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T cell receptor beta variable 25-1

V region of the variable domain of T cell receptor (TR) beta chain that participates in the antigen recognition¹. Alpha-beta T cell receptors are antigen specific receptors which are essential to the immune response and are present on the cell surface of T lymphocytes. Recognize peptide-major histocompatibility (MH) (pMH) complexes that are displayed by antigen presenting cells (APC), a prerequisite for efficient T cell adaptive immunity against pathogens². Binding of alpha-beta TR to pMH complex initiates TR-CD3 clustering on the cell surface and intracellular activation of LCK that phosphorylates the ITAM motifs of CD3G, CD3D, CD3E and CD247 enabling the recruitment of ZAP70. In turn ZAP70 phosphorylates LAT, which recruits numerous signaling molecules to form the LAT signalosome. The LAT signalosome propagates signal branching to three major signaling pathways, the calcium, the mitogen-activated protein kinase (MAPK) kinase and the nuclear factor NF-kappa-B (NF-kB) pathways, leading to the mobilization of transcription factors that are critical for gene expression and essential for T cell growth and differentiation³. The T cell repertoire is generated in the thymus, by V-(D)-J rearrangement. This repertoire is then shaped by intrathymic selection events to generate a peripheral T cell pool of self-MH restricted, non-autoaggressive T cells. Post-thymic interaction of alpha-beta TR with the pMH complexes shapes TR structural and functional avidity⁴.

AlphaFold DB , UniProt , Accession A0A075B6N4, Species HUMAN (Homo sapiens, Human), Gene TRBV25-1, Length 114 aa.

						>TVBY1_HUMAN|A0A075B6N4|TRBV25-1
MTIRLLCYVGFYFLGAGLMEADIYQTPRYLVIGTGKKITLECSQTMGHDKMYWYQQDPGMELHLIHYSYGVNSTEKGDLSSESTVSRIRTEHFPLTLESARPSHTSQYLCASSE
					

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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	55.5	Low	57.1	Low	218 Å²	218	133 Å²	133	100%	1.074	67%	0.674	S	S	*	*				0	11.9	0	-67.2	169.2	67.8	0	0	113.1
2	T	54.8	Low	57.4	Low	115 Å²	115	138.3 Å²	138.3	71%	0.706	68%	0.682	S	S	*	*			trans	-87.4	-27.4	-174.4	-32.4	0	0	0	0	113.2	R4 L5	T2-R4 VanDerWaalsContact C-N 3.32Å; T2-R4 PolarHBondContact O-N 3.49Å; T2-L5 PolarHBondContact O-N 3.46Å
3	I	59.3	Low	57.5	Low	141 Å²	141	140.7 Å²	140.7	72%	0.723	69%	0.687	S	S	*	*	H	α-helix	trans	-66.3	-31.9	180	-73.2	166.4	0	0	0	112.4	L5	I3-L5 PolarHBondContact O-N 3.39Å
4	R	58.1	Low	57.7	Low	200 Å²	200	141.1 Å²	141.1	76%	0.755	69%	0.693	S	S	*	*	H	α-helix	trans	-70.1	-33.4	-178.2	-70.3	-165.6	179.9	-154.7	1.7	112.8	T2 C7 Y8	T2-R4 VanDerWaalsContact C-N 3.32Å; T2-R4 PolarHBondContact O-N 3.49Å; R4-C7 PolarHBondContact O-N 3.41Å; R4-Y8 VanDerWaalsContact O-CD2 3.31Å; R4-Y8 WeakPolarHBondContact O-CD2 3.45Å
5	L	57.1	Low	58	Low	133 Å²	133	136.3 Å²	136.3	70%	0.696	70%	0.695	S	S	*	*	H	α-helix	trans	-71.3	-35.3	-177.9	-132.2	91.2	0	0	0	112.2	T2 I3 C7 Y8	T2-L5 PolarHBondContact O-N 3.46Å; I3-L5 PolarHBondContact O-N 3.39Å; L5-C7 VanDerWaalsContact C-N 3.28Å; L5-C7 PolarHBondContact O-N 3.39Å; L5-Y8 PolarHBondContact O-N 3.49Å
6	L	56.4	Low	58.4	Low	135 Å²	135	133.4 Å²	133.4	71%	0.707	70%	0.698	S	S	*	*	H	α-helix	trans	-65.2	-31.9	177	-72.4	166.8	0	0	0	112.1
7	C	56.5	Low	58.9	Low	73 Å²	73	129 Å²	129	49%	0.493	69%	0.692	S	S	.	*	H	α-helix	trans	-69.8	-33.9	176.6	-65.6	0	0	0	0	113.2	R4 L5 V9 G10 F11	R4-C7 PolarHBondContact O-N 3.41Å; L5-C7 VanDerWaalsContact C-N 3.28Å; L5-C7 PolarHBondContact O-N 3.39Å; C7-V9 VanDerWaalsContact C-N 3.35Å; C7-V9 PolarHBondContact O-N 3.49Å; C7-G10 PolarHBondContact O-N 3.32Å; C7-F11 WeakPolarHBondContact O-CD2 3.42Å; C7-F11 PolarHBondContact O-N 2.82Å
8	Y	56.9	Low	59.3	Low	160 Å²	160	131.9 Å²	131.9	63%	0.627	71%	0.706	S	S	*	*	H	α-helix	trans	-67.9	-34	179.9	-85.3	-79.2	0	0	0	112.5	R4 L5 G10 Y12	R4-Y8 VanDerWaalsContact O-CD2 3.31Å; R4-Y8 WeakPolarHBondContact O-CD2 3.45Å; L5-Y8 PolarHBondContact O-N 3.49Å; Y8-G10 VanDerWaalsContact C-N 3.34Å; Y8-Y12 WeakPolarHBondContact O-CD2 3.3Å
9	V	58.4	Low	59.7	Low	89 Å²	89	134.8 Å²	134.8	54%	0.539	72%	0.717	S	S	.	*	H	α-helix	trans	-71	-31.9	177.1	-173.9	0	0	0	0	111.4	C7 F11 F13	C7-V9 VanDerWaalsContact C-N 3.35Å; C7-V9 PolarHBondContact O-N 3.49Å; V9-F11 PolarHBondContact O-N 3.46Å; V9-F13 HydrophobicContact CG1-CE2 4.35Å
10	G	57.5	Low	60.5	Low	38 Å²	38	135 Å²	135	39%	0.392	71%	0.714	S	S	.	*	H	α-helix	trans	-66	-33.2	177.5	0	0	0	0	0	114.4	C7 Y8 Y12 F13	C7-G10 PolarHBondContact O-N 3.32Å; Y8-G10 VanDerWaalsContact C-N 3.34Å; G10-Y12 PolarHBondContact O-N 3.47Å; G10-F13 PolarHBondContact O-N 3.48Å
11	F	58.1	Low	61.5	Low	161 Å²	161	131.1 Å²	131.1	71%	0.706	70%	0.701	S	S	*	*	H	α-helix	trans	-71.6	-28.1	-178.2	-90.4	-78.6	0	0	0	113.9	C7 V9 F13	C7-F11 WeakPolarHBondContact O-CD2 3.42Å; C7-F11 PolarHBondContact O-N 2.82Å; V9-F11 PolarHBondContact O-N 3.46Å; F11-F13 VanDerWaalsContact C-N 3.35Å
12	Y	60.7	Low	63.3	Low	196 Å²	196	124.9 Å²	124.9	77%	0.769	67%	0.672	S	S	*	*	H	α-helix	trans	-75.8	-21.1	179.1	-70.9	-73.7	0	0	0	113.7	Y8 G10	Y8-Y12 WeakPolarHBondContact O-CD2 3.3Å; G10-Y12 PolarHBondContact O-N 3.47Å
13	F	58.8	Low	65.2	Low	170 Å²	170	121.8 Å²	121.8	75%	0.746	65%	0.65	S	S	*	*	H	α-helix	trans	-84.2	-19.6	179.3	-84.2	-80.5	0	0	0	114	V9 G10 F11 G15	V9-F13 HydrophobicContact CG1-CE2 4.35Å; G10-F13 PolarHBondContact O-N 3.48Å; F11-F13 VanDerWaalsContact C-N 3.35Å; F13-G15 VanDerWaalsContact C-N 3.33Å; F13-G15 PolarHBondContact O-N 3.3Å
14	L	59.7	Low	67	Low	146 Å²	146	119.1 Å²	119.1	76%	0.764	63%	0.632	S	S	*	*	T	Hydrogen-bonded Turn	trans	-81.7	-9.3	-175.2	-70.3	166.3	0	0	0	114.1
15	G	62	Low	68.9	Low	70 Å²	70	112.2 Å²	112.2	72%	0.722	61%	0.608	S	S	*	*	T	Hydrogen-bonded Turn	trans	-92	-9.2	-175.8	0	0	0	0	0	115.6	F13 G17	F13-G15 VanDerWaalsContact C-N 3.33Å; F13-G15 PolarHBondContact O-N 3.3Å; G15-G17 PolarHBondContact O-N 3.4Å
16	A	64.5	Low	70.8	Confident	90 Å²	90	110.2 Å²	110.2	74%	0.744	60%	0.602	S	S	*	*			trans	-81.6	74.5	177.1	0	0	0	0	0	109.6
17	G	67	Low	72.7	Confident	58 Å²	58	106 Å²	106	60%	0.598	58%	0.583	S	S	*	*			trans	-57	148.4	167.7	0	0	0	0	0	110.5	G15 M19	G15-G17 PolarHBondContact O-N 3.4Å; G17-M19 PolarHBondContact O-N 3.41Å
18	L	66.6	Low	74.5	Confident	181 Å²	181	112.9 Å²	112.9	95%	0.948	60%	0.598	S	S	*	*			trans	-64.4	106.3	170	-67.9	166.7	0	0	0	107.5	E20	L18-E20 PolarHBondContact O-N 2.84Å
19	M	67.3	Low	76.3	Confident	187 Å²	187	115.1 Å²	115.1	92%	0.921	61%	0.607	S	S	*	*			trans	-74.1	112.4	167.9	-60	-158	88.4	0	0	107.1	G17	G17-M19 PolarHBondContact O-N 3.41Å
20	E	74.6	Confident	78.1	Confident	139 Å²	139	115.2 Å²	115.2	65%	0.65	60%	0.604	S	S	*	*			trans	-62.1	133	172	-169.4	170.1	169	0	0	108.7	L18 Y24	L18-E20 PolarHBondContact O-N 2.84Å; E20-Y24 VanDerWaalsContact CD-OH 3.24Å; E20-Y24 WeakPolarHBondContact CG-OH 3.39Å; E20-Y24 PolarHBondContact OE1-OH 2.72Å
21	A	82.6	Confident	79.9	Confident	53 Å²	53	120.4 Å²	120.4	44%	0.438	63%	0.628	S	S	.	*			trans	-85.2	133.3	179	0	0	0	0	0	109	I23 Y24	A21-I23 PolarHBondContact O-N 3.3Å; A21-Y24 HydrophobicContact CB-CE1 4.45Å; A21-Y24 WeakPolarHBondContact O-CE2 3.31Å; A21-Y24 PolarHBondContact O-OH 3Å
22	D	92.3	Very high	81.7	Confident	87 Å²	87	116.1 Å²	116.1	47%	0.465	61%	0.612	S	S	.	*	S	Bend	trans	-77.1	-10.2	-177	-64.3	-45.1	0	0	0	114.1	Q44 T45 M46	D22-Q44 CarbonylContact O-C 3.46Å; D22-Q44 WeakPolarHBondContact O-CA 3.36Å; D22-T45 PolarHBondContact O-N 2.81Å; D22-T45 PolarHBondContact O-OG1 2.98Å; D22-M46 HydrophobicContact CB-CE 3.69Å; D22-M46 HydrophobicContact CB-CG 3.7Å; D22-M46 HydrophobicContact CB-SD 3.63Å
