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Acireductone dioxygenase

Catalyzes 2 different reactions between oxygen and the acireductone 1,2-dihydroxy-3-keto-5-methylthiopentene (DHK-MTPene) depending upon the metal bound in the active site. Fe-containing acireductone dioxygenase (Fe-ARD) produces formate and 2-keto-4-methylthiobutyrate (KMTB), the alpha-ketoacid precursor of methionine in the methionine recycle pathway. Ni-containing acireductone dioxygenase (Ni-ARD) produces methylthiopropionate, carbon monoxide and formate, and does not lie on the methionine recycle pathway. Also down-regulates cell migration mediated by MMP14.

AlphaFold DB , UniProt , Accession A0A096NIP0, Species PAPAN (Papio anubis, Olive baboon), Gene ADI1, Length 179 aa.

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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	75.1	Confident	92.2	Very high	208 Å²	208	71.4 Å²	71.4	100%	1.025	39%	0.393	S	S	*	.				0	133.5	0	-169.1	179.7	-70.7	0	0	106
2	V	92.9	Very high	92.1	Very high	18 Å²	18	69.8 Å²	69.8	11%	0.109	39%	0.391	C	S	.	.			trans	-56.8	143.2	-179.9	65.7	0	0	0	0	110.7	L28 Y38 I117 F118 M119	V2-L28 HydrophobicContact CG1-CD1 4.35Å; V2-L28 HydrophobicContact CG1-CD2 3.4Å; V2-L28 VanDerWaalsContact CG1-CD2 3.4Å; V2-L28 HydrophobicContact CG1-CG 3.99Å; V2-Y38 HydrophobicContact CB-CD2 4.1Å; V2-Y38 HydrophobicContact CB-CE1 4.33Å; V2-Y38 HydrophobicContact CB-CE2 3.53Å; V2-Y38 HydrophobicContact CG1-CD1 4.11Å; V2-Y38 HydrophobicContact CG1-CD2 3.89Å; V2-Y38 HydrophobicContact CG1-CE1 3.99Å; V2-Y38 HydrophobicContact CG1-CE2 3.75Å; V2-Y38 HydrophobicContact CG1-CG 4.05Å; V2-Y38 HydrophobicContact CG2-CD2 4.32Å; V2-Y38 HydrophobicContact CG2-CE2 3.94Å; V2-I117 HydrophobicContact CG2-CG2 4.08Å; V2-F118 VanDerWaalsContact CG2-O 3.28Å; V2-F118 WeakPolarHBondContact CG2-O 3.44Å; V2-M119 HydrophobicContact CG2-SD 4.12Å
3	Q	98	Very high	92.3	Very high	100 Å²	100	69.9 Å²	69.9	47%	0.467	39%	0.39	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-105.8	132.6	178.9	-61.6	-168.3	22.5	0	0	110.1	W5 F118	Q3-W5 HydrophobicContact CB-CE3 4.22Å; Q3-W5 HydrophobicContact CB-CZ3 3.8Å; Q3-F118 PolarHBondContact O-N 3.22Å
4	A	98.7	Very high	92.5	Very high	5 Å²	5	67.8 Å²	67.8	4%	0.041	38%	0.381	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-136.6	150.3	170.1	0	0	0	0	0	110.5	V26 L31 I115 R116 I117	A4-V26 HydrophobicContact CB-CB 4Å; A4-V26 HydrophobicContact CB-CG1 4.38Å; A4-V26 PolarHBondContact O-N 3.17Å; A4-L31 HydrophobicContact CB-CD1 4.06Å; A4-I115 HydrophobicContact CB-CG2 4.23Å; A4-R116 CarbonylContact C-O 3.6Å; A4-R116 WeakPolarHBondContact CA-O 3.2Å; A4-R116 WeakPolarHBondContact CB-O 3.44Å; A4-I117 HydrophobicContact CB-CB 4.43Å; A4-I117 HydrophobicContact CB-CG1 4.1Å; A4-I117 HydrophobicContact CB-CG2 4.44Å
5	W	98.7	Very high	92.8	Very high	3 Å²	3	67.5 Å²	67.5	1%	0.011	37%	0.371	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-154.2	155	-177.5	56.2	95.6	0	0	0	111.4	Q3 P17 R19 R24 Y104 I115 R116 F118	Q3-W5 HydrophobicContact CB-CE3 4.22Å; Q3-W5 HydrophobicContact CB-CZ3 3.8Å; W5-P17 HydrophobicContact CZ2-CB 4.14Å; W5-P17 WeakPolarHBondContact CZ2-O 3.42Å; W5-P17 PolarHBondContact NE1-O 3.18Å; W5-R19 HydrophobicContact CD2-CG 4.1Å; W5-R19 HydrophobicContact CG-CG 3.98Å; W5-R19 HydrophobicContact CZ2-CG 4.35Å; W5-R24 WeakPolarHBondContact CA-O 3.44Å; W5-Y104 HydrophobicContact CH2-CD1 4.4Å; W5-Y104 AromaticContact CH2-CE1 3.74Å; W5-Y104 HydrophobicContact CH2-CE1 3.74Å; W5-Y104 HydrophobicContact CZ2-CD1 4.47Å; W5-Y104 AromaticContact CZ2-CE1 3.88Å; W5-Y104 HydrophobicContact CZ2-CE1 3.88Å; W5-I115 CarbonylContact O-C 3.12Å; W5-I115 WeakPolarHBondContact O-CA 2.89Å; W5-R116 HydrophobicContact CD2-CB 4.41Å; W5-R116 HydrophobicContact CD2-CG 4.46Å; W5-R116 HydrophobicContact CH2-CG 4.33Å; W5-R116 HydrophobicContact CZ2-CB 4.43Å; W5-R116 HydrophobicContact CZ2-CG 3.7Å; W5-R116 PolarHBondContact N-O 2.95Å; W5-R116 PolarHBondContact O-N 2.93Å; W5-F118 HydrophobicContact CH2-CB 3.6Å; W5-F118 HydrophobicContact CH2-CG 4.27Å; W5-F118 HydrophobicContact CZ3-CB 3.63Å
