2.95Å; P74-A78 WeakPolarHBondContact O-CB 3.37Å; P74-A78 PolarHBondContact O-N 3.37Å
75	F	98.6	Very high	97	Very high	134 Å²	134	72.5 Å²	72.5	59%	0.588	40%	0.401	S	S	*	.	H	α-helix	trans	-63.7	-48.1	178.8	-176.6	-97.1	0	0	0	111	A71 D72 T73 L77 A78 T79	A71-F75 WeakPolarHBondContact O-CB 3.42Å; A71-F75 PolarHBondContact O-N 3.36Å; D72-F75 PolarHBondContact O-N 3.31Å; T73-F75 VanDerWaalsContact C-N 3.33Å; T73-F75 PolarHBondContact O-N 3.14Å; F75-L77 VanDerWaalsContact C-N 3.27Å; F75-L77 PolarHBondContact O-N 2.87Å; F75-A78 PolarHBondContact O-N 3.43Å; F75-T79 HydrophobicContact CD1-CG2 4.34Å; F75-T79 HydrophobicContact CD2-CG2 4.17Å; F75-T79 HydrophobicContact CE1-CG2 3.98Å; F75-T79 HydrophobicContact CE2-CG2 3.8Å; F75-T79 HydrophobicContact CG-CG2 4.43Å; F75-T79 HydrophobicContact CZ-CG2 3.7Å; F75-T79 PolarHBondContact O-N 3.44Å; F75-T79 PolarHBondContact O-OG1 3.22Å
76	Y	98.4	Very high	96.8	Very high	67 Å²	67	77.1 Å²	77.1	26%	0.263	42%	0.423	S	S	.	.	H	α-helix	trans	-50.7	-45	173.7	160.1	-104.8	0	0	0	112.8	D72 T73 L80 R95	D72-Y76 VanDerWaalsContact O-CB 3.31Å; D72-Y76 WeakPolarHBondContact O-CB 3.47Å; D72-Y76 PolarHBondContact O-N 3.12Å; T73-Y76 PolarHBondContact O-N 3.05Å; Y76-L80 HydrophobicContact CE1-CD2 4.43Å; Y76-L80 HydrophobicContact CE2-CD2 3.97Å; Y76-L80 PolarHBondContact O-N 3.06Å; Y76-R95 HydrophobicContact CD1-CB 3.99Å; Y76-R95 HydrophobicContact CD1-CG 3.92Å; Y76-R95 HydrophobicContact CD2-CG 4.47Å; Y76-R95 HydrophobicContact CE1-CB 4.14Å; Y76-R95 HydrophobicContact CG-CB 4.3Å; Y76-R95 HydrophobicContact CG-CG 3.87Å
77	L	98.4	Very high	96.7	Very high	24 Å²	24	74 Å²	74	13%	0.126	41%	0.405	C	S	.	.	H	α-helix	trans	-70.9	-35.8	178.4	-70.7	174	0	0	0	113.1	N47 C49 T73 P74 F75 T79 L80 P87 V92	N47-L77 HydrophobicContact CB-CD1 4.07Å; N47-L77 HydrophobicContact CB-CD2 4.18Å; C49-L77 HydrophobicContact CB-CD1 3.65Å; T73-L77 HydrophobicContact CG2-CD1 4.42Å; T73-L77 WeakPolarHBondContact O-CG 3.31Å; T73-L77 PolarHBondContact O-N 3.3Å; T73-L77 VanDerWaalsContact O-N 3.08Å; P74-L77 PolarHBondContact O-N 2.95Å; F75-L77 VanDerWaalsContact C-N 3.27Å; F75-L77 PolarHBondContact O-N 2.87Å; L77-T79 VanDerWaalsContact C-N 3.3Å; L77-L80 HydrophobicContact CD2-CD1 4.45Å; L77-L80 WeakPolarHBondContact O-CG 3.41Å; L77-P87 HydrophobicContact CD2-CG 3.49Å; L77-P87 VanDerWaalsContact CD2-CG 3.49Å; L77-V92 HydrophobicContact CD1-CB 4.19Å; L77-V92 HydrophobicContact CD1-CG2 4.39Å; L77-V92 HydrophobicContact CD2-CG2 4.18Å
78	A	98	Very high	96.6	Very high	85 Å²	85	71.1 Å²	71.1	70%	0.702	39%	0.386	S	S	*	.	H	α-helix	trans	-72.9	-24.1	178.7	0	0	0	0	0	112.9	P74 F75	P74-A78 WeakPolarHBondContact O-CB 3.37Å; P74-A78 PolarHBondContact O-N 3.37Å; F75-A78 PolarHBondContact O-N 3.43Å