23	I	95.9	Very high	83.4	Confident	50 Å²	50	109 Å²	109	26%	0.256	60%	0.597	S	S	.	*	E	Extended strand (participates in β ladder)	trans	-131.1	129.6	176.5	-56	-178.4	0	0	0	109.2	A21 S43 Q44 M46 S112	A21-I23 PolarHBondContact O-N 3.3Å; I23-S43 CarbonylContact C-O 3.47Å; I23-S43 WeakPolarHBondContact CA-O 3.2Å; I23-Q44 HydrophobicContact CG1-CB 4.18Å; I23-M46 HydrophobicContact CD1-CE 3.88Å; I23-M46 HydrophobicContact CG1-CE 3.54Å; I23-S112 WeakPolarHBondContact CD1-OG 3.44Å
24	Y	96.1	Very high	85.2	Confident	86 Å²	86	105.8 Å²	105.8	34%	0.337	59%	0.592	S	S	.	*	E	Extended strand (participates in β ladder)	trans	-119.4	128.8	-177.3	-60.9	-80	0	0	0	110.9	E20 A21 C42 S43 T45	E20-Y24 VanDerWaalsContact CD-OH 3.24Å; E20-Y24 WeakPolarHBondContact CG-OH 3.39Å; E20-Y24 PolarHBondContact OE1-OH 2.72Å; A21-Y24 HydrophobicContact CB-CE1 4.45Å; A21-Y24 WeakPolarHBondContact O-CE2 3.31Å; A21-Y24 PolarHBondContact O-OH 3Å; Y24-C42 CarbonylContact O-C 3.52Å; Y24-C42 WeakPolarHBondContact O-CA 3.45Å; Y24-S43 PolarHBondContact N-O 2.82Å; Y24-S43 PolarHBondContact O-N 2.98Å; Y24-T45 HydrophobicContact CE2-CG2 3.99Å
25	Q	97.5	Very high	87	Confident	54 Å²	54	101 Å²	101	25%	0.252	58%	0.578	S	S	.	*	E	Extended strand (participates in β ladder)	trans	-119.4	131.1	174.3	-66.2	-177.2	-100	0	0	111.1	E41 C42 Y108 C110	Q25-E41 VanDerWaalsContact CA-O 3.3Å; Q25-E41 WeakPolarHBondContact CA-O 3.2Å; Q25-C42 HydrophobicContact CG-CB 4.47Å; Q25-Y108 PolarHBondContact NE2-O 3.45Å; Q25-C110 HydrophobicContact CG-CB 3.78Å
26	T	97.1	Very high	88.7	Confident	91 Å²	91	103.9 Å²	103.9	56%	0.558	57%	0.57	S	S	*	*	E	Extended strand (participates in β ladder)	trans	-136.1	131.2	177.8	-58.5	0	0	0	0	110.5	E41	T26-E41 PolarHBondContact N-O 2.86Å; T26-E41 WeakPolarHBondContact O-CB 3.28Å; T26-E41 PolarHBondContact O-N 3.27Å
27	P	97	Very high	90.2	Very high	48 Å²	48	105.1 Å²	105.1	31%	0.312	56%	0.559	S	S	.	*			cis	-74.9	155.7	-6.8	31.9	-34.6	0	0	0	112.2	L30 L40	P27-L30 HydrophobicContact CB-CB 4.34Å; P27-L30 HydrophobicContact CG-CB 3.67Å; P27-L30 HydrophobicContact CG-CD2 3.78Å; P27-L30 HydrophobicContact CG-CG 4.3Å; P27-L40 HydrophobicContact CG-CD2 4.36Å
28	R	94.5	Very high	91.6	Very high	216 Å²	216	103.4 Å²	103.4	82%	0.815	54%	0.536	S	S	*	.	S	Bend	trans	-71.5	-35.7	172.9	-67.2	-176.5	-177.1	176.1	-0.6	112.7
29	Y	94.9	Very high	93.1	Very high	207 Å²	207	96.9 Å²	96.9	81%	0.812	50%	0.504	S	S	*	.	S	Bend	trans	-142.1	136.9	176.9	-53.9	-82.2	0	0	0	108.1
30	L	94.9	Very high	94.6	Very high	92 Å²	92	89 Å²	89	48%	0.482	47%	0.465	S	S	.	.			trans	-147.2	131	176.5	179	54.3	0	0	0	109.8	P27 I32 I38	P27-L30 HydrophobicContact CB-CB 4.34Å; P27-L30 HydrophobicContact CG-CB 3.67Å; P27-L30 HydrophobicContact CG-CD2 3.78Å; P27-L30 HydrophobicContact CG-CG 4.3Å; L30-I32 HydrophobicContact CG-CB 4.36Å; L30-I38 HydrophobicContact CB-CD1 4.49Å; L30-I38 HydrophobicContact CD2-CD1 3.25Å; L30-I38 HydrophobicContact CD2-CG1 3.64Å; L30-I38 HydrophobicContact CG-CD1 4.06Å
31	V	95.7	Very high	95.7	Very high	147 Å²	147	85.6 Å²	85.6	89%	0.891	45%	0.449	S	S	*	.			trans	-113.5	120	168	-179	0	0	0	0	106.6
32	I	95.5	Very high	96.5	Very high	71 Å²	71	83 Å²	83	36%	0.364	43%	0.428	S	S	.	.			trans	-133.6	150.8	-175.9	-162.4	170.9	0	0	0	110.2	L30 K36 I38 A100	L30-I32 HydrophobicContact CG-CB 4.36Å; I32-K36 HydrophobicContact CD1-CB 3.49Å; I32-K36 VanDerWaalsContact CD1-CB 3.49Å; I32-K36 HydrophobicContact CD1-CG 4.26Å; I32-K36 HydrophobicContact CG1-CB 3.73Å; I32-K36 HydrophobicContact CG1-CG 4.07Å; I32-I38 HydrophobicContact CD1-CB 4.36Å; I32-A100 HydrophobicContact CG2-CB 3.89Å
33	G	96	Very high	96.7	Very high	45 Å²	45	80.9 Å²	80.9	46%	0.464	42%	0.42	S	S	.	.			trans	-70.4	149.5	174.9	0	0	0	0	0	112.6	K36	G33-K36 WeakPolarHBondContact O-CB 3.42Å; G33-K36 VanDerWaalsContact O-CG 3.3Å; G33-K36 WeakPolarHBondContact O-CG 3.4Å; G33-K36 PolarHBondContact O-N 2.9Å
34	T	97	Very high	96.8	Very high	103 Å²	103	78.7 Å²	78.7	63%	0.632	41%	0.409	S	S	*	.	T	Hydrogen-bonded Turn	trans	-52.7	144.6	172.4	-54.7	0	0	0	0	111.7	K36 A100	T34-K36 VanDerWaalsContact C-N 3.25Å; T34-K36 PolarHBondContact O-N 3.13Å; T34-A100 CarbonylContact C-O 3.4Å; T34-A100 WeakPolarHBondContact CA-O 3.19Å; T34-A100 WeakPolarHBondContact CG2-O 3.48Å
35	G	97.2	Very high	96.8	Very high	46 Å²	46	78.5 Å²	78.5	47%	0.474	42%	0.417	S	S	.	.	T	Hydrogen-bonded Turn	trans	82.1	-4.5	178.2	0	0	0	0	0	114.7	S99 A100	G35-S99 WeakPolarHBondContact CA-OG 3.44Å; G35-A100 PolarHBondContact N-O 3.39Å
36	K	97.7	Very high	96.7	Very high	130 Å²	130	79.1 Å²	79.1	57%	0.565	42%	0.42	S	S	*	.			trans	-85.8	142	177.1	-61.3	-62.3	-176.2	-178.6	0	111	I32 G33 T34 A100	I32-K36 HydrophobicContact CD1-CB 3.49Å; I32-K36 VanDerWaalsContact CD1-CB 3.49Å; I32-K36 HydrophobicContact CD1-CG 4.26Å; I32-K36 HydrophobicContact CG1-CB 3.73Å; I32-K36 HydrophobicContact CG1-CG 4.07Å; G33-K36 WeakPolarHBondContact O-CB 3.42Å; G33-K36 VanDerWaalsContact O-CG 3.3Å; G33-K36 WeakPolarHBondContact O-CG 3.4Å; G33-K36 PolarHBondContact O-N 2.9Å; T34-K36 VanDerWaalsContact C-N 3.25Å; T34-K36 PolarHBondContact O-N 3.13Å; K36-A100 VanDerWaalsContact O-CB 3.3Å; K36-A100 WeakPolarHBondContact O-CB 3.41Å; K36-A100 PolarHBondContact O-N 3.09Å
37	K	97.4	Very high	96.6	Very high	116 Å²	116	76.8 Å²	76.8	50%	0.504	41%	0.414	S	S	.	.			trans	-71.9	137	168.8	-178.8	171.9	-177.9	140.8	0	110.1	T96 L97 E98	K37-T96 HydrophobicContact CD-CG2 4.49Å; K37-T96 VanDerWaalsContact CE-CG2 3.5Å; K37-T96 HydrophobicContact CG-CG2 4.25Å; K37-L97 WeakPolarHBondContact CA-O 3.33Å; K37-E98 WeakPolarHBondContact CA-O 3.36Å; K37-E98 WeakPolarHBondContact CD-OE2 3.32Å; K37-E98 WeakPolarHBondContact CE-OE2 3.15Å; K37-E98 IonicContact NZ-OE1 2.84Å; K37-E98 PolarHBondContact NZ-OE1 3.26Å; K37-E98 IonicContact NZ-OE2 2.92Å; K37-E98 PolarHBondContact NZ-OE2 3.07Å
38	I	96.2	Very high	96.6	Very high	23 Å²	23	75.9 Å²	75.9	12%	0.118	41%	0.406	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-135.7	138.6	176.1	176	-177.5	0	0	0	108.9	L30 I32 L40 T96 L97	L30-I38 HydrophobicContact CB-CD1 4.49Å; L30-I38 HydrophobicContact CD2-CD1 3.25Å; L30-I38 HydrophobicContact CD2-CG1 3.64Å; L30-I38 HydrophobicContact CG-CD1 4.06Å; I32-I38 HydrophobicContact CD1-CB 4.36Å; I38-L40 HydrophobicContact CD1-CD2 3.82Å; I38-L40 HydrophobicContact CG1-CD2 4.18Å; I38-T96 CarbonylContact O-C 3.57Å; I38-T96 WeakPolarHBondContact O-CA 3.37Å; I38-L97 HydrophobicContact CG2-CB 3.64Å; I38-L97 HydrophobicContact CG2-CD1 3.84Å; I38-L97 HydrophobicContact CG2-CG 4.24Å; I38-L97 PolarHBondContact N-O 2.69Å; I38-L97 PolarHBondContact O-N 3.1Å
39	T	98	Very high	96.7	Very high	43 Å²	43	69.4 Å²	69.4	26%	0.264	39%	0.387	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-121	128.2	170.4	-59	0	0	0	0	108.5	E41 P94 L95 T96	T39-E41 WeakPolarHBondContact CG2-OE1 3.41Å; T39-P94 HydrophobicContact CG2-CB 3.87Å; T39-L95 CarbonylContact C-O 3.52Å; T39-L95 WeakPolarHBondContact CA-O 3.3Å; T39-T96 WeakPolarHBondContact CG2-OG1 3.47Å; T39-T96 PolarHBondContact OG1-OG1 3.11Å