6	Y	98.6	Very high	93.1	Very high	24 Å²	24	67.9 Å²	67.9	9%	0.094	37%	0.37	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-65.8	143.9	165	-79.8	-77.8	0	0	0	110.5	P20 R24 V26 Q30 D109 K113 I115	Y6-P20 WeakPolarHBondContact O-CD 3.42Å; Y6-P20 WeakPolarHBondContact O-CG 3.45Å; Y6-R24 HydrophobicContact CD2-CB 4.09Å; Y6-R24 HydrophobicContact CG-CB 4.46Å; Y6-R24 PolarHBondContact N-O 2.89Å; Y6-V26 HydrophobicContact CD2-CG2 3.75Å; Y6-V26 HydrophobicContact CE2-CG2 3.73Å; Y6-Q30 PolarHBondContact OH-NE2 3.3Å; Y6-Q30 VanDerWaalsContact OH-NE2 3.12Å; Y6-D109 HydrophobicContact CE1-CB 4.47Å; Y6-D109 WeakPolarHBondContact CE1-OD2 3.4Å; Y6-D109 VanDerWaalsContact CZ-OD2 3.28Å; Y6-D109 PolarHBondContact OH-OD2 3.33Å; Y6-K113 HydrophobicContact CD1-CB 4.26Å; Y6-K113 HydrophobicContact CE1-CB 4.01Å; Y6-I115 HydrophobicContact CD1-CG1 3.94Å; Y6-I115 HydrophobicContact CE1-CD1 4.15Å; Y6-I115 HydrophobicContact CE1-CG1 3.7Å; Y6-I115 HydrophobicContact CG-CG1 4.49Å
7	M	98.1	Very high	93.4	Very high	24 Å²	24	66.8 Å²	66.8	12%	0.118	37%	0.367	C	S	.	.	P	Polyproline II helix	trans	-84.7	155.2	178.8	-62.2	-177.7	68.7	0	0	112.9	H18 D106 W114 R116	M7-H18 VanDerWaalsContact CA-O 3.3Å; M7-H18 WeakPolarHBondContact CA-O 3.49Å; M7-H18 HydrophobicContact CE-CB 3.65Å; M7-D106 HydrophobicContact SD-CB 4.32Å; M7-W114 HydrophobicContact CB-CB 4.23Å; M7-W114 HydrophobicContact CG-CB 4.08Å; M7-W114 PolarHBondContact N-O 3.4Å; M7-W114 VanDerWaalsContact N-O 3.15Å; M7-W114 HydrophobicContact SD-CB 3.73Å; M7-W114 HydrophobicContact SD-CG 4.32Å; M7-R116 VanDerWaalsContact CE-CZ 3.47Å; M7-R116 HydrophobicContact CG-CB 3.71Å; M7-R116 HydrophobicContact SD-CB 4.06Å
8	D	94.3	Very high	93.6	Very high	48 Å²	48	63.9 Å²	63.9	26%	0.257	35%	0.35	S	S	.	.	P	Polyproline II helix	trans	-74.6	170.4	159	66.3	48.3	0	0	0	112.1	A10 H18 P20	D8-A10 VanDerWaalsContact OD1-CB 3.29Å; D8-A10 WeakPolarHBondContact OD1-CB 3.37Å; D8-A10 PolarHBondContact OD1-N 3.21Å; D8-H18 PolarHBondContact N-O 3.14Å; D8-H18 VanDerWaalsContact N-O 3.09Å; D8-H18 IonicContact OD1-CE1 3.39Å; D8-H18 IonicContact OD1-CG 2.67Å; D8-H18 IonicContact OD1-ND1 3.05Å; D8-H18 PolarHBondContact OD1-ND1 3.34Å; D8-H18 WeakPolarHBondContact OD2-CA 3.36Å; D8-H18 IonicContact OD2-ND1 2.94Å; D8-P20 HydrophobicContact CB-CB 4.48Å
9	D	89.1	Confident	93.8	Very high	167 Å²	167	64.8 Å²	64.8	89%	0.893	35%	0.348	S	S	*	.			trans	-100.2	17.8	178.2	-63.3	-45.3	0	0	0	112.5
10	A	88.6	Confident	93.9	Very high	47 Å²	47	62.6 Å²	62.6	39%	0.388	34%	0.337	S	S	.	.			trans	-70.7	129.9	-175.3	0	0	0	0	0	111	D8 S12 H18	D8-A10 VanDerWaalsContact OD1-CB 3.29Å; D8-A10 WeakPolarHBondContact OD1-CB 3.37Å; D8-A10 PolarHBondContact OD1-N 3.21Å; A10-S12 PolarHBondContact O-N 3.34Å; A10-H18 PolarHBondContact O-CE1 2.95Å
11	P	82.7	Confident	93.9	Very high	141 Å²	141	67.4 Å²	67.4	92%	0.916	36%	0.363	S	S	*	.			trans	-80.9	64.3	176.6	34.3	-35.4	0	0	0	110.4
12	S	90.9	Very high	94.9	Very high	53 Å²	53	62.3 Å²	62.3	37%	0.371	35%	0.345	S	S	.	.	S	Bend	trans	-115	-172.3	179.2	63.2	0	0	0	0	112.1	A10 Q16 H18	A10-S12 PolarHBondContact O-N 3.34Å; S12-Q16 PolarHBondContact OG-OE1 3.36Å; S12-H18 PolarHBondContact OG-CE1 2.82Å