79	T	97.8	Very high	96.5	Very high	74 Å²	74	66 Å²	66	45%	0.454	36%	0.359	S	S	.	.	T	Hydrogen-bonded Turn	trans	-114	28.5	-177.2	68	0	0	0	0	113	F75 L77	F75-T79 HydrophobicContact CD1-CG2 4.34Å; F75-T79 HydrophobicContact CD2-CG2 4.17Å; F75-T79 HydrophobicContact CE1-CG2 3.98Å; F75-T79 HydrophobicContact CE2-CG2 3.8Å; F75-T79 HydrophobicContact CG-CG2 4.43Å; F75-T79 HydrophobicContact CZ-CG2 3.7Å; F75-T79 PolarHBondContact O-N 3.44Å; F75-T79 PolarHBondContact O-OG1 3.22Å; L77-T79 VanDerWaalsContact C-N 3.3Å
80	L	97.3	Very high	96.4	Very high	30 Å²	30	63.9 Å²	63.9	16%	0.157	35%	0.349	C	S	.	.	P	Polyproline II helix	trans	-55.2	142.5	171	-69.6	169.4	0	0	0	109.5	V45 Y76 L77 P87	V45-L80 HydrophobicContact CG2-CD1 3.8Å; Y76-L80 HydrophobicContact CE1-CD2 4.43Å; Y76-L80 HydrophobicContact CE2-CD2 3.97Å; Y76-L80 PolarHBondContact O-N 3.06Å; L77-L80 HydrophobicContact CD2-CD1 4.45Å; L77-L80 WeakPolarHBondContact O-CG 3.41Å; L80-P87 HydrophobicContact CD1-CG 4.46Å
81	P	95.7	Very high	96.4	Very high	96 Å²	96	65.4 Å²	65.4	62%	0.623	35%	0.354	S	S	*	.	P	Polyproline II helix	trans	-49.4	146	176.5	-27	32.1	0	0	0	111.9	D83 S84	P81-D83 PolarHBondContact O-N 3.03Å; P81-S84 WeakPolarHBondContact CB-OG 3.47Å; P81-S84 VanDerWaalsContact CD-OG 3.25Å; P81-S84 WeakPolarHBondContact CD-OG 3.38Å; P81-S84 WeakPolarHBondContact O-CB 3.43Å; P81-S84 PolarHBondContact O-N 3.45Å; P81-S84 PolarHBondContact O-OG 3.02Å
82	I	91.7	Very high	96.4	Very high	160 Å²	160	63.2 Å²	63.2	82%	0.821	34%	0.336	S	S	*	.	T	Hydrogen-bonded Turn	trans	-51.6	137.9	172	-61.9	173.6	0	0	0	108.4	S84	I82-S84 VanDerWaalsContact C-N 3.26Å; I82-S84 PolarHBondContact O-N 3.15Å
83	D	89.8	Confident	96.4	Very high	95 Å²	95	65.2 Å²	65.2	51%	0.508	34%	0.34	S	S	.	.	T	Hydrogen-bonded Turn	trans	70.1	9.5	-175.9	-55.8	-41.8	0	0	0	116.5	R43 P81 K85	R43-D83 VanDerWaalsContact CD-OD1 3.26Å; R43-D83 WeakPolarHBondContact CD-OD1 3.08Å; R43-D83 IonicContact CZ-OD1 3.64Å; R43-D83 IonicContact NE-OD1 3.29Å; R43-D83 IonicContact NH1-OD1 3.7Å; R43-D83 PolarHBondContact NH1-OD1 3.29Å; R43-D83 IonicContact NH1-OD2 2.64Å; R43-D83 PolarHBondContact NH1-OD2 3.39Å; P81-D83 PolarHBondContact O-N 3.03Å; D83-K85 PolarHBondContact O-N 3.09Å
84	S	93.9	Very high	96.4	Very high	28 Å²	28	68.6 Å²	68.6	20%	0.196	36%	0.356	C	S	.	.			trans	-59.8	125.6	170.2	-63.4	0	0	0	0	110.5	V45 P81 I82	V45-S84 VanDerWaalsContact CG1-O 3.26Å; V45-S84 WeakPolarHBondContact CG1-O 3.39Å; P81-S84 WeakPolarHBondContact CB-OG 3.47Å; P81-S84 VanDerWaalsContact CD-OG 3.25Å; P81-S84 WeakPolarHBondContact CD-OG 3.38Å; P81-S84 WeakPolarHBondContact O-CB 3.43Å; P81-S84 PolarHBondContact O-N 3.45Å; P81-S84 PolarHBondContact O-OG 3.02Å; I82-S84 VanDerWaalsContact C-N 3.26Å; I82-S84 PolarHBondContact O-N 3.15Å