40	L	98.3	Very high	96.9	Very high	21 Å²	21	62.2 Å²	62.2	11%	0.11	36%	0.36	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-97.1	114.5	170.3	-55.2	-177.5	0	0	0	107.3	P27 I38 W53 P94 L95 Y108	P27-L40 HydrophobicContact CG-CD2 4.36Å; I38-L40 HydrophobicContact CD1-CD2 3.82Å; I38-L40 HydrophobicContact CG1-CD2 4.18Å; L40-W53 HydrophobicContact CB-CH2 3.68Å; L40-W53 HydrophobicContact CB-CZ2 4.07Å; L40-W53 HydrophobicContact CB-CZ3 4.38Å; L40-W53 HydrophobicContact CD1-CH2 4.41Å; L40-W53 HydrophobicContact CD1-CZ3 4.32Å; L40-W53 WeakPolarHBondContact O-CZ2 3.47Å; L40-P94 WeakPolarHBondContact O-CA 3.48Å; L40-L95 HydrophobicContact CD1-CD2 4.25Å; L40-L95 PolarHBondContact N-O 3.09Å; L40-L95 PolarHBondContact O-N 3.22Å; L40-Y108 HydrophobicContact CD1-CD1 4.16Å; L40-Y108 HydrophobicContact CD1-CD2 3.7Å; L40-Y108 HydrophobicContact CD1-CE2 4.47Å; L40-Y108 HydrophobicContact CD1-CG 3.52Å
41	E	98.3	Very high	97.1	Very high	68 Å²	68	57.8 Å²	57.8	32%	0.318	34%	0.337	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-82.5	134.4	177.4	-51.5	-59.2	158.5	0	0	109	Q25 T26 T39 H92 P94	Q25-E41 VanDerWaalsContact CA-O 3.3Å; Q25-E41 WeakPolarHBondContact CA-O 3.2Å; T26-E41 PolarHBondContact N-O 2.86Å; T26-E41 WeakPolarHBondContact O-CB 3.28Å; T26-E41 PolarHBondContact O-N 3.27Å; T39-E41 WeakPolarHBondContact CG2-OE1 3.41Å; E41-H92 IonicContact OE2-CE1 3.4Å; E41-H92 PolarHBondContact OE2-CE1 3.07Å; E41-H92 IonicContact OE2-NE2 3.3Å; E41-H92 PolarHBondContact OE2-NE2 3.17Å; E41-P94 WeakPolarHBondContact OE2-CB 3.41Å
42	C	98.3	Very high	97.2	Very high	0 Å²	0	52.9 Å²	52.9	0%	0	30%	0.303	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-130.6	123	167.7	176.6	0	0	0	0	110.1	Y24 Q25 M51 W53 H92 F93 C110	Y24-C42 CarbonylContact O-C 3.52Å; Y24-C42 WeakPolarHBondContact O-CA 3.45Å; Q25-C42 HydrophobicContact CG-CB 4.47Å; C42-M51 HydrophobicContact CB-CE 4.39Å; C42-M51 WeakPolarHBondContact SG-CE 3.47Å; C42-W53 HydrophobicContact CB-CH2 3.98Å; C42-W53 HydrophobicContact CB-CZ2 3.36Å; C42-H92 PolarHBondContact O-CD2 2.85Å; C42-F93 PolarHBondContact O-N 2.88Å; C42-C110 HydrophobicContact CB-CB 3.58Å; C42-C110 WeakPolarHBondContact CB-SG 3.43Å; C42-C110 WeakPolarHBondContact SG-CB 3.37Å; C42-C110 CovalentContact SG-SG 2Å; C42-C110 PolarHBondContact SG-SG 3.31Å
43	S	97.6	Very high	97.3	Very high	42 Å²	42	49.5 Å²	49.5	29%	0.294	29%	0.286	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-122.9	151.3	176.6	-57.2	0	0	0	0	111.8	I23 Y24 E91 H92	I23-S43 CarbonylContact C-O 3.47Å; I23-S43 WeakPolarHBondContact CA-O 3.2Å; Y24-S43 PolarHBondContact N-O 2.82Å; Y24-S43 PolarHBondContact O-N 2.98Å; S43-E91 CarbonylContact C-O 3.59Å; S43-E91 WeakPolarHBondContact CA-O 3.39Å; S43-H92 PolarHBondContact OG-CD2 3.46Å; S43-H92 VanDerWaalsContact OG-CD2 3.27Å
44	Q	96.8	Very high	97.4	Very high	3 Å²	3	50.1 Å²	50.1	1%	0.014	27%	0.274	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-136.4	152.2	175.5	64.5	80.8	24	0	0	111.8	D22 I23 M46 H48 M51 T90 E91	D22-Q44 CarbonylContact O-C 3.46Å; D22-Q44 WeakPolarHBondContact O-CA 3.36Å; I23-Q44 HydrophobicContact CG1-CB 4.18Å; Q44-M46 HydrophobicContact CB-CE 4.49Å; Q44-H48 PolarHBondContact NE2-O 3.46Å; Q44-M51 HydrophobicContact CB-CE 4.14Å; Q44-M51 HydrophobicContact CG-CE 3.78Å; Q44-M51 HydrophobicContact CG-CG 4.4Å; Q44-M51 HydrophobicContact CG-SD 3.73Å; Q44-T90 PolarHBondContact NE2-O 3.17Å; Q44-E91 PolarHBondContact N-O 3.33Å; Q44-E91 WeakPolarHBondContact O-CB 3.41Å
45	T	96.3	Very high	97.4	Very high	83 Å²	83	46.1 Å²	46.1	51%	0.509	25%	0.248	S	C	.	.	S	Bend	trans	-113.3	0.8	-177.9	51.5	0	0	0	0	114.3	D22 Y24	D22-T45 PolarHBondContact O-N 2.81Å; D22-T45 PolarHBondContact O-OG1 2.98Å; Y24-T45 HydrophobicContact CE2-CG2 3.99Å
46	M	95	Very high	97.3	Very high	67 Å²	67	46.7 Å²	46.7	33%	0.33	24%	0.239	S	C	.	.	S	Bend	trans	-79.4	-16.9	-178.9	-67.7	170.9	-73.1	0	0	113.7	D22 I23 Q44 H48 S112	D22-M46 HydrophobicContact CB-CE 3.69Å; D22-M46 HydrophobicContact CB-CG 3.7Å; D22-M46 HydrophobicContact CB-SD 3.63Å; I23-M46 HydrophobicContact CD1-CE 3.88Å; I23-M46 HydrophobicContact CG1-CE 3.54Å; Q44-M46 HydrophobicContact CB-CE 4.49Å; M46-H48 VanDerWaalsContact C-N 3.29Å; M46-H48 PolarHBondContact SD-CE1 2.8Å; M46-S112 WeakPolarHBondContact CE-OG 3.4Å
47	G	95.3	Very high	97.1	Very high	41 Å²	41	43.2 Å²	43.2	42%	0.423	23%	0.226	S	C	.	.			trans	79.6	12.1	-173.8	0	0	0	0	0	114	D49	G47-D49 PolarHBondContact O-N 2.76Å
48	H	97.9	Very high	96.8	Very high	29 Å²	29	43.4 Å²	43.4	13%	0.134	24%	0.24	C	C	.	.			trans	-58.3	127.7	178.2	-76.4	172.7	0	0	0	113.3	Q44 M46 R87 S112 S113 E114	Q44-H48 PolarHBondContact NE2-O 3.46Å; M46-H48 VanDerWaalsContact C-N 3.29Å; M46-H48 PolarHBondContact SD-CE1 2.8Å; H48-R87 PolarHBondContact O-NH2 2.84Å; H48-R87 VanDerWaalsContact O-NH2 3.09Å; H48-S112 VanDerWaalsContact ND1-C 3.32Å; H48-S112 PolarHBondContact ND1-O 3.3Å; H48-S112 PolarHBondContact ND1-OG 3.4Å; H48-S113 VanDerWaalsContact CB-C 3.46Å; H48-S113 VanDerWaalsContact CB-O 3.31Å; H48-S113 WeakPolarHBondContact CB-O 3.49Å; H48-S113 WeakPolarHBondContact ND1-CA 3.45Å; H48-S113 PolarHBondContact ND1-N 2.73Å; H48-E114 VanDerWaalsContact CD2-CD 3.5Å; H48-E114 PolarHBondContact CD2-N 3.3Å; H48-E114 IonicContact CD2-OE1 3.31Å; H48-E114 PolarHBondContact CD2-OE1 2.74Å; H48-E114 VanDerWaalsContact CD2-OE1 3.31Å; H48-E114 IonicContact NE2-OE1 3.67Å
49	D	97.3	Very high	96.6	Very high	81 Å²	81	46.7 Å²	46.7	43%	0.433	28%	0.279	S	S	.	.	S	Bend	trans	-66.6	-43.3	177.4	-80.3	-26.7	0	0	0	111.5	G47 Y69 G70 R87 S113	G47-D49 PolarHBondContact O-N 2.76Å; D49-Y69 CarbonylContact O-C 3.57Å; D49-G70 WeakPolarHBondContact O-CA 3.37Å; D49-G70 PolarHBondContact O-N 3.46Å; D49-R87 VanDerWaalsContact O-CZ 3.27Å; D49-R87 PolarHBondContact O-NH1 3.31Å; D49-R87 PolarHBondContact O-NH2 3.37Å; D49-S113 PolarHBondContact N-O 2.85Å
50	K	98.4	Very high	96.3	Very high	55 Å²	55	49.7 Å²	49.7	24%	0.239	29%	0.291	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-90.5	138.5	-175.4	-46.2	-171.4	-174.3	76.4	0	111.7	Y52 S68 Y69 S112 S113 E114	K50-Y52 HydrophobicContact CB-CE2 3.78Å; K50-Y52 WeakPolarHBondContact CB-OH 3.48Å; K50-Y52 VanDerWaalsContact CD-OH 3.26Å; K50-Y52 WeakPolarHBondContact CD-OH 3.32Å; K50-S68 WeakPolarHBondContact CA-O 3.47Å; K50-Y69 HydrophobicContact CD-CD1 3.93Å; K50-Y69 HydrophobicContact CD-CE1 4.25Å; K50-Y69 HydrophobicContact CG-CD1 4.31Å; K50-S112 CarbonylContact O-C 3.56Å; K50-S112 WeakPolarHBondContact O-CA 3.33Å; K50-S112 VanDerWaalsContact O-CB 3.32Å; K50-S112 WeakPolarHBondContact O-CB 3.3Å; K50-S113 WeakPolarHBondContact CA-O 3.34Å; K50-S113 WeakPolarHBondContact CB-O 3.09Å; K50-S113 PolarHBondContact N-O 2.86Å; K50-S113 PolarHBondContact O-N 2.92Å; K50-E114 PolarHBondContact NZ-O 3.13Å; K50-E114 PolarHBondContact NZ-OXT 2.62Å
51	M	98.5	Very high	96.1	Very high	0 Å²	0	55.3 Å²	55.3	0%	0	32%	0.317	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-138.2	152.6	171.6	-68.3	-177.7	80.7	0	0	110.6	C42 Q44 Y67 S68 R87 F93 A111	C42-M51 HydrophobicContact CB-CE 4.39Å; C42-M51 WeakPolarHBondContact SG-CE 3.47Å; Q44-M51 HydrophobicContact CB-CE 4.14Å; Q44-M51 HydrophobicContact CG-CE 3.78Å; Q44-M51 HydrophobicContact CG-CG 4.4Å; Q44-M51 HydrophobicContact CG-SD 3.73Å; M51-Y67 CarbonylContact O-C 3.58Å; M51-Y67 WeakPolarHBondContact O-CA 3.39Å; M51-Y67 WeakPolarHBondContact O-CB 3.46Å; M51-S68 PolarHBondContact N-O 2.93Å; M51-S68 VanDerWaalsContact N-O 3.14Å; M51-S68 PolarHBondContact O-N 2.95Å; M51-R87 VanDerWaalsContact CG-NH2 3.33Å; M51-R87 PolarHBondContact SD-NH2 3.03Å; M51-R87 VanDerWaalsContact SD-NH2 3.37Å; M51-F93 HydrophobicContact CB-CB 3.94Å; M51-F93 HydrophobicContact CB-CD1 3.52Å; M51-F93 HydrophobicContact CB-CE1 4.25Å; M51-F93 HydrophobicContact CB-CG 3.93Å; M51-F93 HydrophobicContact CE-CB 3.88Å; M51-F93 HydrophobicContact CG-CB 4.41Å; M51-F93 WeakPolarHBondContact O-CE1 3.49Å; M51-F93 HydrophobicContact SD-CB 3.62Å; M51-A111 CarbonylContact C-O 3.57Å; M51-A111 VanDerWaalsContact CA-O 3.3Å; M51-A111 WeakPolarHBondContact CA-O 3.41Å