13	D	94.2	Very high	95.1	Very high	71 Å²	71	66.2 Å²	66.2	38%	0.38	37%	0.365	S	S	.	.			trans	-59	118.6	-178.2	180	-10.3	0	0	0	110.5	R15 Q16 H18	D13-R15 PolarHBondContact O-N 3.12Å; D13-R15 WeakPolarHBondContact OD1-CB 3.46Å; D13-R15 WeakPolarHBondContact OD1-CG 3.07Å; D13-R15 PolarHBondContact OD1-N 2.93Å; D13-Q16 HydrophobicContact CB-CG 4.11Å; D13-Q16 WeakPolarHBondContact O-CB 3.43Å; D13-Q16 PolarHBondContact O-N 3.02Å; D13-H18 PolarHBondContact O-NE2 3.22Å
14	P	95.3	Very high	95.1	Very high	40 Å²	40	66.5 Å²	66.5	26%	0.26	36%	0.362	S	S	.	.	T	Hydrogen-bonded Turn	trans	-59.6	-16.6	-175.6	26.4	-37.7	0	0	0	114.4	Q16 Y85 R116	P14-Q16 VanDerWaalsContact C-N 3.35Å; P14-Y85 HydrophobicContact CB-CD1 4.39Å; P14-Y85 HydrophobicContact CB-CE1 3.58Å; P14-Y85 HydrophobicContact CB-CE2 3.78Å; P14-Y85 WeakPolarHBondContact CB-OH 3.39Å; P14-Y85 HydrophobicContact CG-CE1 4.15Å; P14-R116 PolarHBondContact O-NH1 3.05Å; P14-R116 PolarHBondContact O-NH2 2.98Å; P14-R116 VanDerWaalsContact O-NH2 3.07Å
15	R	96.6	Very high	95.1	Very high	64 Å²	64	71 Å²	71	24%	0.242	39%	0.391	C	S	.	.	T	Hydrogen-bonded Turn	trans	-79.6	-13.1	177.7	-55.4	-176.6	-175.7	160	8.4	113.4	D13 Y104 V137 E139 N141	D13-R15 PolarHBondContact O-N 3.12Å; D13-R15 WeakPolarHBondContact OD1-CB 3.46Å; D13-R15 WeakPolarHBondContact OD1-CG 3.07Å; D13-R15 PolarHBondContact OD1-N 2.93Å; R15-Y104 WeakPolarHBondContact O-CE2 3.38Å; R15-V137 WeakPolarHBondContact CG-O 3.39Å; R15-E139 HydrophobicContact CB-CG 4.31Å; R15-E139 WeakPolarHBondContact O-CG 3.48Å; R15-E139 PolarHBondContact O-N 3.41Å; R15-N141 VanDerWaalsContact CD-OD1 3.28Å; R15-N141 WeakPolarHBondContact CD-OD1 3.1Å; R15-N141 VanDerWaalsContact CZ-OD1 3.29Å; R15-N141 PolarHBondContact NE-OD1 3.29Å; R15-N141 PolarHBondContact NH1-OD1 2.65Å
16	Q	97.8	Very high	95	Very high	73 Å²	73	71.3 Å²	71.3	34%	0.341	39%	0.393	S	S	.	.	S	Bend	trans	-72.2	160.1	175.7	-71.1	179.4	-13.3	0	0	111.2	S12 D13 P14 H18 R116	S12-Q16 PolarHBondContact OG-OE1 3.36Å; D13-Q16 HydrophobicContact CB-CG 4.11Å; D13-Q16 WeakPolarHBondContact O-CB 3.43Å; D13-Q16 PolarHBondContact O-N 3.02Å; P14-Q16 VanDerWaalsContact C-N 3.35Å; Q16-H18 VanDerWaalsContact C-N 3.27Å; Q16-H18 PolarHBondContact O-CD2 3.35Å; Q16-H18 VanDerWaalsContact O-CD2 3.23Å; Q16-H18 PolarHBondContact O-N 3.02Å; Q16-R116 PolarHBondContact O-NH1 2.94Å
17	P	97.7	Very high	95	Very high	49 Å²	49	72.2 Å²	72.2	32%	0.318	41%	0.41	S	S	.	.			trans	-60	-29.4	-179.3	-27.8	36.4	0	0	0	115.3	W5 R19 R116	W5-P17 HydrophobicContact CZ2-CB 4.14Å; W5-P17 WeakPolarHBondContact CZ2-O 3.42Å; W5-P17 PolarHBondContact NE1-O 3.18Å; P17-R19 VanDerWaalsContact C-N 3.32Å; P17-R19 HydrophobicContact CB-CG 4.31Å; P17-R19 PolarHBondContact O-N 3.46Å; P17-R116 WeakPolarHBondContact O-CD 3.48Å
18	H	97.9	Very high	95	Very high	15 Å²	15	73.9 Å²	73.9	7%	0.069	42%	0.419	C	S	.	.			trans	50.7	47.4	-177	-74.3	-83.3	0	0	0	113.7	M7 D8 A10 S12 D13 Q16	M7-H18 VanDerWaalsContact CA-O 3.3Å; M7-H18 WeakPolarHBondContact CA-O 3.49Å; M7-H18 HydrophobicContact CE-CB 3.65Å; D8-H18 PolarHBondContact N-O 3.14Å; D8-H18 VanDerWaalsContact N-O 3.09Å; D8-H18 IonicContact OD1-CE1 3.39Å; D8-H18 IonicContact OD1-CG 2.67Å; D8-H18 IonicContact OD1-ND1 3.05Å; D8-H18 PolarHBondContact OD1-ND1 3.34Å; D8-H18 WeakPolarHBondContact OD2-CA 3.36Å; D8-H18 IonicContact OD2-ND1 2.94Å; A10-H18 PolarHBondContact O-CE1 2.95Å; S12-H18 PolarHBondContact OG-CE1 2.82Å; D13-H18 PolarHBondContact O-NE2 3.22Å; Q16-H18 VanDerWaalsContact C-N 3.27Å; Q16-H18 PolarHBondContact O-CD2 3.35Å; Q16-H18 VanDerWaalsContact O-CD2 3.23Å; Q16-H18 PolarHBondContact O-N 3.02Å