85	K	92.5	Very high	96.4	Very high	153 Å²	153	72.1 Å²	72.1	67%	0.665	36%	0.363	S	S	*	.			trans	-96.9	-12.8	172.9	-62.3	-174.4	179.4	-175.6	0	113	D83 N88	D83-K85 PolarHBondContact O-N 3.09Å; K85-N88 VanDerWaalsContact O-CB 3.3Å; K85-N88 WeakPolarHBondContact O-CB 3.45Å
86	E	94.3	Very high	96.3	Very high	127 Å²	127	72.9 Å²	72.9	59%	0.593	37%	0.366	S	S	*	.			trans	-135.3	147.3	-176.5	-66.5	-61.1	161.7	0	0	110.8	N88	E86-N88 PolarHBondContact OE2-N 3.38Å; E86-N88 VanDerWaalsContact OE2-N 3.08Å
87	P	96.3	Very high	96.3	Very high	9 Å²	9	73.6 Å²	73.6	6%	0.058	38%	0.377	C	S	.	.	S	Bend	cis	-66.5	143.8	-9.1	29.4	-34.6	0	0	0	111.2	N47 L77 L80 Q90 V92 V97	N47-P87 PolarHBondContact ND2-O 2.87Å; N47-P87 PolarHBondContact OD1-O 2.66Å; L77-P87 HydrophobicContact CD2-CG 3.49Å; L77-P87 VanDerWaalsContact CD2-CG 3.49Å; L80-P87 HydrophobicContact CD1-CG 4.46Å; P87-Q90 HydrophobicContact CB-CB 4.05Å; P87-Q90 HydrophobicContact CB-CG 3.76Å; P87-V92 HydrophobicContact CB-CG2 4.42Å; P87-V92 HydrophobicContact CG-CG2 4.31Å; P87-V97 HydrophobicContact CB-CG2 4.28Å
88	N	96	Very high	96.2	Very high	24 Å²	24	75 Å²	75	13%	0.128	39%	0.387	C	S	.	.			trans	-134.9	142	165.5	-172.4	36.7	0	0	0	110.2	V45 V46 N47 K85 E86 Q90	V45-N88 WeakPolarHBondContact CA-OD1 3.49Å; V45-N88 HydrophobicContact CB-CB 4.21Å; V45-N88 HydrophobicContact CG1-CB 4Å; V46-N88 PolarHBondContact N-OD1 3.38Å; V46-N88 PolarHBondContact O-OD1 3.19Å; N47-N88 WeakPolarHBondContact OD1-CA 3.39Å; N47-N88 PolarHBondContact OD1-N 3.38Å; K85-N88 VanDerWaalsContact O-CB 3.3Å; K85-N88 WeakPolarHBondContact O-CB 3.45Å; E86-N88 PolarHBondContact OE2-N 3.38Å; E86-N88 VanDerWaalsContact OE2-N 3.08Å; N88-Q90 VanDerWaalsContact C-N 3.27Å; N88-Q90 WeakPolarHBondContact O-CG 3.47Å; N88-Q90 PolarHBondContact O-N 3.37Å; N88-Q90 PolarHBondContact O-NE2 2.89Å
89	N	95.8	Very high	96.1	Very high	25 Å²	25	78.6 Å²	78.6	13%	0.134	39%	0.386	C	S	.	.	S	Bend	trans	55.2	41.4	-174.3	-64.6	-39.5	0	0	0	112.6	F31 G34 E35 V46 N47	F31-N89 HydrophobicContact CD1-CB 4.13Å; F31-N89 WeakPolarHBondContact CD1-O 3.33Å; F31-N89 WeakPolarHBondContact CE1-O 3.46Å; F31-N89 PolarHBondContact O-OD1 3.35Å; F31-N89 VanDerWaalsContact O-OD1 3.05Å; G34-N89 VanDerWaalsContact C-ND2 3.25Å; G34-N89 WeakPolarHBondContact CA-OD1 3.4Å; G34-N89 PolarHBondContact N-OD1 3.01Å; G34-N89 PolarHBondContact O-ND2 3.12Å; E35-N89 PolarHBondContact N-ND2 3.47Å; E35-N89 PolarHBondContact N-OD1 3.16Å; E35-N89 VanDerWaalsContact N-OD1 3.09Å; V46-N89 PolarHBondContact O-N 3.03Å; N47-N89 PolarHBondContact OD1-N 3.48Å