52	Y	98.3	Very high	95.9	Very high	43 Å²	43	55.9 Å²	55.9	17%	0.169	32%	0.321	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-137.9	141.1	-167.7	-53.5	-91.2	0	0	0	109.8	K50 Y54 L64 Y67 C110 A111 S113	K50-Y52 HydrophobicContact CB-CE2 3.78Å; K50-Y52 WeakPolarHBondContact CB-OH 3.48Å; K50-Y52 VanDerWaalsContact CD-OH 3.26Å; K50-Y52 WeakPolarHBondContact CD-OH 3.32Å; Y52-Y54 VanDerWaalsContact CB-CE2 3.43Å; Y52-Y54 HydrophobicContact CG-CE2 4.25Å; Y52-L64 HydrophobicContact CD1-CD1 3.9Å; Y52-L64 HydrophobicContact CG-CD1 4.46Å; Y52-Y67 VanDerWaalsContact CD1-CB 3.48Å; Y52-Y67 HydrophobicContact CD1-CG 4.39Å; Y52-Y67 HydrophobicContact CE1-CG 4.45Å; Y52-C110 VanDerWaalsContact O-CA 3.3Å; Y52-C110 WeakPolarHBondContact O-CA 3.26Å; Y52-A111 HydrophobicContact CD2-CB 4.4Å; Y52-A111 PolarHBondContact N-O 3.46Å; Y52-A111 PolarHBondContact O-N 3.27Å; Y52-S113 PolarHBondContact OH-OG 2.76Å
53	W	98.4	Very high	95.8	Very high	1 Å²	1	58.2 Å²	58.2	0%	0.004	33%	0.332	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-114.7	128.8	164.6	-83.4	105.6	0	0	0	109.3	L40 C42 I65 H66 F93 L95 C110	L40-W53 HydrophobicContact CB-CH2 3.68Å; L40-W53 HydrophobicContact CB-CZ2 4.07Å; L40-W53 HydrophobicContact CB-CZ3 4.38Å; L40-W53 HydrophobicContact CD1-CH2 4.41Å; L40-W53 HydrophobicContact CD1-CZ3 4.32Å; L40-W53 WeakPolarHBondContact O-CZ2 3.47Å; C42-W53 HydrophobicContact CB-CH2 3.98Å; C42-W53 HydrophobicContact CB-CZ2 3.36Å; W53-I65 HydrophobicContact CB-CD1 4.23Å; W53-I65 HydrophobicContact CB-CG1 3.94Å; W53-I65 WeakPolarHBondContact O-CG1 3.45Å; W53-I65 PolarHBondContact O-N 2.9Å; W53-H66 HydrophobicContact CB-CB 4.35Å; W53-H66 PolarHBondContact N-O 3.31Å; W53-H66 PolarHBondContact O-N 2.79Å; W53-F93 AromaticContact CD1-CD1 3.5Å; W53-F93 VanDerWaalsContact CD1-CD1 3.5Å; W53-F93 AromaticContact CD1-CE1 3.51Å; W53-F93 HydrophobicContact CG-CE1 4.47Å; W53-F93 AromaticContact NE1-CD1 3.76Å; W53-F93 PolarHBondContact NE1-O 2.83Å; W53-L95 HydrophobicContact CB-CD1 3.83Å; W53-L95 HydrophobicContact CD2-CB 4Å; W53-L95 HydrophobicContact CD2-CD1 3.94Å; W53-L95 HydrophobicContact CE3-CD1 4.41Å; W53-L95 HydrophobicContact CG-CB 4.14Å; W53-L95 HydrophobicContact CG-CD1 3.67Å; W53-L95 HydrophobicContact CZ2-CB 4.07Å; W53-C110 HydrophobicContact CD2-CB 4.3Å; W53-C110 HydrophobicContact CE3-CB 4.12Å; W53-C110 HydrophobicContact CH2-CB 4.1Å; W53-C110 HydrophobicContact CZ2-CB 4.26Å; W53-C110 HydrophobicContact CZ3-CB 4.02Å
54	Y	97.4	Very high	95.8	Very high	58 Å²	58	57.5 Å²	57.5	23%	0.227	33%	0.325	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-114.9	148	173.1	-59.1	-92.8	0	0	0	110.2	Y52 L62 H63 L64 Y108 L109 A111	Y52-Y54 VanDerWaalsContact CB-CE2 3.43Å; Y52-Y54 HydrophobicContact CG-CE2 4.25Å; Y54-L62 VanDerWaalsContact CB-CD1 3.43Å; Y54-L62 HydrophobicContact CD1-CD1 4.5Å; Y54-L62 HydrophobicContact CD1-CD2 3.88Å; Y54-L62 HydrophobicContact CD1-CG 3.78Å; Y54-L62 HydrophobicContact CD2-CD2 4.48Å; Y54-L62 HydrophobicContact CE1-CD2 4.45Å; Y54-L62 HydrophobicContact CG-CD1 4.18Å; Y54-L62 HydrophobicContact CG-CD2 3.9Å; Y54-L62 HydrophobicContact CG-CG 3.9Å; Y54-H63 CarbonylContact C-O 3.57Å; Y54-H63 WeakPolarHBondContact CA-O 3.09Å; Y54-L64 HydrophobicContact CD1-CB 4Å; Y54-L64 HydrophobicContact CD1-CD1 4.04Å; Y54-L64 HydrophobicContact CE1-CB 3.81Å; Y54-L64 HydrophobicContact CE1-CD1 3.65Å; Y54-L64 HydrophobicContact CE1-CG 4.31Å; Y54-L64 HydrophobicContact CE2-CD1 4.31Å; Y54-Y108 CarbonylContact O-C 3.6Å; Y54-Y108 WeakPolarHBondContact O-CA 3.18Å; Y54-L109 PolarHBondContact N-O 3.37Å; Y54-L109 PolarHBondContact O-N 2.83Å; Y54-A111 HydrophobicContact CE2-CB 4.06Å
55	Q	96.2	Very high	95.9	Very high	18 Å²	18	57.4 Å²	57.4	8%	0.084	33%	0.325	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-113.6	135.5	170.3	-175	174.9	-30.1	0	0	108.8	D57 H63 I65 S106 Q107 Y108	Q55-D57 PolarHBondContact NE2-OD1 3.47Å; Q55-H63 PolarHBondContact N-O 3Å; Q55-H63 PolarHBondContact O-N 2.8Å; Q55-I65 HydrophobicContact CB-CD1 4.17Å; Q55-I65 HydrophobicContact CB-CG1 4.49Å; Q55-I65 HydrophobicContact CB-CG2 3.79Å; Q55-S106 WeakPolarHBondContact CG-OG 3.16Å; Q55-Q107 CarbonylContact C-O 3.56Å; Q55-Q107 WeakPolarHBondContact CA-O 3.41Å; Q55-Y108 HydrophobicContact CB-CD1 4.38Å; Q55-Y108 HydrophobicContact CB-CE1 4.21Å; Q55-Y108 HydrophobicContact CG-CD1 4.45Å; Q55-Y108 HydrophobicContact CG-CE1 4.01Å; Q55-Y108 PolarHBondContact OE1-OH 3.43Å
56	Q	95	Very high	96	Very high	59 Å²	59	53.9 Å²	53.9	28%	0.276	30%	0.302	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-134.5	108.1	176.7	-170.7	170.8	27.9	0	0	110.5	M60 L62 S106 Q107	Q56-M60 PolarHBondContact NE2-O 2.97Å; Q56-L62 HydrophobicContact CB-CD1 3.72Å; Q56-L62 HydrophobicContact CG-CD1 4.41Å; Q56-S106 PolarHBondContact N-OG 3.33Å; Q56-S106 PolarHBondContact O-OG 3.01Å; Q56-Q107 HydrophobicContact CB-CB 4.43Å; Q56-Q107 PolarHBondContact N-O 3.14Å; Q56-Q107 WeakPolarHBondContact O-CB 3.34Å; Q56-Q107 PolarHBondContact O-N 3.48Å
57	D	93.5	Very high	96.1	Very high	56 Å²	56	53.1 Å²	53.1	30%	0.299	30%	0.296	S	S	.	.			trans	-74.1	149	171.7	-67.1	-10.3	0	0	0	110	Q55 G59 M60 S106	Q55-D57 PolarHBondContact NE2-OD1 3.47Å; D57-G59 PolarHBondContact O-N 3.3Å; D57-G59 VanDerWaalsContact O-N 3.1Å; D57-M60 HydrophobicContact CB-CB 4.14Å; D57-M60 HydrophobicContact CB-CG 4.05Å; D57-M60 HydrophobicContact CB-SD 3.77Å; D57-M60 WeakPolarHBondContact O-CB 3.48Å; D57-M60 PolarHBondContact O-N 2.86Å; D57-S106 PolarHBondContact N-OG 3.34Å; D57-S106 WeakPolarHBondContact OD1-CB 3.5Å; D57-S106 PolarHBondContact OD1-OG 2.79Å
58	P	91.3	Very high	96.3	Very high	121 Å²	121	51.1 Å²	51.1	79%	0.786	28%	0.276	S	S	*	.	T	Hydrogen-bonded Turn	trans	-54	119	-176.6	-27.6	35.2	0	0	0	113.1	M60	P58-M60 VanDerWaalsContact C-N 3.28Å; P58-M60 PolarHBondContact O-N 2.89Å
59	G	92.4	Very high	96.3	Very high	91 Å²	91	55.8 Å²	55.8	94%	0.938	29%	0.293	S	S	*	.	T	Hydrogen-bonded Turn	trans	78.2	6	179.9	0	0	0	0	0	115.1	D57	D57-G59 PolarHBondContact O-N 3.3Å; D57-G59 VanDerWaalsContact O-N 3.1Å
60	M	93	Very high	96.3	Very high	106 Å²	106	52.5 Å²	52.5	52%	0.522	28%	0.278	S	S	.	.	S	Bend	trans	-103.2	169.1	177.1	-58.4	-168.3	70.5	0	0	111.7	Q56 D57 P58	Q56-M60 PolarHBondContact NE2-O 2.97Å; D57-M60 HydrophobicContact CB-CB 4.14Å; D57-M60 HydrophobicContact CB-CG 4.05Å; D57-M60 HydrophobicContact CB-SD 3.77Å; D57-M60 WeakPolarHBondContact O-CB 3.48Å; D57-M60 PolarHBondContact O-N 2.86Å; P58-M60 VanDerWaalsContact C-N 3.28Å; P58-M60 PolarHBondContact O-N 2.89Å
61	E	93.4	Very high	96.2	Very high	139 Å²	139	52.9 Å²	52.9	65%	0.65	29%	0.285	S	S	*	.	P	Polyproline II helix	trans	-68.7	165.5	174.6	70.6	-174.8	157.4	0	0	111.8	H63	E61-H63 VanDerWaalsContact CD-NE2 3.29Å; E61-H63 WeakPolarHBondContact CG-CE1 2.86Å; E61-H63 WeakPolarHBondContact CG-NE2 3.31Å; E61-H63 IonicContact OE1-CD2 2.86Å; E61-H63 IonicContact OE1-CE1 2.73Å; E61-H63 IonicContact OE1-NE2 2.8Å; E61-H63 PolarHBondContact OE1-NE2 3.49Å
62	L	94.5	Very high	96.2	Very high	80 Å²	80	59.8 Å²	59.8	42%	0.419	32%	0.322	S	S	.	.	P	Polyproline II helix	trans	-87.9	120.6	179.3	-172.2	68.3	0	0	0	109.7	Y54 Q56 L109	Y54-L62 VanDerWaalsContact CB-CD1 3.43Å; Y54-L62 HydrophobicContact CD1-CD1 4.5Å; Y54-L62 HydrophobicContact CD1-CD2 3.88Å; Y54-L62 HydrophobicContact CD1-CG 3.78Å; Y54-L62 HydrophobicContact CD2-CD2 4.48Å; Y54-L62 HydrophobicContact CE1-CD2 4.45Å; Y54-L62 HydrophobicContact CG-CD1 4.18Å; Y54-L62 HydrophobicContact CG-CD2 3.9Å; Y54-L62 HydrophobicContact CG-CG 3.9Å; Q56-L62 HydrophobicContact CB-CD1 3.72Å; Q56-L62 HydrophobicContact CG-CD1 4.41Å; L62-L109 HydrophobicContact CD1-CD1 3.81Å