19	R	97	Very high	95.1	Very high	81 Å²	81	76.6 Å²	76.6	31%	0.306	43%	0.43	S	S	.	.			trans	-84.8	129.5	176.1	-74.7	178.8	-179.6	-102.8	1.3	109.7	W5 P17 D23	W5-R19 HydrophobicContact CD2-CG 4.1Å; W5-R19 HydrophobicContact CG-CG 3.98Å; W5-R19 HydrophobicContact CZ2-CG 4.35Å; P17-R19 VanDerWaalsContact C-N 3.32Å; P17-R19 HydrophobicContact CB-CG 4.31Å; P17-R19 PolarHBondContact O-N 3.46Å; R19-D23 IonicContact NH1-OD1 3.27Å
20	P	95.9	Very high	95.5	Very high	21 Å²	21	72.1 Å²	72.1	14%	0.136	40%	0.404	C	S	.	.			trans	-69.1	155.3	174.9	30	-35.8	0	0	0	110.5	Y6 D8 P22 D23 R24	Y6-P20 WeakPolarHBondContact O-CD 3.42Å; Y6-P20 WeakPolarHBondContact O-CG 3.45Å; D8-P20 HydrophobicContact CB-CB 4.48Å; P20-P22 CarbonylContact C-O 3.47Å; P20-P22 CarbonylContact O-C 3.56Å; P20-D23 WeakPolarHBondContact O-CA 3.5Å; P20-D23 PolarHBondContact O-N 3.44Å; P20-R24 HydrophobicContact CG-CB 4.02Å; P20-R24 HydrophobicContact CG-CG 4.2Å
21	D	94.3	Very high	96	Very high	164 Å²	164	70.1 Å²	70.1	88%	0.877	39%	0.387	S	S	*	.	S	Bend	trans	-113.5	112.5	168.4	-174.5	11.9	0	0	0	108.7
22	P	96	Very high	96.7	Very high	100 Å²	100	69.7 Å²	69.7	65%	0.649	37%	0.367	S	S	*	.	S	Bend	cis	-75.8	156.8	4.6	32.2	-36.5	0	0	0	113.9	P20	P20-P22 CarbonylContact C-O 3.47Å; P20-P22 CarbonylContact O-C 3.56Å
23	D	96.6	Very high	97	Very high	100 Å²	100	72.8 Å²	72.8	54%	0.535	37%	0.37	S	S	.	.			trans	-55.9	137	178.4	-107.1	-18.7	0	0	0	112.2	R19 P20	R19-D23 IonicContact NH1-OD1 3.27Å; P20-D23 WeakPolarHBondContact O-CA 3.5Å; P20-D23 PolarHBondContact O-N 3.44Å
24	R	98.1	Very high	97.2	Very high	106 Å²	106	69.7 Å²	69.7	40%	0.4	35%	0.354	S	S	.	.			trans	-128.2	77	-179.8	-69.8	178.1	64	-152.1	-9.1	111	W5 Y6 P20	W5-R24 WeakPolarHBondContact CA-O 3.44Å; Y6-R24 HydrophobicContact CD2-CB 4.09Å; Y6-R24 HydrophobicContact CG-CB 4.46Å; Y6-R24 PolarHBondContact N-O 2.89Å; P20-R24 HydrophobicContact CG-CB 4.02Å; P20-R24 HydrophobicContact CG-CG 4.2Å
25	P	98.1	Very high	97.3	Very high	99 Å²	99	68.5 Å²	68.5	64%	0.643	35%	0.348	S	S	*	.	E	Extended strand (participates in β ladder)	trans	-69.6	151.9	-176.7	30.1	-35.8	0	0	0	112.2
26	V	98.4	Very high	97.4	Very high	10 Å²	10	65.6 Å²	65.6	6%	0.061	34%	0.338	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-119.9	125.7	176.4	174.2	0	0	0	0	108.7	A4 Y6 Q30 L31 I115	A4-V26 HydrophobicContact CB-CB 4Å; A4-V26 HydrophobicContact CB-CG1 4.38Å; A4-V26 PolarHBondContact O-N 3.17Å; Y6-V26 HydrophobicContact CD2-CG2 3.75Å; Y6-V26 HydrophobicContact CE2-CG2 3.73Å; V26-Q30 HydrophobicContact CG1-CB 3.94Å; V26-Q30 HydrophobicContact CG1-CG 4Å; V26-L31 HydrophobicContact CG1-CD2 3.9Å; V26-L31 HydrophobicContact CG1-CG 4Å; V26-I115 HydrophobicContact CB-CG2 4.05Å; V26-I115 HydrophobicContact CG1-CD1 4.14Å; V26-I115 HydrophobicContact CG1-CG2 4.06Å; V26-I115 HydrophobicContact CG2-CD1 4Å; V26-I115 HydrophobicContact CG2-CG1 4.05Å; V26-I115 HydrophobicContact CG2-CG2 3.88Å
27	G	97.7	Very high	97.5	Very high	43 Å²	43	63.6 Å²	63.6	44%	0.443	33%	0.329	S	S	.	.			trans	-85.6	160.3	178.7	0	0	0	0	0	113.3	E29 Q30 L31	G27-E29 PolarHBondContact O-N 3.32Å; G27-Q30 WeakPolarHBondContact O-CB 3.29Å; G27-Q30 PolarHBondContact O-N 3.37Å; G27-L31 PolarHBondContact O-N 3.33Å; G27-L31 VanDerWaalsContact O-N 3.14Å
28	L	97.4	Very high	97.5	Very high	59 Å²	59	63.4 Å²	63.4	31%	0.309	32%	0.323	S	S	.	.	H	α-helix	trans	-55.1	-34.3	176.3	-78.3	177.7	0	0	0	113.7	V2 Q30 L31 R32 Y38	V2-L28 HydrophobicContact CG1-CD1 4.35Å; V2-L28 HydrophobicContact CG1-CD2 3.4Å; V2-L28 VanDerWaalsContact CG1-CD2 3.4Å; V2-L28 HydrophobicContact CG1-CG 3.99Å; L28-Q30 VanDerWaalsContact C-N 3.34Å; L28-L31 HydrophobicContact CD2-CD1 4.34Å; L28-L31 PolarHBondContact O-N 3.38Å; L28-R32 WeakPolarHBondContact O-CB 3.3Å; L28-R32 PolarHBondContact O-N 2.94Å; L28-Y38 HydrophobicContact CD1-CD1 3.89Å; L28-Y38 HydrophobicContact CD1-CE1 4.33Å; L28-Y38 HydrophobicContact CD2-CD1 3.8Å; L28-Y38 HydrophobicContact CD2-CG 3.8Å