90	Q	97.6	Very high	95.9	Very high	57 Å²	57	80 Å²	80	27%	0.266	38%	0.383	S	S	.	.			trans	-117	158.9	179.8	-55.7	-55.4	-36.3	0	0	112.5	N47 S48 P87 N88 V92 V97	N47-Q90 WeakPolarHBondContact OD1-CB 3.33Å; N47-Q90 PolarHBondContact OD1-N 3.22Å; S48-Q90 PolarHBondContact N-O 3Å; S48-Q90 PolarHBondContact OG-O 3.19Å; P87-Q90 HydrophobicContact CB-CB 4.05Å; P87-Q90 HydrophobicContact CB-CG 3.76Å; N88-Q90 VanDerWaalsContact C-N 3.27Å; N88-Q90 WeakPolarHBondContact O-CG 3.47Å; N88-Q90 PolarHBondContact O-N 3.37Å; N88-Q90 PolarHBondContact O-NE2 2.89Å; Q90-V92 HydrophobicContact CB-CG2 4.02Å; Q90-V97 HydrophobicContact CB-CG1 4.16Å; Q90-V97 HydrophobicContact CB-CG2 4.08Å; Q90-V97 HydrophobicContact CG-CG1 4.13Å; Q90-V97 HydrophobicContact CG-CG2 3.94Å; Q90-V97 VanDerWaalsContact OE1-CG1 3.23Å
91	F	98.4	Very high	95.4	Very high	35 Å²	35	82.6 Å²	82.6	15%	0.154	40%	0.404	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-101.1	122.8	160.9	178.5	-113.6	0	0	0	108.6	T27 S48 C50 V98 W100	T27-F91 HydrophobicContact CG2-CB 4.48Å; T27-F91 HydrophobicContact CG2-CD2 4.33Å; S48-F91 WeakPolarHBondContact O-CA 3.48Å; C50-F91 HydrophobicContact CB-CE2 4.21Å; C50-F91 HydrophobicContact CB-CZ 3.83Å; F91-V98 HydrophobicContact CD1-CB 3.84Å; F91-V98 HydrophobicContact CD1-CG1 4.1Å; F91-V98 HydrophobicContact CE1-CB 4.28Å; F91-V98 HydrophobicContact CE1-CG1 4.32Å; F91-V98 PolarHBondContact O-N 3.18Å; F91-W100 HydrophobicContact CB-CB 4.46Å; F91-W100 HydrophobicContact CB-CE3 4.49Å; F91-W100 HydrophobicContact CD1-CE3 4.2Å; F91-W100 HydrophobicContact CG-CE3 4.25Å
92	V	98.6	Very high	94.4	Very high	1 Å²	1	89.8 Å²	89.8	1%	0.006	43%	0.425	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-119.8	135	-170.4	-173.7	0	0	0	0	111.4	S48 C49 C50 T73 L77 P87 Q90 K96	S48-V92 PolarHBondContact O-N 3.4Å; C49-V92 CarbonylContact C-O 3.59Å; C49-V92 WeakPolarHBondContact CA-O 3.41Å; C49-V92 HydrophobicContact CB-CB 4.3Å; C49-V92 VanDerWaalsContact CB-O 3.22Å; C49-V92 WeakPolarHBondContact CB-O 3.4Å; C50-V92 PolarHBondContact N-O 3.05Å; T73-V92 HydrophobicContact CG2-CB 4.28Å; T73-V92 HydrophobicContact CG2-CG1 3.79Å; L77-V92 HydrophobicContact CD1-CB 4.19Å; L77-V92 HydrophobicContact CD1-CG2 4.39Å; L77-V92 HydrophobicContact CD2-CG2 4.18Å; P87-V92 HydrophobicContact CB-CG2 4.42Å; P87-V92 HydrophobicContact CG-CG2 4.31Å; Q90-V92 HydrophobicContact CB-CG2 4.02Å; V92-K96 CarbonylContact C-O 3.55Å; V92-K96 WeakPolarHBondContact CA-O 3.44Å