63	H	96.3	Very high	96.1	Very high	50 Å²	50	59 Å²	59	23%	0.231	32%	0.323	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-108	131.5	179.5	-63.3	104.7	0	0	0	111.8	Y54 Q55 E61 I65 L79	Y54-H63 CarbonylContact C-O 3.57Å; Y54-H63 WeakPolarHBondContact CA-O 3.09Å; Q55-H63 PolarHBondContact N-O 3Å; Q55-H63 PolarHBondContact O-N 2.8Å; E61-H63 VanDerWaalsContact CD-NE2 3.29Å; E61-H63 WeakPolarHBondContact CG-CE1 2.86Å; E61-H63 WeakPolarHBondContact CG-NE2 3.31Å; E61-H63 IonicContact OE1-CD2 2.86Å; E61-H63 IonicContact OE1-CE1 2.73Å; E61-H63 IonicContact OE1-NE2 2.8Å; E61-H63 PolarHBondContact OE1-NE2 3.49Å; H63-I65 PolarHBondContact O-N 2.56Å; H63-L79 HydrophobicContact CB-CB 3.9Å; H63-L79 HydrophobicContact CB-CD2 3.73Å; H63-L79 HydrophobicContact CB-CG 4.46Å
64	L	97.6	Very high	96.1	Very high	27 Å²	27	62 Å²	62	14%	0.141	34%	0.341	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-71.7	122.9	169.9	-177	66.8	0	0	0	109.1	Y52 Y54 H66 Y67 G77 D78 L79	Y52-L64 HydrophobicContact CD1-CD1 3.9Å; Y52-L64 HydrophobicContact CG-CD1 4.46Å; Y54-L64 HydrophobicContact CD1-CB 4Å; Y54-L64 HydrophobicContact CD1-CD1 4.04Å; Y54-L64 HydrophobicContact CE1-CB 3.81Å; Y54-L64 HydrophobicContact CE1-CD1 3.65Å; Y54-L64 HydrophobicContact CE1-CG 4.31Å; Y54-L64 HydrophobicContact CE2-CD1 4.31Å; L64-H66 WeakPolarHBondContact CD1-O 3.35Å; L64-Y67 HydrophobicContact CD2-CD1 3.8Å; L64-Y67 HydrophobicContact CD2-CE1 4.37Å; L64-Y67 HydrophobicContact CD2-CG 4.42Å; L64-Y67 HydrophobicContact CG-CD1 4.41Å; L64-G77 CarbonylContact O-C 3.53Å; L64-G77 WeakPolarHBondContact O-CA 3.3Å; L64-D78 PolarHBondContact O-N 3.15Å; L64-D78 VanDerWaalsContact O-N 3.09Å; L64-L79 PolarHBondContact O-N 3.48Å
65	I	97.7	Very high	96.1	Very high	0 Å²	0	63 Å²	63	0%	0	35%	0.348	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-108.3	-34.2	179.9	54.2	164.5	0	0	0	112.7	W53 Q55 H63 G77 L79 L95 Y108	W53-I65 HydrophobicContact CB-CD1 4.23Å; W53-I65 HydrophobicContact CB-CG1 3.94Å; W53-I65 WeakPolarHBondContact O-CG1 3.45Å; W53-I65 PolarHBondContact O-N 2.9Å; Q55-I65 HydrophobicContact CB-CD1 4.17Å; Q55-I65 HydrophobicContact CB-CG1 4.49Å; Q55-I65 HydrophobicContact CB-CG2 3.79Å; H63-I65 PolarHBondContact O-N 2.56Å; I65-G77 PolarHBondContact O-N 2.87Å; I65-L79 HydrophobicContact CG2-CB 4.11Å; I65-L79 HydrophobicContact CG2-CD2 4.05Å; I65-L79 HydrophobicContact CG2-CG 4.3Å; I65-L95 HydrophobicContact CD1-CD1 3.5Å; I65-L95 VanDerWaalsContact CD1-CD1 3.5Å; I65-L95 HydrophobicContact CG1-CD1 4.45Å; I65-Y108 HydrophobicContact CD1-CD1 3.96Å; I65-Y108 HydrophobicContact CD1-CE1 3.88Å
66	H	98.4	Very high	96.1	Very high	10 Å²	10	69.8 Å²	69.8	5%	0.046	38%	0.377	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-149.9	150.2	176.8	-72	-72.7	0	0	0	110.7	W53 L64 E75 S83 V85 F93	W53-H66 HydrophobicContact CB-CB 4.35Å; W53-H66 PolarHBondContact N-O 3.31Å; W53-H66 PolarHBondContact O-N 2.79Å; L64-H66 WeakPolarHBondContact CD1-O 3.35Å; H66-E75 WeakPolarHBondContact CA-O 2.93Å; H66-E75 PolarHBondContact ND1-O 3.11Å; H66-S83 PolarHBondContact CD2-OG 2Å; H66-S83 VanDerWaalsContact CD2-OG 3.24Å; H66-S83 PolarHBondContact NE2-O 2.85Å; H66-S83 PolarHBondContact NE2-OG 2.82Å; H66-S83 VanDerWaalsContact NE2-OG 3.11Å; H66-V85 HydrophobicContact CB-CB 4.42Å; H66-V85 HydrophobicContact CB-CG1 3.66Å; H66-V85 HydrophobicContact CB-CG2 3.91Å; H66-F93 HydrophobicContact CB-CZ 4.39Å
67	Y	98.1	Very high	96.1	Very high	50 Å²	50	67.6 Å²	67.6	20%	0.196	37%	0.37	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-148.2	171.1	169.4	66.7	-81.2	0	0	0	111.1	M51 Y52 L64 Y69 T74 E75 K76	M51-Y67 CarbonylContact O-C 3.58Å; M51-Y67 WeakPolarHBondContact O-CA 3.39Å; M51-Y67 WeakPolarHBondContact O-CB 3.46Å; Y52-Y67 VanDerWaalsContact CD1-CB 3.48Å; Y52-Y67 HydrophobicContact CD1-CG 4.39Å; Y52-Y67 HydrophobicContact CE1-CG 4.45Å; L64-Y67 HydrophobicContact CD2-CD1 3.8Å; L64-Y67 HydrophobicContact CD2-CE1 4.37Å; L64-Y67 HydrophobicContact CD2-CG 4.42Å; L64-Y67 HydrophobicContact CG-CD1 4.41Å; Y67-Y69 HydrophobicContact CD2-CE2 4.4Å; Y67-Y69 HydrophobicContact CE2-CD2 4.14Å; Y67-Y69 HydrophobicContact CE2-CE1 4.3Å; Y67-Y69 AromaticContact CE2-CE2 3.53Å; Y67-Y69 HydrophobicContact CE2-CE2 3.53Å; Y67-Y69 AromaticContact CE2-CZ 3.61Å; Y67-T74 WeakPolarHBondContact O-CA 2.99Å; Y67-E75 HydrophobicContact CD1-CB 3.84Å; Y67-E75 HydrophobicContact CD2-CB 4.02Å; Y67-E75 HydrophobicContact CD2-CG 4.24Å; Y67-E75 HydrophobicContact CE1-CB 3.4Å; Y67-E75 HydrophobicContact CE1-CG 4.32Å; Y67-E75 HydrophobicContact CE2-CB 3.58Å; Y67-E75 HydrophobicContact CE2-CG 3.62Å; Y67-E75 HydrophobicContact CG-CB 4.13Å; Y67-E75 PolarHBondContact N-O 3.24Å; Y67-E75 VanDerWaalsContact N-O 3.15Å; Y67-E75 PolarHBondContact O-N 3.43Å; Y67-K76 WeakPolarHBondContact CE1-O 3.38Å
68	S	98.5	Very high	95.9	Very high	0 Å²	0	72.2 Å²	72.2	0%	0	40%	0.395	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-141.7	135.1	-178	154.9	0	0	0	0	108	K50 M51 G70 S73 R87	K50-S68 WeakPolarHBondContact CA-O 3.47Å; M51-S68 PolarHBondContact N-O 2.93Å; M51-S68 VanDerWaalsContact N-O 3.14Å; M51-S68 PolarHBondContact O-N 2.95Å; S68-G70 PolarHBondContact OG-N 3.1Å; S68-G70 VanDerWaalsContact OG-N 3.17Å; S68-G70 PolarHBondContact OG-O 2.79Å; S68-G70 VanDerWaalsContact OG-O 3.07Å; S68-S73 WeakPolarHBondContact CA-O 3.5Å; S68-S73 WeakPolarHBondContact CB-O 3.09Å; S68-S73 PolarHBondContact OG-O 3.03Å; S68-R87 VanDerWaalsContact OG-CG 3.25Å; S68-R87 WeakPolarHBondContact OG-CG 3.49Å; S68-R87 PolarHBondContact OG-NH1 3.05Å
69	Y	98	Very high	95.7	Very high	127 Å²	127	69.4 Å²	69.4	50%	0.498	37%	0.373	S	S	.	.	S	Bend	trans	-84.4	-11.8	170.4	-73.1	-65.7	0	0	0	113.8	D49 K50 Y67 S73 E75	D49-Y69 CarbonylContact O-C 3.57Å; K50-Y69 HydrophobicContact CD-CD1 3.93Å; K50-Y69 HydrophobicContact CD-CE1 4.25Å; K50-Y69 HydrophobicContact CG-CD1 4.31Å; Y67-Y69 HydrophobicContact CD2-CE2 4.4Å; Y67-Y69 HydrophobicContact CE2-CD2 4.14Å; Y67-Y69 HydrophobicContact CE2-CE1 4.3Å; Y67-Y69 AromaticContact CE2-CE2 3.53Å; Y67-Y69 HydrophobicContact CE2-CE2 3.53Å; Y67-Y69 AromaticContact CE2-CZ 3.61Å; Y69-S73 PolarHBondContact N-OG 2.96Å; Y69-E75 HydrophobicContact CD2-CG 4.34Å; Y69-E75 HydrophobicContact CE2-CG 4.31Å
70	G	97	Very high	95.3	Very high	11 Å²	11	70.2 Å²	70.2	11%	0.113	36%	0.364	C	S	.	.	S	Bend	trans	161.9	-174.5	-179.2	0	0	0	0	0	111.1	D49 S68 N72 S73 R87	D49-G70 WeakPolarHBondContact O-CA 3.37Å; D49-G70 PolarHBondContact O-N 3.46Å; S68-G70 PolarHBondContact OG-N 3.1Å; S68-G70 VanDerWaalsContact OG-N 3.17Å; S68-G70 PolarHBondContact OG-O 2.79Å; S68-G70 VanDerWaalsContact OG-O 3.07Å; G70-N72 PolarHBondContact O-N 2.74Å; G70-S73 WeakPolarHBondContact O-CB 3.15Å; G70-S73 PolarHBondContact O-N 3.22Å; G70-R87 WeakPolarHBondContact O-CG 3.47Å
71	V	97.8	Very high	95.2	Very high	63 Å²	63	66.3 Å²	66.3	38%	0.382	35%	0.348	S	S	.	.	T	Hydrogen-bonded Turn	trans	-53.3	134.3	178.3	176.8	0	0	0	0	110.7	S73 R87 I88 T90	V71-S73 PolarHBondContact O-N 3.27Å; V71-R87 CarbonylContact C-O 3.56Å; V71-R87 WeakPolarHBondContact CA-O 3.4Å; V71-I88 WeakPolarHBondContact CG1-O 3.15Å; V71-T90 WeakPolarHBondContact CG2-OG1 3.43Å