29	E	97	Very high	97.6	Very high	106 Å²	106	65.7 Å²	65.7	50%	0.495	33%	0.33	S	S	.	.	H	α-helix	trans	-69.1	-34.4	178.4	-172.7	55.3	-157.1	0	0	112.2	G27 R32 R33	G27-E29 PolarHBondContact O-N 3.32Å; E29-R32 WeakPolarHBondContact O-CB 3.44Å; E29-R32 PolarHBondContact O-N 3.47Å; E29-R32 IonicContact OE2-NE 3.91Å; E29-R32 PolarHBondContact OE2-NE 2.84Å; E29-R33 WeakPolarHBondContact O-CG 3.45Å; E29-R33 PolarHBondContact O-N 2.92Å
30	Q	97.4	Very high	97.6	Very high	73 Å²	73	67.4 Å²	67.4	34%	0.341	34%	0.34	S	S	.	.	H	α-helix	trans	-68.4	-41	173.7	-174.8	175.5	-3.4	0	0	110.9	Y6 V26 G27 L28 R32 R33 L34	Y6-Q30 PolarHBondContact OH-NE2 3.3Å; Y6-Q30 VanDerWaalsContact OH-NE2 3.12Å; V26-Q30 HydrophobicContact CG1-CB 3.94Å; V26-Q30 HydrophobicContact CG1-CG 4Å; G27-Q30 WeakPolarHBondContact O-CB 3.29Å; G27-Q30 PolarHBondContact O-N 3.37Å; L28-Q30 VanDerWaalsContact C-N 3.34Å; Q30-R32 VanDerWaalsContact C-N 3.32Å; Q30-R32 PolarHBondContact O-N 2.89Å; Q30-R33 WeakPolarHBondContact O-CB 3.21Å; Q30-R33 PolarHBondContact O-N 3.29Å; Q30-L34 PolarHBondContact O-N 3.03Å
31	L	98.2	Very high	97.8	Very high	5 Å²	5	67.5 Å²	67.5	3%	0.026	34%	0.339	C	S	.	.	H	α-helix	trans	-60.9	-40.6	172.6	-66.6	179.9	0	0	0	111.9	A4 V26 G27 L28 R33 L34 G35 V36 I115 I117	A4-L31 HydrophobicContact CB-CD1 4.06Å; V26-L31 HydrophobicContact CG1-CD2 3.9Å; V26-L31 HydrophobicContact CG1-CG 4Å; G27-L31 PolarHBondContact O-N 3.33Å; G27-L31 VanDerWaalsContact O-N 3.14Å; L28-L31 HydrophobicContact CD2-CD1 4.34Å; L28-L31 PolarHBondContact O-N 3.38Å; L31-R33 VanDerWaalsContact C-N 3.28Å; L31-R33 PolarHBondContact O-N 3.4Å; L31-L34 CarbonylContact O-C 3.53Å; L31-L34 WeakPolarHBondContact O-CA 3.35Å; L31-L34 WeakPolarHBondContact O-CB 3.42Å; L31-L34 PolarHBondContact O-N 3.39Å; L31-G35 PolarHBondContact O-N 2.99Å; L31-V36 CarbonylContact C-O 3.43Å; L31-V36 HydrophobicContact CB-CB 4.1Å; L31-V36 HydrophobicContact CB-CG1 4.28Å; L31-V36 WeakPolarHBondContact O-CB 3.26Å; L31-V36 PolarHBondContact O-N 2.99Å; L31-I115 HydrophobicContact CD2-CG2 4.13Å; L31-I117 HydrophobicContact CD1-CD1 4.09Å; L31-I117 HydrophobicContact CD1-CG1 4.28Å; L31-I117 HydrophobicContact CD2-CD1 3.8Å; L31-I117 HydrophobicContact CD2-CG1 4.13Å
32	R	97.8	Very high	98	Very high	132 Å²	132	63 Å²	63	50%	0.498	32%	0.316	S	S	.	.	H	α-helix	trans	-60.2	-36	176	-169.5	-170.4	-58.2	-76.9	-3.5	112.4	L28 E29 Q30 L34 G35 V36 L37	L28-R32 WeakPolarHBondContact O-CB 3.3Å; L28-R32 PolarHBondContact O-N 2.94Å; E29-R32 WeakPolarHBondContact O-CB 3.44Å; E29-R32 PolarHBondContact O-N 3.47Å; E29-R32 IonicContact OE2-NE 3.91Å; E29-R32 PolarHBondContact OE2-NE 2.84Å; Q30-R32 VanDerWaalsContact C-N 3.32Å; Q30-R32 PolarHBondContact O-N 2.89Å; R32-L34 PolarHBondContact O-N 3.16Å; R32-G35 WeakPolarHBondContact O-CA 3.11Å; R32-G35 PolarHBondContact O-N 2.8Å; R32-V36 WeakPolarHBondContact CA-O 3.38Å; R32-L37 HydrophobicContact CG-CD2 4.48Å
33	R	97.9	Very high	98.1	Very high	118 Å²	118	58.5 Å²	58.5	45%	0.445	29%	0.286	S	S	.	.	H	α-helix	trans	-66.9	-20.8	174.4	-67	176.1	-170.4	-164.4	1.2	113.2	E29 Q30 L31 G35 T178	E29-R33 WeakPolarHBondContact O-CG 3.45Å; E29-R33 PolarHBondContact O-N 2.92Å; Q30-R33 WeakPolarHBondContact O-CB 3.21Å; Q30-R33 PolarHBondContact O-N 3.29Å; L31-R33 VanDerWaalsContact C-N 3.28Å; L31-R33 PolarHBondContact O-N 3.4Å; R33-G35 VanDerWaalsContact C-N 3.3Å; R33-T178 PolarHBondContact O-OG1 3.25Å