93	Y	98.4	Very high	94.6	Very high	95 Å²	95	86.3 Å²	86.3	37%	0.373	41%	0.406	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-141.7	133.4	176	177.7	-120.8	0	0	0	109.7	C50 R95 K96	C50-Y93 HydrophobicContact CB-CD2 3.88Å; C50-Y93 WeakPolarHBondContact O-CD2 3.48Å; Y93-R95 PolarHBondContact O-N 3.44Å; Y93-K96 PolarHBondContact N-O 3.48Å; Y93-K96 WeakPolarHBondContact O-CB 3.47Å; Y93-K96 PolarHBondContact O-N 3.02Å; Y93-K96 VanDerWaalsContact O-O 3.12Å
94	E	98	Very high	94.8	Very high	74 Å²	74	85.8 Å²	85.8	35%	0.346	40%	0.4	S	S	.	.	T	Hydrogen-bonded Turn	trans	51.5	44.2	-174.1	-52.8	-63.5	171.6	0	0	112.3	K65 T73 K96	K65-E94 WeakPolarHBondContact CE-OE1 3.22Å; K65-E94 IonicContact NZ-OE1 3.44Å; K65-E94 PolarHBondContact NZ-OE1 2.97Å; K65-E94 IonicContact NZ-OE2 3.43Å; K65-E94 PolarHBondContact NZ-OE2 3.36Å; K65-E94 VanDerWaalsContact NZ-OE2 3.07Å; T73-E94 PolarHBondContact OG1-N 3.31Å; E94-K96 PolarHBondContact O-N 2.86Å
95	R	98	Very high	94.9	Very high	121 Å²	121	89 Å²	89	46%	0.457	41%	0.412	S	S	.	.	T	Hydrogen-bonded Turn	trans	54.7	15.5	-173.1	-50.3	-174.8	-176.3	-162.7	-0.8	115.3	D72 T73 Y76 Y93	D72-R95 IonicContact OD1-CZ 3.97Å; D72-R95 IonicContact OD1-NE 3.37Å; D72-R95 PolarHBondContact OD1-NE 3.36Å; D72-R95 IonicContact OD1-NH2 2.77Å; D72-R95 PolarHBondContact OD1-NH2 3.46Å; D72-R95 WeakPolarHBondContact OD2-CG 3.49Å; D72-R95 IonicContact OD2-CZ 3.28Å; D72-R95 IonicContact OD2-NE 3.74Å; D72-R95 PolarHBondContact OD2-NE 3.05Å; D72-R95 IonicContact OD2-NH2 2.84Å; T73-R95 PolarHBondContact OG1-N 3.34Å; Y76-R95 HydrophobicContact CD1-CB 3.99Å; Y76-R95 HydrophobicContact CD1-CG 3.92Å; Y76-R95 HydrophobicContact CD2-CG 4.47Å; Y76-R95 HydrophobicContact CE1-CB 4.14Å; Y76-R95 HydrophobicContact CG-CB 4.3Å; Y76-R95 HydrophobicContact CG-CG 3.87Å; Y93-R95 PolarHBondContact O-N 3.44Å
96	K	98	Very high	95	Very high	151 Å²	151	85.2 Å²	85.2	66%	0.657	40%	0.397	S	S	*	.	E	Extended strand (participates in β ladder)	trans	-111.7	138.7	178.3	-66.8	170.7	-174.6	175.1	0	110.5	V92 Y93 E94 V98	V92-K96 CarbonylContact C-O 3.55Å; V92-K96 WeakPolarHBondContact CA-O 3.44Å; Y93-K96 PolarHBondContact N-O 3.48Å; Y93-K96 WeakPolarHBondContact O-CB 3.47Å; Y93-K96 PolarHBondContact O-N 3.02Å; Y93-K96 VanDerWaalsContact O-O 3.12Å; E94-K96 PolarHBondContact O-N 2.86Å; K96-V98 PolarHBondContact O-N 2.9Å
97	V	97.8	Very high	95.1	Very high	81 Å²	81	82.6 Å²	82.6	49%	0.491	38%	0.384	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-66.7	125.8	171	174.6	0	0	0	0	108.8	P87 Q90	P87-V97 HydrophobicContact CB-CG2 4.28Å; Q90-V97 HydrophobicContact CB-CG1 4.16Å; Q90-V97 HydrophobicContact CB-CG2 4.08Å; Q90-V97 HydrophobicContact CG-CG1 4.13Å; Q90-V97 HydrophobicContact CG-CG2 3.94Å; Q90-V97 VanDerWaalsContact OE1-CG1 3.23Å