72	N	96.7	Very high	95.1	Very high	146 Å²	146	65.2 Å²	65.2	78%	0.781	34%	0.342	S	S	*	.	T	Hydrogen-bonded Turn	trans	64.5	15.4	-176.4	-54.1	-39.1	0	0	0	115.8	G70 R87	G70-N72 PolarHBondContact O-N 2.74Å; N72-R87 PolarHBondContact N-O 3.46Å
73	S	97.4	Very high	95.2	Very high	26 Å²	26	61.8 Å²	61.8	18%	0.182	33%	0.325	C	S	.	.			trans	-115.9	129.7	170.4	167.8	0	0	0	0	110.3	S68 Y69 G70 V71	S68-S73 WeakPolarHBondContact CA-O 3.5Å; S68-S73 WeakPolarHBondContact CB-O 3.09Å; S68-S73 PolarHBondContact OG-O 3.03Å; Y69-S73 PolarHBondContact N-OG 2.96Å; G70-S73 WeakPolarHBondContact O-CB 3.15Å; G70-S73 PolarHBondContact O-N 3.22Å; V71-S73 PolarHBondContact O-N 3.27Å
74	T	97.6	Very high	95.2	Very high	63 Å²	63	62.8 Å²	62.8	39%	0.387	34%	0.335	S	S	.	.			trans	-145.5	128	173.8	59.6	0	0	0	0	109.6	Y67 V85 R87 F93	Y67-T74 WeakPolarHBondContact O-CA 2.99Å; T74-V85 HydrophobicContact CG2-CG2 3.93Å; T74-R87 HydrophobicContact CG2-CB 4.31Å; T74-F93 HydrophobicContact CG2-CE2 4.15Å
75	E	97.3	Very high	95.3	Very high	81 Å²	81	62.8 Å²	62.8	38%	0.379	34%	0.336	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-121.7	157.3	-177.8	-56.2	-55.9	150.6	0	0	110.1	H66 Y67 Y69	H66-E75 WeakPolarHBondContact CA-O 2.93Å; H66-E75 PolarHBondContact ND1-O 3.11Å; Y67-E75 HydrophobicContact CD1-CB 3.84Å; Y67-E75 HydrophobicContact CD2-CB 4.02Å; Y67-E75 HydrophobicContact CD2-CG 4.24Å; Y67-E75 HydrophobicContact CE1-CB 3.4Å; Y67-E75 HydrophobicContact CE1-CG 4.32Å; Y67-E75 HydrophobicContact CE2-CB 3.58Å; Y67-E75 HydrophobicContact CE2-CG 3.62Å; Y67-E75 HydrophobicContact CG-CB 4.13Å; Y67-E75 PolarHBondContact N-O 3.24Å; Y67-E75 VanDerWaalsContact N-O 3.15Å; Y67-E75 PolarHBondContact O-N 3.43Å; Y69-E75 HydrophobicContact CD2-CG 4.34Å; Y69-E75 HydrophobicContact CE2-CG 4.31Å
76	K	96.7	Very high	95.3	Very high	160 Å²	160	65 Å²	65	70%	0.696	35%	0.351	S	S	*	.	E	Extended strand (participates in β ladder)	trans	-86.3	138.8	170.5	-66.1	-174	178.4	-175.8	0	109.2	Y67	Y67-K76 WeakPolarHBondContact CE1-O 3.38Å
77	G	94.2	Very high	95.2	Very high	13 Å²	13	64.7 Å²	64.7	13%	0.134	35%	0.349	C	S	.	.			trans	-76.4	-171.1	170.1	0	0	0	0	0	112.5	L64 I65 L79	L64-G77 CarbonylContact O-C 3.53Å; L64-G77 WeakPolarHBondContact O-CA 3.3Å; I65-G77 PolarHBondContact O-N 2.87Å; G77-L79 VanDerWaalsContact C-N 3.31Å; G77-L79 PolarHBondContact O-N 3.24Å
78	D	90.1	Very high	95.2	Very high	152 Å²	152	68.2 Å²	68.2	81%	0.813	37%	0.37	S	S	*	.	S	Bend	trans	-67.5	-34.1	-177.6	-55.1	-38.5	0	0	0	111.9	L64	L64-D78 PolarHBondContact O-N 3.15Å; L64-D78 VanDerWaalsContact O-N 3.09Å
79	L	86.5	Confident	95.2	Very high	63 Å²	63	76.2 Å²	76.2	33%	0.33	40%	0.401	S	S	.	.	S	Bend	trans	-93.3	122.8	176.5	-178.6	65.2	0	0	0	110.2	H63 L64 I65 G77 S81	H63-L79 HydrophobicContact CB-CB 3.9Å; H63-L79 HydrophobicContact CB-CD2 3.73Å; H63-L79 HydrophobicContact CB-CG 4.46Å; L64-L79 PolarHBondContact O-N 3.48Å; I65-L79 HydrophobicContact CG2-CB 4.11Å; I65-L79 HydrophobicContact CG2-CD2 4.05Å; I65-L79 HydrophobicContact CG2-CG 4.3Å; G77-L79 VanDerWaalsContact C-N 3.31Å; G77-L79 PolarHBondContact O-N 3.24Å; L79-S81 PolarHBondContact O-N 3.2Å
80	S	85.6	Confident	95.1	Very high	108 Å²	108	72 Å²	72	76%	0.755	39%	0.388	S	S	*	.			trans	-63.9	119.4	173.4	62	0	0	0	0	110.5
81	S	89.9	Confident	95.2	Very high	24 Å²	24	76.2 Å²	76.2	17%	0.168	41%	0.405	C	S	.	.			trans	-108.9	144.8	173	-174	0	0	0	0	111.1	L79 S83	L79-S81 PolarHBondContact O-N 3.2Å; S81-S83 PolarHBondContact O-N 2.97Å; S81-S83 WeakPolarHBondContact OG-CB 3.17Å; S81-S83 PolarHBondContact OG-N 3.46Å; S81-S83 VanDerWaalsContact OG-N 3.15Å; S81-S83 PolarHBondContact OG-OG 3.03Å
82	E	92.3	Very high	95.2	Very high	116 Å²	116	75.8 Å²	75.8	54%	0.542	40%	0.399	S	S	.	.	S	Bend	trans	-76.9	-4.9	168	-63.3	-168.9	152.5	0	0	112.1	R101 H104	E82-R101 IonicContact OE1-CZ 3.46Å; E82-R101 IonicContact OE1-NH1 3.86Å; E82-R101 PolarHBondContact OE1-NH1 2.88Å; E82-R101 IonicContact OE2-CZ 2.72Å; E82-R101 IonicContact OE2-NE 3.97Å; E82-R101 IonicContact OE2-NH1 3.86Å; E82-R101 PolarHBondContact OE2-NH1 2.88Å; E82-H104 IonicContact OE2-CE1 2.81Å; E82-H104 PolarHBondContact OE2-CE1 2.75Å; E82-H104 IonicContact OE2-NE2 3.52Å; E82-H104 PolarHBondContact OE2-NE2 3.34Å
83	S	95.6	Very high	95.3	Very high	7 Å²	7	68.9 Å²	68.9	5%	0.049	36%	0.362	C	S	.	.			trans	-73.1	161.1	175.7	74	0	0	0	0	112.3	H66 S81 L95 T96	H66-S83 PolarHBondContact CD2-OG 2Å; H66-S83 VanDerWaalsContact CD2-OG 3.24Å; H66-S83 PolarHBondContact NE2-O 2.85Å; H66-S83 PolarHBondContact NE2-OG 2.82Å; H66-S83 VanDerWaalsContact NE2-OG 3.11Å; S81-S83 PolarHBondContact O-N 2.97Å; S81-S83 WeakPolarHBondContact OG-CB 3.17Å; S81-S83 PolarHBondContact OG-N 3.46Å; S81-S83 VanDerWaalsContact OG-N 3.15Å; S81-S83 PolarHBondContact OG-OG 3.03Å; S83-L95 WeakPolarHBondContact OG-CD1 3.23Å; S83-T96 CarbonylContact C-O 3.59Å; S83-T96 WeakPolarHBondContact CA-O 3.2Å
84	T	97.1	Very high	95.3	Very high	71 Å²	71	68.3 Å²	68.3	44%	0.436	36%	0.357	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-122.8	148.1	174.5	56.9	0	0	0	0	108.9	L95 T96	T84-L95 CarbonylContact O-C 3.59Å; T84-L95 WeakPolarHBondContact O-CA 3.21Å; T84-T96 PolarHBondContact N-O 3.42Å; T84-T96 PolarHBondContact O-N 2.87Å; T84-T96 PolarHBondContact OG1-O 2.89Å
85	V	98.2	Very high	95.4	Very high	27 Å²	27	65.3 Å²	65.3	16%	0.164	34%	0.339	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-127.8	159.6	178.5	-68	0	0	0	0	110.2	H66 T74 F93 P94 L95	H66-V85 HydrophobicContact CB-CB 4.42Å; H66-V85 HydrophobicContact CB-CG1 3.66Å; H66-V85 HydrophobicContact CB-CG2 3.91Å; T74-V85 HydrophobicContact CG2-CG2 3.93Å; V85-F93 HydrophobicContact CB-CD2 4.46Å; V85-F93 HydrophobicContact CB-CE2 3.67Å; V85-F93 HydrophobicContact CB-CZ 3.91Å; V85-F93 HydrophobicContact CG1-CE2 4.32Å; V85-F93 HydrophobicContact CG1-CZ 4.15Å; V85-F93 HydrophobicContact CG2-CE2 3.86Å; V85-F93 HydrophobicContact CG2-CZ 3.91Å; V85-P94 WeakPolarHBondContact CA-O 3.38Å; V85-L95 HydrophobicContact CG1-CB 4.02Å; V85-L95 HydrophobicContact CG1-CD1 4.25Å; V85-L95 HydrophobicContact CG1-CG 4.13Å
86	S	97.7	Very high	95.4	Very high	46 Å²	46	62.4 Å²	62.4	32%	0.322	33%	0.327	S	S	.	.			trans	-142	142.5	170.7	67.2	0	0	0	0	110	F93 P94	S86-F93 WeakPolarHBondContact O-CD2 3.42Å; S86-P94 PolarHBondContact N-O 2.96Å; S86-P94 VanDerWaalsContact O-CD 3.31Å; S86-P94 WeakPolarHBondContact O-CD 3.46Å
87	R	97.5	Very high	95.4	Very high	4 Å²	4	55.1 Å²	55.1	2%	0.015	30%	0.295	C	S	.	.			trans	-119.6	74.8	173.8	-165.8	77.1	178.3	-88.1	-1.7	110.3	H48 D49 M51 S68 G70 V71 N72 T74 R89 T90 H92 F93	H48-R87 PolarHBondContact O-NH2 2.84Å; H48-R87 VanDerWaalsContact O-NH2 3.09Å; D49-R87 VanDerWaalsContact O-CZ 3.27Å; D49-R87 PolarHBondContact O-NH1 3.31Å; D49-R87 PolarHBondContact O-NH2 3.37Å; M51-R87 VanDerWaalsContact CG-NH2 3.33Å; M51-R87 PolarHBondContact SD-NH2 3.03Å; M51-R87 VanDerWaalsContact SD-NH2 3.37Å; S68-R87 VanDerWaalsContact OG-CG 3.25Å; S68-R87 WeakPolarHBondContact OG-CG 3.49Å; S68-R87 PolarHBondContact OG-NH1 3.05Å; G70-R87 WeakPolarHBondContact O-CG 3.47Å; V71-R87 CarbonylContact C-O 3.56Å; V71-R87 WeakPolarHBondContact CA-O 3.4Å; N72-R87 PolarHBondContact N-O 3.46Å; T74-R87 HydrophobicContact CG2-CB 4.31Å; R87-R89 PolarHBondContact NE-O 3.41Å; R87-R89 VanDerWaalsContact NE-O 3.17Å; R87-T90 PolarHBondContact NE-O 3.02Å; R87-T90 PolarHBondContact NH2-O 3.25Å; R87-H92 WeakPolarHBondContact CD-O 3.25Å; R87-F93 HydrophobicContact CB-CD2 4.03Å; R87-F93 HydrophobicContact CB-CE2 4.32Å; R87-F93 HydrophobicContact CG-CD2 4.42Å