34	L	98.4	Very high	98.2	Very high	6 Å²	6	59.5 Å²	59.5	3%	0.031	29%	0.292	C	S	.	.	T	Hydrogen-bonded Turn	trans	-88.7	4.7	169	-53.7	176.9	0	0	0	112.5	Q30 L31 R32 V36 V107 D109 K110 I115 Y171 L175	Q30-L34 PolarHBondContact O-N 3.03Å; L31-L34 CarbonylContact O-C 3.53Å; L31-L34 WeakPolarHBondContact O-CA 3.35Å; L31-L34 WeakPolarHBondContact O-CB 3.42Å; L31-L34 PolarHBondContact O-N 3.39Å; R32-L34 PolarHBondContact O-N 3.16Å; L34-V36 HydrophobicContact CB-CG2 4.36Å; L34-V36 PolarHBondContact O-N 3.36Å; L34-V107 HydrophobicContact CD1-CG2 4.35Å; L34-D109 HydrophobicContact CD1-CB 4.34Å; L34-K110 HydrophobicContact CD2-CG 4.03Å; L34-I115 HydrophobicContact CD1-CD1 3.94Å; L34-Y171 WeakPolarHBondContact O-CE2 3.45Å; L34-Y171 PolarHBondContact O-OH 3.31Å; L34-L175 HydrophobicContact CD2-CD2 4.03Å
35	G	98.3	Very high	98.2	Very high	14 Å²	14	60 Å²	60	14%	0.144	30%	0.297	C	S	.	.	T	Hydrogen-bonded Turn	trans	76.5	2.5	-177.7	0	0	0	0	0	114.1	L31 R32 R33 L37	L31-G35 PolarHBondContact O-N 2.99Å; R32-G35 WeakPolarHBondContact O-CA 3.11Å; R32-G35 PolarHBondContact O-N 2.8Å; R33-G35 VanDerWaalsContact C-N 3.3Å; G35-L37 PolarHBondContact O-N 3.09Å
36	V	98.6	Very high	98.2	Very high	4 Å²	4	57.5 Å²	57.5	2%	0.024	28%	0.275	C	S	.	.			trans	-75.5	122.5	176.2	176.3	0	0	0	0	109.2	L31 R32 L34 I117 I125 T126 L127 I131	L31-V36 CarbonylContact C-O 3.43Å; L31-V36 HydrophobicContact CB-CB 4.1Å; L31-V36 HydrophobicContact CB-CG1 4.28Å; L31-V36 WeakPolarHBondContact O-CB 3.26Å; L31-V36 PolarHBondContact O-N 2.99Å; R32-V36 WeakPolarHBondContact CA-O 3.38Å; L34-V36 HydrophobicContact CB-CG2 4.36Å; L34-V36 PolarHBondContact O-N 3.36Å; V36-I117 HydrophobicContact CG1-CD1 4.2Å; V36-I125 HydrophobicContact CG1-CD1 3.7Å; V36-I125 HydrophobicContact CG1-CG1 3.75Å; V36-T126 WeakPolarHBondContact CA-O 3.37Å; V36-L127 HydrophobicContact CG1-CD2 3.99Å; V36-L127 HydrophobicContact CG2-CD2 3.91Å; V36-I131 HydrophobicContact CG2-CD1 3.86Å
37	L	98.4	Very high	98.2	Very high	31 Å²	31	64.4 Å²	64.4	16%	0.162	31%	0.306	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-107.9	149.3	179.7	-54.3	179.3	0	0	0	110.6	R32 G35 W39 I125 T126	R32-L37 HydrophobicContact CG-CD2 4.48Å; G35-L37 PolarHBondContact O-N 3.09Å; L37-W39 HydrophobicContact CB-CH2 3.48Å; L37-W39 VanDerWaalsContact CB-CH2 3.48Å; L37-W39 HydrophobicContact CB-CZ2 4.24Å; L37-W39 HydrophobicContact CB-CZ3 3.68Å; L37-W39 HydrophobicContact CD1-CH2 3.81Å; L37-W39 HydrophobicContact CD1-CZ2 4.38Å; L37-W39 HydrophobicContact CG-CH2 4.3Å; L37-I125 VanDerWaalsContact O-CA 3.32Å; L37-I125 WeakPolarHBondContact O-CA 3.45Å; L37-I125 WeakPolarHBondContact O-CG1 3.25Å; L37-T126 PolarHBondContact N-O 3.2Å; L37-T126 PolarHBondContact O-N 2.85Å
38	Y	98.7	Very high	98.2	Very high	45 Å²	45	69 Å²	69	18%	0.176	32%	0.321	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-140.3	142.5	-175.7	170.7	-94.1	0	0	0	111.9	V2 L28 K40 D123 M124	V2-Y38 HydrophobicContact CB-CD2 4.1Å; V2-Y38 HydrophobicContact CB-CE1 4.33Å; V2-Y38 HydrophobicContact CB-CE2 3.53Å; V2-Y38 HydrophobicContact CG1-CD1 4.11Å; V2-Y38 HydrophobicContact CG1-CD2 3.89Å; V2-Y38 HydrophobicContact CG1-CE1 3.99Å; V2-Y38 HydrophobicContact CG1-CE2 3.75Å; V2-Y38 HydrophobicContact CG1-CG 4.05Å; V2-Y38 HydrophobicContact CG2-CD2 4.32Å; V2-Y38 HydrophobicContact CG2-CE2 3.94Å; L28-Y38 HydrophobicContact CD1-CD1 3.89Å; L28-Y38 HydrophobicContact CD1-CE1 4.33Å; L28-Y38 HydrophobicContact CD2-CD1 3.8Å; L28-Y38 HydrophobicContact CD2-CG 3.8Å; Y38-K40 HydrophobicContact CE1-CB 4.27Å; Y38-K40 WeakPolarHBondContact OH-CD 3.28Å; Y38-D123 HydrophobicContact CE2-CB 3.8Å; Y38-D123 PolarHBondContact OH-OD1 2.78Å; Y38-M124 WeakPolarHBondContact CA-O 3.44Å; Y38-M124 WeakPolarHBondContact CD2-O 3.35Å