98	V	97	Very high	95	Very high	55 Å²	55	87.5 Å²	87.5	33%	0.333	41%	0.406	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-106.7	129.3	175.8	175.7	0	0	0	0	108.5	F91 K96 W100	F91-V98 HydrophobicContact CD1-CB 3.84Å; F91-V98 HydrophobicContact CD1-CG1 4.1Å; F91-V98 HydrophobicContact CE1-CB 4.28Å; F91-V98 HydrophobicContact CE1-CG1 4.32Å; F91-V98 PolarHBondContact O-N 3.18Å; K96-V98 PolarHBondContact O-N 2.9Å; V98-W100 PolarHBondContact O-N 3.4Å; V98-W100 VanDerWaalsContact O-N 3.12Å
99	K	95.8	Very high	94.9	Very high	160 Å²	160	92.1 Å²	92.1	70%	0.696	43%	0.426	S	S	*	.			trans	-60.4	117.4	177.4	-166.1	-171.6	-177.3	-166.2	0	109.6	S101 K102	K99-S101 WeakPolarHBondContact CD-O 3.32Å; K99-S101 WeakPolarHBondContact CE-O 3.27Å; K99-S101 WeakPolarHBondContact CG-O 3.35Å; K99-K102 PolarHBondContact NZ-OXT 2.58Å
100	W	92.5	Very high	94.8	Very high	103 Å²	103	97.2 Å²	97.2	39%	0.39	45%	0.448	S	S	.	.			trans	-80.4	-41.3	-173.4	176.3	-119.9	0	0	0	114	I24 T27 F31 F91 V98	I24-W100 HydrophobicContact CG1-CH2 4.11Å; I24-W100 HydrophobicContact CG1-CZ2 4.23Å; I24-W100 HydrophobicContact CG2-CZ2 4.39Å; T27-W100 HydrophobicContact CG2-CD2 3.61Å; T27-W100 VanDerWaalsContact CG2-CE2 3.44Å; T27-W100 HydrophobicContact CG2-CE3 3.86Å; T27-W100 HydrophobicContact CG2-CG 4.22Å; T27-W100 HydrophobicContact CG2-CH2 3.84Å; T27-W100 HydrophobicContact CG2-CZ2 3.58Å; T27-W100 HydrophobicContact CG2-CZ3 3.97Å; F31-W100 HydrophobicContact CE2-CB 4.23Å; F31-W100 AromaticContact CE2-CD1 3.7Å; F31-W100 AromaticContact CE2-CG 3.91Å; F31-W100 HydrophobicContact CE2-CG 3.91Å; F31-W100 HydrophobicContact CZ-CB 3.78Å; F31-W100 AromaticContact CZ-CD1 3.91Å; F31-W100 AromaticContact CZ-CG 3.95Å; F31-W100 HydrophobicContact CZ-CG 3.95Å; F91-W100 HydrophobicContact CB-CB 4.46Å; F91-W100 HydrophobicContact CB-CE3 4.49Å; F91-W100 HydrophobicContact CD1-CE3 4.2Å; F91-W100 HydrophobicContact CG-CE3 4.25Å; V98-W100 PolarHBondContact O-N 3.4Å; V98-W100 VanDerWaalsContact O-N 3.12Å
101	S	87.4	Confident	94.6	Very high	84 Å²	84	100.6 Å²	100.6	59%	0.587	46%	0.464	S	S	*	.			trans	-117.8	163.2	179.4	67.5	0	0	0	0	111.7	K99	K99-S101 WeakPolarHBondContact CD-O 3.32Å; K99-S101 WeakPolarHBondContact CE-O 3.27Å; K99-S101 WeakPolarHBondContact CG-O 3.35Å
102	K	75.3	Confident	94.2	Very high	247 Å²	247	106.5 Å²	106.5	100%	1.074	49%	0.492	S	S	*	.			trans	-62.1	0	169.4	-69.8	-175.3	179.9	179.5	0	111	K99	K99-K102 PolarHBondContact NZ-OXT 2.58Å

Retrieved 102 of 102 residues in 66.8 ms (Link to these results)

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