88	I	97.8	Very high	95.5	Very high	124 Å²	124	59.5 Å²	59.5	64%	0.636	31%	0.313	S	S	*	.	S	Bend	trans	-78.4	-28.9	-178.7	-58.6	174.4	0	0	0	111.3	V71	V71-I88 WeakPolarHBondContact CG1-O 3.15Å
89	R	97.5	Very high	95.9	Very high	169 Å²	169	54.4 Å²	54.4	64%	0.638	29%	0.289	S	S	*	.	B	Isolated β-bridge	trans	-134	153	-179.2	-57.4	-175.4	-177.1	-157.1	0.2	110.4	R87 E91 H92	R87-R89 PolarHBondContact NE-O 3.41Å; R87-R89 VanDerWaalsContact NE-O 3.17Å; R89-E91 PolarHBondContact O-N 3.15Å; R89-H92 HydrophobicContact CB-CB 4.37Å; R89-H92 PolarHBondContact O-N 3.47Å; R89-H92 VanDerWaalsContact O-O 3.13Å
90	T	97.6	Very high	96.3	Very high	39 Å²	39	51.8 Å²	51.8	24%	0.239	28%	0.276	C	S	.	.	T	Hydrogen-bonded Turn	trans	-62.3	-34	179.5	-57.3	0	0	0	0	111.2	Q44 V71 R87 H92	Q44-T90 PolarHBondContact NE2-O 3.17Å; V71-T90 WeakPolarHBondContact CG2-OG1 3.43Å; R87-T90 PolarHBondContact NE-O 3.02Å; R87-T90 PolarHBondContact NH2-O 3.25Å; T90-H92 VanDerWaalsContact C-N 3.33Å; T90-H92 PolarHBondContact O-N 2.82Å
91	E	97.4	Very high	96.8	Very high	99 Å²	99	52.2 Å²	52.2	46%	0.463	26%	0.261	S	S	.	.	T	Hydrogen-bonded Turn	trans	-79.7	-18.1	-176.5	-54.3	75.9	-163.5	0	0	112.2	S43 Q44 R89	S43-E91 CarbonylContact C-O 3.59Å; S43-E91 WeakPolarHBondContact CA-O 3.39Å; Q44-E91 PolarHBondContact N-O 3.33Å; Q44-E91 WeakPolarHBondContact O-CB 3.41Å; R89-E91 PolarHBondContact O-N 3.15Å
92	H	98.3	Very high	97	Very high	54 Å²	54	55.7 Å²	55.7	25%	0.25	28%	0.283	C	S	.	.	B	Isolated β-bridge	trans	-130.3	124.7	-161.5	-166.4	-133.1	0	0	0	113.9	E41 C42 S43 R87 R89 T90	E41-H92 IonicContact OE2-CE1 3.4Å; E41-H92 PolarHBondContact OE2-CE1 3.07Å; E41-H92 IonicContact OE2-NE2 3.3Å; E41-H92 PolarHBondContact OE2-NE2 3.17Å; C42-H92 PolarHBondContact O-CD2 2.85Å; S43-H92 PolarHBondContact OG-CD2 3.46Å; S43-H92 VanDerWaalsContact OG-CD2 3.27Å; R87-H92 WeakPolarHBondContact CD-O 3.25Å; R89-H92 HydrophobicContact CB-CB 4.37Å; R89-H92 PolarHBondContact O-N 3.47Å; R89-H92 VanDerWaalsContact O-O 3.13Å; T90-H92 VanDerWaalsContact C-N 3.33Å; T90-H92 PolarHBondContact O-N 2.82Å
93	F	98.4	Very high	97	Very high	0 Å²	0	54.2 Å²	54.2	0%	0	29%	0.285	C	S	.	.			trans	-136.2	77	-179	-169.5	-138.1	0	0	0	111.7	C42 M51 W53 H66 T74 V85 S86 R87	C42-F93 PolarHBondContact O-N 2.88Å; M51-F93 HydrophobicContact CB-CB 3.94Å; M51-F93 HydrophobicContact CB-CD1 3.52Å; M51-F93 HydrophobicContact CB-CE1 4.25Å; M51-F93 HydrophobicContact CB-CG 3.93Å; M51-F93 HydrophobicContact CE-CB 3.88Å; M51-F93 HydrophobicContact CG-CB 4.41Å; M51-F93 WeakPolarHBondContact O-CE1 3.49Å; M51-F93 HydrophobicContact SD-CB 3.62Å; W53-F93 AromaticContact CD1-CD1 3.5Å; W53-F93 VanDerWaalsContact CD1-CD1 3.5Å; W53-F93 AromaticContact CD1-CE1 3.51Å; W53-F93 HydrophobicContact CG-CE1 4.47Å; W53-F93 AromaticContact NE1-CD1 3.76Å; W53-F93 PolarHBondContact NE1-O 2.83Å; H66-F93 HydrophobicContact CB-CZ 4.39Å; T74-F93 HydrophobicContact CG2-CE2 4.15Å; V85-F93 HydrophobicContact CB-CD2 4.46Å; V85-F93 HydrophobicContact CB-CE2 3.67Å; V85-F93 HydrophobicContact CB-CZ 3.91Å; V85-F93 HydrophobicContact CG1-CE2 4.32Å; V85-F93 HydrophobicContact CG1-CZ 4.15Å; V85-F93 HydrophobicContact CG2-CE2 3.86Å; V85-F93 HydrophobicContact CG2-CZ 3.91Å; S86-F93 WeakPolarHBondContact O-CD2 3.42Å; R87-F93 HydrophobicContact CB-CD2 4.03Å; R87-F93 HydrophobicContact CB-CE2 4.32Å; R87-F93 HydrophobicContact CG-CD2 4.42Å
94	P	98.5	Very high	96.9	Very high	14 Å²	14	55 Å²	55	9%	0.091	29%	0.288	C	S	.	.			trans	-74.2	147	-179.4	28.9	-36.5	0	0	0	112.7	T39 L40 E41 V85 S86	T39-P94 HydrophobicContact CG2-CB 3.87Å; L40-P94 WeakPolarHBondContact O-CA 3.48Å; E41-P94 WeakPolarHBondContact OE2-CB 3.41Å; V85-P94 WeakPolarHBondContact CA-O 3.38Å; S86-P94 PolarHBondContact N-O 2.96Å; S86-P94 VanDerWaalsContact O-CD 3.31Å; S86-P94 WeakPolarHBondContact O-CD 3.46Å
95	L	98.3	Very high	96.9	Very high	1 Å²	1	56.9 Å²	56.9	1%	0.005	30%	0.3	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-114.8	128.5	172.1	-179.7	153.3	0	0	0	110	T39 L40 W53 I65 S83 T84 V85 L97 Y108	T39-L95 CarbonylContact C-O 3.52Å; T39-L95 WeakPolarHBondContact CA-O 3.3Å; L40-L95 HydrophobicContact CD1-CD2 4.25Å; L40-L95 PolarHBondContact N-O 3.09Å; L40-L95 PolarHBondContact O-N 3.22Å; W53-L95 HydrophobicContact CB-CD1 3.83Å; W53-L95 HydrophobicContact CD2-CB 4Å; W53-L95 HydrophobicContact CD2-CD1 3.94Å; W53-L95 HydrophobicContact CE3-CD1 4.41Å; W53-L95 HydrophobicContact CG-CB 4.14Å; W53-L95 HydrophobicContact CG-CD1 3.67Å; W53-L95 HydrophobicContact CZ2-CB 4.07Å; I65-L95 HydrophobicContact CD1-CD1 3.5Å; I65-L95 VanDerWaalsContact CD1-CD1 3.5Å; I65-L95 HydrophobicContact CG1-CD1 4.45Å; S83-L95 WeakPolarHBondContact OG-CD1 3.23Å; T84-L95 CarbonylContact O-C 3.59Å; T84-L95 WeakPolarHBondContact O-CA 3.21Å; V85-L95 HydrophobicContact CG1-CB 4.02Å; V85-L95 HydrophobicContact CG1-CD1 4.25Å; V85-L95 HydrophobicContact CG1-CG 4.13Å; L95-L97 HydrophobicContact CD2-CG 4.3Å; L95-Y108 HydrophobicContact CD1-CD1 4.43Å
96	T	98.2	Very high	96.7	Very high	19 Å²	19	57 Å²	57	12%	0.117	30%	0.302	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-120.3	128.6	-176.4	-62.5	0	0	0	0	111.3	K37 I38 T39 S83 T84 E98	K37-T96 HydrophobicContact CD-CG2 4.49Å; K37-T96 VanDerWaalsContact CE-CG2 3.5Å; K37-T96 HydrophobicContact CG-CG2 4.25Å; I38-T96 CarbonylContact O-C 3.57Å; I38-T96 WeakPolarHBondContact O-CA 3.37Å; T39-T96 WeakPolarHBondContact CG2-OG1 3.47Å; T39-T96 PolarHBondContact OG1-OG1 3.11Å; S83-T96 CarbonylContact C-O 3.59Å; S83-T96 WeakPolarHBondContact CA-O 3.2Å; T84-T96 PolarHBondContact N-O 3.42Å; T84-T96 PolarHBondContact O-N 2.87Å; T84-T96 PolarHBondContact OG1-O 2.89Å; T96-E98 WeakPolarHBondContact CG2-OE1 3.3Å
97	L	97	Very high	96.6	Very high	7 Å²	7	59.9 Å²	59.9	4%	0.037	31%	0.31	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-102.5	112.7	164.5	-60.7	160.6	0	0	0	107.6	K37 I38 L95 S99 H104	K37-L97 WeakPolarHBondContact CA-O 3.33Å; I38-L97 HydrophobicContact CG2-CB 3.64Å; I38-L97 HydrophobicContact CG2-CD1 3.84Å; I38-L97 HydrophobicContact CG2-CG 4.24Å; I38-L97 PolarHBondContact N-O 2.69Å; I38-L97 PolarHBondContact O-N 3.1Å; L95-L97 HydrophobicContact CD2-CG 4.3Å; L97-S99 PolarHBondContact O-N 3.37Å; L97-H104 HydrophobicContact CD1-CB 3.85Å
98	E	96.9	Very high	96.6	Very high	106 Å²	106	61 Å²	61	50%	0.495	32%	0.315	S	S	.	.	S	Bend	trans	-63.8	-30.7	-177.9	-69.9	-59.3	145.9	0	0	112.7	K37 T96	K37-E98 WeakPolarHBondContact CA-O 3.36Å; K37-E98 WeakPolarHBondContact CD-OE2 3.32Å; K37-E98 WeakPolarHBondContact CE-OE2 3.15Å; K37-E98 IonicContact NZ-OE1 2.84Å; K37-E98 PolarHBondContact NZ-OE1 3.26Å; K37-E98 IonicContact NZ-OE2 2.92Å; K37-E98 PolarHBondContact NZ-OE2 3.07Å; T96-E98 WeakPolarHBondContact CG2-OE1 3.3Å
99	S	96.9	Very high	96.6	Very high	45 Å²	45	57.7 Å²	57.7	32%	0.315	30%	0.298	S	S	.	.	S	Bend	trans	-144.1	106.5	177.4	167.8	0	0	0	0	110.1	G35 L97	G35-S99 WeakPolarHBondContact CA-OG 3.44Å; L97-S99 PolarHBondContact O-N 3.37Å
100	A	96.3	Very high	96.6	Very high	8 Å²	8	50.3 Å²	50.3	7%	0.066	27%	0.272	C	S	.	.			trans	-56.6	137.9	175.1	0	0	0	0	0	111.4	I32 T34 G35 K36	I32-A100 HydrophobicContact CG2-CB 3.89Å; T34-A100 CarbonylContact C-O 3.4Å; T34-A100 WeakPolarHBondContact CA-O 3.19Å; T34-A100 WeakPolarHBondContact CG2-O 3.48Å; G35-A100 PolarHBondContact N-O 3.39Å; K36-A100 VanDerWaalsContact O-CB 3.3Å; K36-A100 WeakPolarHBondContact O-CB 3.41Å; K36-A100 PolarHBondContact O-N 3.09Å