39	W	98.6	Very high	98.2	Very high	62 Å²	62	67 Å²	67	24%	0.235	31%	0.311	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-136.8	148.9	169.5	-59	-97.5	0	0	0	110.6	L37 I55 R59 M124	L37-W39 HydrophobicContact CB-CH2 3.48Å; L37-W39 VanDerWaalsContact CB-CH2 3.48Å; L37-W39 HydrophobicContact CB-CZ2 4.24Å; L37-W39 HydrophobicContact CB-CZ3 3.68Å; L37-W39 HydrophobicContact CD1-CH2 3.81Å; L37-W39 HydrophobicContact CD1-CZ2 4.38Å; L37-W39 HydrophobicContact CG-CH2 4.3Å; W39-I55 HydrophobicContact CB-CD1 3.83Å; W39-I55 HydrophobicContact CD2-CD1 4.24Å; W39-I55 HydrophobicContact CD2-CG2 4.28Å; W39-I55 HydrophobicContact CG-CD1 3.61Å; W39-I55 HydrophobicContact CG-CG1 4.29Å; W39-I55 HydrophobicContact CZ2-CG2 4.32Å; W39-R59 HydrophobicContact CZ2-CG 4.48Å; W39-M124 HydrophobicContact CB-CB 4.35Å; W39-M124 HydrophobicContact CE3-CG 4.19Å; W39-M124 HydrophobicContact CE3-SD 4.43Å; W39-M124 PolarHBondContact N-O 2.94Å; W39-M124 PolarHBondContact O-N 3.44Å
40	K	98.6	Very high	98.3	Very high	118 Å²	118	66 Å²	66	51%	0.513	31%	0.313	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-106.8	127.9	168.7	-171.7	71.8	-174.7	171.4	0	109.1	Y38 K121 D123	Y38-K40 HydrophobicContact CE1-CB 4.27Å; Y38-K40 WeakPolarHBondContact OH-CD 3.28Å; K40-K121 PolarHBondContact NZ-O 2.79Å; K40-D123 WeakPolarHBondContact CD-OD1 3.31Å; K40-D123 IonicContact NZ-OD1 3.55Å; K40-D123 PolarHBondContact NZ-OD1 2.88Å; K40-D123 IonicContact NZ-OD2 3.36Å
41	L	98.6	Very high	98.4	Very high	22 Å²	22	67.6 Å²	67.6	12%	0.115	32%	0.321	C	S	.	.			trans	-132	166.8	-178.4	-65.1	172.8	0	0	0	110.9	A43 E51 L52 I55 Y97 G122 M124	L41-A43 PolarHBondContact O-N 3.15Å; L41-E51 HydrophobicContact CD2-CB 3.73Å; L41-L52 HydrophobicContact CD1-CB 4.14Å; L41-L52 HydrophobicContact CD1-CD1 3.94Å; L41-I55 HydrophobicContact CD1-CD1 4Å; L41-I55 HydrophobicContact CD2-CD1 3.88Å; L41-I55 HydrophobicContact CG-CD1 4.26Å; L41-Y97 HydrophobicContact CB-CE2 3.82Å; L41-Y97 WeakPolarHBondContact CB-OH 3.36Å; L41-Y97 HydrophobicContact CD1-CE1 4.27Å; L41-Y97 HydrophobicContact CD1-CE2 4.1Å; L41-G122 PolarHBondContact N-O 3.5Å; L41-G122 VanDerWaalsContact O-CA 3.32Å; L41-G122 WeakPolarHBondContact O-CA 3.29Å; L41-M124 HydrophobicContact CD1-CB 4.47Å; L41-M124 HydrophobicContact CD1-SD 4.04Å
42	D	98.4	Very high	98.4	Very high	71 Å²	71	67.7 Å²	67.7	38%	0.38	32%	0.321	S	S	.	.			trans	-85.8	99.6	170.4	-176.9	-4.6	0	0	0	109.5	D44 K45 Y97	D42-D44 PolarHBondContact O-N 2.7Å; D42-D44 WeakPolarHBondContact OD1-CB 3.34Å; D42-D44 PolarHBondContact OD1-N 2.7Å; D42-K45 HydrophobicContact CB-CB 4.5Å; D42-K45 HydrophobicContact CB-CD 4.19Å; D42-K45 HydrophobicContact CB-CG 4.39Å; D42-K45 PolarHBondContact O-N 2.89Å; D42-K45 WeakPolarHBondContact OD2-CD 3.31Å; D42-K45 WeakPolarHBondContact OD2-CE 3.14Å; D42-Y97 PolarHBondContact O-OH 2.78Å
43	A	98.5	Very high	98.4	Very high	4 Å²	4	65.7 Å²	65.7	3%	0.033	32%	0.317	C	S	.	.	G	3₁₀ helix	trans	-64.4	-17.7	-179.1	0	0	0	0	0	113.9	L41 K45 Y46 Y97 K121	L41-A43 PolarHBondContact O-N 3.15Å; A43-K45 PolarHBondContact O-N 2.8Å; A43-Y46 VanDerWaalsContact O-CD1 3.27Å; A43-Y46 WeakPolarHBondContact O-CD1 3.33Å; A43-Y97 WeakPolarHBondContact CA-OH 3.43Å; A43-Y97 HydrophobicContact CB-CE2 4.46Å; A43-Y97 PolarHBondContact N-OH 3.18Å; A43-Y97 VanDerWaalsContact N-OH 3.13Å; A43-K121 HydrophobicContact CB-CD 4.34Å; A43-K121 HydrophobicContact CB-CG 3.61Å
44	D	98.5	Very high	98.4	Very high	121 Å²	121	65.1 Å²	65.1	65%	0.647	32%	0.318	S	S	*	.	G	3₁₀ helix	trans	-74.8	-13.9	175.3	-67	-47.8	0	0	0	112.2	D42 K121	D42-D44 PolarHBondContact O-N 2.7Å; D42-D44 WeakPolarHBondContact OD1-CB 3.34Å; D42-D44 PolarHBondContact OD1-N 2.7Å; D44-K121 WeakPolarHBondContact OD1-CE 3.33Å; D44-K121 IonicContact OD1-NZ 2.84Å; D44-K121 PolarHBondContact OD1-NZ 3.01Å; D44-K121 IonicContact OD2-NZ 3.13Å; D44-K121 PolarHBondContact OD2-NZ 3.03Å