101	R	95.8	Very high	96.6	Very high	117 Å²	117	50 Å²	50	44%	0.442	27%	0.273	S	S	.	.			trans	-137.4	154.9	179.2	-68.7	174.4	178.1	175.9	-2.8	108.5	E82 S103 H104	E82-R101 IonicContact OE1-CZ 3.46Å; E82-R101 IonicContact OE1-NH1 3.86Å; E82-R101 PolarHBondContact OE1-NH1 2.88Å; E82-R101 IonicContact OE2-CZ 2.72Å; E82-R101 IonicContact OE2-NE 3.97Å; E82-R101 IonicContact OE2-NH1 3.86Å; E82-R101 PolarHBondContact OE2-NH1 2.88Å; R101-S103 PolarHBondContact O-N 2.95Å; R101-S103 VanDerWaalsContact O-N 3.13Å; R101-H104 PolarHBondContact N-ND1 3.29Å; R101-H104 WeakPolarHBondContact O-CB 3.43Å; R101-H104 PolarHBondContact O-N 3.39Å
102	P	94.2	Very high	96.6	Very high	97 Å²	97	46.2 Å²	46.2	63%	0.63	26%	0.258	S	S	*	.	G	3₁₀ helix	trans	-53.4	-33.4	175.5	-28.7	36.3	0	0	0	113.8	H104 T105	P102-H104 PolarHBondContact O-N 2.94Å; P102-T105 VanDerWaalsContact O-CB 3.28Å; P102-T105 WeakPolarHBondContact O-CB 3.1Å; P102-T105 PolarHBondContact O-N 3.38Å; P102-T105 VanDerWaalsContact O-N 3.11Å; P102-T105 PolarHBondContact O-OG1 2.9Å
103	S	92	Very high	96.5	Very high	84 Å²	84	45.4 Å²	45.4	59%	0.587	26%	0.259	S	S	*	.	G	3₁₀ helix	trans	-66.4	-14.3	175.3	55.3	0	0	0	0	114.9	R101 T105	R101-S103 PolarHBondContact O-N 2.95Å; R101-S103 VanDerWaalsContact O-N 3.13Å; S103-T105 VanDerWaalsContact C-N 3.32Å
104	H	94.3	Very high	96.3	Very high	24 Å²	24	51.9 Å²	51.9	11%	0.111	29%	0.289	C	S	.	.	G	3₁₀ helix	trans	-90.6	5.2	173.8	-57.9	148.4	0	0	0	112.5	E82 L97 R101 P102 S106 Y108	E82-H104 IonicContact OE2-CE1 2.81Å; E82-H104 PolarHBondContact OE2-CE1 2.75Å; E82-H104 IonicContact OE2-NE2 3.52Å; E82-H104 PolarHBondContact OE2-NE2 3.34Å; L97-H104 HydrophobicContact CD1-CB 3.85Å; R101-H104 PolarHBondContact N-ND1 3.29Å; R101-H104 WeakPolarHBondContact O-CB 3.43Å; R101-H104 PolarHBondContact O-N 3.39Å; P102-H104 PolarHBondContact O-N 2.94Å; H104-S106 PolarHBondContact O-N 3.4Å; H104-S106 VanDerWaalsContact O-N 3.1Å; H104-Y108 WeakPolarHBondContact O-CE2 3.31Å; H104-Y108 PolarHBondContact O-OH 2.81Å
105	T	95.1	Very high	96.2	Very high	111 Å²	111	53.8 Å²	53.8	68%	0.681	30%	0.299	S	S	*	.			trans	-75.5	100.9	177.3	-52.2	0	0	0	0	109	P102 S103	P102-T105 VanDerWaalsContact O-CB 3.28Å; P102-T105 WeakPolarHBondContact O-CB 3.1Å; P102-T105 PolarHBondContact O-N 3.38Å; P102-T105 VanDerWaalsContact O-N 3.11Å; P102-T105 PolarHBondContact O-OG1 2.9Å; S103-T105 VanDerWaalsContact C-N 3.32Å
106	S	95.2	Very high	96	Very high	30 Å²	30	56.6 Å²	56.6	21%	0.21	31%	0.314	C	S	.	.	S	Bend	trans	-157.1	170.3	-175.4	-163.5	0	0	0	0	111.1	Q55 Q56 D57 H104	Q55-S106 WeakPolarHBondContact CG-OG 3.16Å; Q56-S106 PolarHBondContact N-OG 3.33Å; Q56-S106 PolarHBondContact O-OG 3.01Å; D57-S106 PolarHBondContact N-OG 3.34Å; D57-S106 WeakPolarHBondContact OD1-CB 3.5Å; D57-S106 PolarHBondContact OD1-OG 2.79Å; H104-S106 PolarHBondContact O-N 3.4Å; H104-S106 VanDerWaalsContact O-N 3.1Å
107	Q	95.9	Very high	95.9	Very high	105 Å²	105	58.7 Å²	58.7	49%	0.491	33%	0.325	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-87.3	126.8	164.8	-177.5	171.8	86.8	0	0	109.2	Q55 Q56 L109	Q55-Q107 CarbonylContact C-O 3.56Å; Q55-Q107 WeakPolarHBondContact CA-O 3.41Å; Q56-Q107 HydrophobicContact CB-CB 4.43Å; Q56-Q107 PolarHBondContact N-O 3.14Å; Q56-Q107 WeakPolarHBondContact O-CB 3.34Å; Q56-Q107 PolarHBondContact O-N 3.48Å; Q107-L109 HydrophobicContact CG-CD2 3.95Å; Q107-L109 HydrophobicContact CG-CG 4.08Å
108	Y	96.9	Very high	95.9	Very high	28 Å²	28	61.7 Å²	61.7	11%	0.11	34%	0.342	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-107.3	120.2	175.7	-67.9	-91.1	0	0	0	109.5	Q25 L40 Y54 Q55 I65 L95 H104	Q25-Y108 PolarHBondContact NE2-O 3.45Å; L40-Y108 HydrophobicContact CD1-CD1 4.16Å; L40-Y108 HydrophobicContact CD1-CD2 3.7Å; L40-Y108 HydrophobicContact CD1-CE2 4.47Å; L40-Y108 HydrophobicContact CD1-CG 3.52Å; Y54-Y108 CarbonylContact O-C 3.6Å; Y54-Y108 WeakPolarHBondContact O-CA 3.18Å; Q55-Y108 HydrophobicContact CB-CD1 4.38Å; Q55-Y108 HydrophobicContact CB-CE1 4.21Å; Q55-Y108 HydrophobicContact CG-CD1 4.45Å; Q55-Y108 HydrophobicContact CG-CE1 4.01Å; Q55-Y108 PolarHBondContact OE1-OH 3.43Å; I65-Y108 HydrophobicContact CD1-CD1 3.96Å; I65-Y108 HydrophobicContact CD1-CE1 3.88Å; L95-Y108 HydrophobicContact CD1-CD1 4.43Å; H104-Y108 WeakPolarHBondContact O-CE2 3.31Å; H104-Y108 PolarHBondContact O-OH 2.81Å
109	L	96.9	Very high	95.8	Very high	55 Å²	55	58.9 Å²	58.9	29%	0.288	33%	0.333	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-113.1	134.3	-177.3	-63.4	176.3	0	0	0	110.2	Y54 L62 Q107	Y54-L109 PolarHBondContact N-O 3.37Å; Y54-L109 PolarHBondContact O-N 2.83Å; L62-L109 HydrophobicContact CD1-CD1 3.81Å; Q107-L109 HydrophobicContact CG-CD2 3.95Å; Q107-L109 HydrophobicContact CG-CG 4.08Å
110	C	97.7	Very high	95.7	Very high	14 Å²	14	59.9 Å²	59.9	10%	0.095	33%	0.334	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-109.4	140.1	176.9	-173.8	0	0	0	0	111.1	Q25 C42 Y52 W53	Q25-C110 HydrophobicContact CG-CB 3.78Å; C42-C110 HydrophobicContact CB-CB 3.58Å; C42-C110 WeakPolarHBondContact CB-SG 3.43Å; C42-C110 WeakPolarHBondContact SG-CB 3.37Å; C42-C110 CovalentContact SG-SG 2Å; C42-C110 PolarHBondContact SG-SG 3.31Å; Y52-C110 VanDerWaalsContact O-CA 3.3Å; Y52-C110 WeakPolarHBondContact O-CA 3.26Å; W53-C110 HydrophobicContact CD2-CB 4.3Å; W53-C110 HydrophobicContact CE3-CB 4.12Å; W53-C110 HydrophobicContact CH2-CB 4.1Å; W53-C110 HydrophobicContact CZ2-CB 4.26Å; W53-C110 HydrophobicContact CZ3-CB 4.02Å
111	A	97.8	Very high	95.7	Very high	31 Å²	31	63.6 Å²	63.6	26%	0.256	35%	0.353	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-136.8	166.8	175.5	0	0	0	0	0	111.2	M51 Y52 Y54	M51-A111 CarbonylContact C-O 3.57Å; M51-A111 VanDerWaalsContact CA-O 3.3Å; M51-A111 WeakPolarHBondContact CA-O 3.41Å; Y52-A111 HydrophobicContact CD2-CB 4.4Å; Y52-A111 PolarHBondContact N-O 3.46Å; Y52-A111 PolarHBondContact O-N 3.27Å; Y54-A111 HydrophobicContact CE2-CB 4.06Å
112	S	97.8	Very high	95.7	Very high	20 Å²	20	59.5 Å²	59.5	14%	0.14	35%	0.346	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-144	156.3	175.1	64.8	0	0	0	0	111.7	I23 M46 H48 K50	I23-S112 WeakPolarHBondContact CD1-OG 3.44Å; M46-S112 WeakPolarHBondContact CE-OG 3.4Å; H48-S112 VanDerWaalsContact ND1-C 3.32Å; H48-S112 PolarHBondContact ND1-O 3.3Å; H48-S112 PolarHBondContact ND1-OG 3.4Å; K50-S112 CarbonylContact O-C 3.56Å; K50-S112 WeakPolarHBondContact O-CA 3.33Å; K50-S112 VanDerWaalsContact O-CB 3.32Å; K50-S112 WeakPolarHBondContact O-CB 3.3Å
113	S	97.1	Very high	95.8	Very high	38 Å²	38	56.3 Å²	56.3	27%	0.266	32%	0.322	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-150.4	158.8	171.8	78.3	0	0	0	0	110.9	H48 D49 K50 Y52	H48-S113 VanDerWaalsContact CB-C 3.46Å; H48-S113 VanDerWaalsContact CB-O 3.31Å; H48-S113 WeakPolarHBondContact CB-O 3.49Å; H48-S113 WeakPolarHBondContact ND1-CA 3.45Å; H48-S113 PolarHBondContact ND1-N 2.73Å; D49-S113 PolarHBondContact N-O 2.85Å; K50-S113 WeakPolarHBondContact CA-O 3.34Å; K50-S113 WeakPolarHBondContact CB-O 3.09Å; K50-S113 PolarHBondContact N-O 2.86Å; K50-S113 PolarHBondContact O-N 2.92Å; Y52-S113 PolarHBondContact OH-OG 2.76Å
114	E	92.9	Very high	96.1	Very high	136 Å²	136	53.8 Å²	53.8	64%	0.636	30%	0.298	S	S	*	.			trans	-51.1	0	158.4	-53.2	-66.6	171.8	0	0	110.9	H48 K50	H48-E114 VanDerWaalsContact CD2-CD 3.5Å; H48-E114 PolarHBondContact CD2-N 3.3Å; H48-E114 IonicContact CD2-OE1 3.31Å; H48-E114 PolarHBondContact CD2-OE1 2.74Å; H48-E114 VanDerWaalsContact CD2-OE1 3.31Å; H48-E114 IonicContact NE2-OE1 3.67Å; K50-E114 PolarHBondContact NZ-O 3.13Å; K50-E114 PolarHBondContact NZ-OXT 2.62Å

Retrieved 114 of 114 residues in 98.2 ms (Link to these results)

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