45	K	98.4	Very high	98.4	Very high	116 Å²	116	65.4 Å²	65.4	50%	0.504	32%	0.319	S	S	.	.	G	3₁₀ helix	trans	-100.5	4.4	179.3	-68	-179.5	169.9	175.5	0	114.6	D42 A43 E47 N48 D49	D42-K45 HydrophobicContact CB-CB 4.5Å; D42-K45 HydrophobicContact CB-CD 4.19Å; D42-K45 HydrophobicContact CB-CG 4.39Å; D42-K45 PolarHBondContact O-N 2.89Å; D42-K45 WeakPolarHBondContact OD2-CD 3.31Å; D42-K45 WeakPolarHBondContact OD2-CE 3.14Å; A43-K45 PolarHBondContact O-N 2.8Å; K45-E47 PolarHBondContact O-N 2.78Å; K45-N48 CarbonylContact O-C 3.47Å; K45-N48 VanDerWaalsContact O-C 3.26Å; K45-N48 PolarHBondContact O-N 2.88Å; K45-D49 HydrophobicContact CB-CB 3.86Å; K45-D49 VanDerWaalsContact O-CB 3.32Å; K45-D49 WeakPolarHBondContact O-CB 3.41Å; K45-D49 PolarHBondContact O-N 2.88Å
46	Y	98.4	Very high	98.5	Very high	47 Å²	47	68 Å²	68	18%	0.184	33%	0.325	C	S	.	.	T	Hydrogen-bonded Turn	trans	-54.4	-23.1	-167.3	79.7	-88.8	0	0	0	115.8	A43 I66 L99 M146	A43-Y46 VanDerWaalsContact O-CD1 3.27Å; A43-Y46 WeakPolarHBondContact O-CD1 3.33Å; Y46-I66 HydrophobicContact CD2-CD1 4.33Å; Y46-I66 HydrophobicContact CE2-CD1 3.52Å; Y46-L99 HydrophobicContact CD1-CD1 4.23Å; Y46-L99 HydrophobicContact CD1-CD2 4.1Å; Y46-L99 HydrophobicContact CD2-CD1 3.89Å; Y46-L99 HydrophobicContact CD2-CD2 4.25Å; Y46-L99 HydrophobicContact CE1-CD1 4.38Å; Y46-L99 HydrophobicContact CE2-CD1 4.04Å; Y46-L99 HydrophobicContact CG-CD1 4Å; Y46-L99 HydrophobicContact CG-CD2 3.69Å; Y46-L99 HydrophobicContact CG-CG 4.44Å; Y46-M146 HydrophobicContact CD2-CE 3.6Å; Y46-M146 HydrophobicContact CG-CE 4.21Å
47	E	98.1	Very high	98.4	Very high	155 Å²	155	76.4 Å²	76.4	72%	0.724	36%	0.356	S	S	*	.	T	Hydrogen-bonded Turn	trans	-77.2	-25.5	177.8	-62.6	-179.7	-143.9	0	0	113.2	K45	K45-E47 PolarHBondContact O-N 2.78Å
48	N	97.6	Very high	98.4	Very high	141 Å²	141	81.1 Å²	81.1	75%	0.754	38%	0.378	S	S	*	.	S	Bend	trans	-153.9	58.2	-178	-169.5	25.4	0	0	0	111.5	K45	K45-N48 CarbonylContact O-C 3.47Å; K45-N48 VanDerWaalsContact O-C 3.26Å; K45-N48 PolarHBondContact O-N 2.88Å
49	D	98.4	Very high	98.4	Very high	17 Å²	17	83.6 Å²	83.6	9%	0.091	39%	0.386	C	S	.	.			trans	-104.4	112.4	179.2	180	16.1	0	0	0	111.2	K45 E51 L52 E53	K45-D49 HydrophobicContact CB-CB 3.86Å; K45-D49 VanDerWaalsContact O-CB 3.32Å; K45-D49 WeakPolarHBondContact O-CB 3.41Å; K45-D49 PolarHBondContact O-N 2.88Å; D49-E51 PolarHBondContact O-N 3.16Å; D49-E51 PolarHBondContact OD1-N 3.38Å; D49-L52 HydrophobicContact CB-CB 3.89Å; D49-L52 PolarHBondContact O-N 3.46Å; D49-L52 PolarHBondContact OD2-N 2.77Å; D49-E53 PolarHBondContact O-N 2.9Å
50	P	98.4	Very high	98.3	Very high	84 Å²	84	85.4 Å²	85.4	55%	0.545	40%	0.401	S	S	.	.	H	α-helix	trans	-59.8	-29.4	175.6	-24.7	35	0	0	0	114.1	E53 K54	P50-E53 PolarHBondContact O-N 3.13Å; P50-K54 WeakPolarHBondContact O-CB 3.39Å; P50-K54 PolarHBondContact O-N 3.43Å
51	E	98.6	Very high	98.3	Very high	107 Å²	107	80 Å²	80	50%	0.5	38%	0.377	S	S	.	.	H	α-helix	trans	-73.3	-42.4	178.9	-67.3	-59.2	133.6	0	0	111.2	L41 D49 E53 K54 I55	L41-E51 HydrophobicContact CD2-CB 3.73Å; D49-E51 PolarHBondContact O-N 3.16Å; D49-E51 PolarHBondContact OD1-N 3.38Å; E51-E53 VanDerWaalsContact C-N 3.32Å; E51-E53 PolarHBondContact O-N 3.36Å; E51-K54 WeakPolarHBondContact O-CB 3.45Å; E51-K54 PolarHBondContact O-N 2.64Å; E51-I55 WeakPolarHBondContact O-CG1 3.4Å; E51-I55 PolarHBondContact O-N 2.96Å; E51-I55 VanDerWaalsContact O-N 3.08Å
52	L	98.7	Very high	98.2	Very high	7 Å²	7	82.3 Å²	82.3	4%	0.037	40%	0.395	C	S	.	.	H	α-helix	trans	-58	-46	168.9	178.2	60.1	0	0	0	111	L41 D49 K54 I55 R56 Y97 M124 M146 L148	L41-L52 HydrophobicContact CD1-CB 4.14Å; L41-L52 HydrophobicContact CD1-CD1 3.94Å; D49-L52 HydrophobicContact CB-CB 3.89Å; D49-L52 PolarHBondContact O-N 3.46Å; D49-L52 PolarHBondContact OD2-N 2.77Å; L52-K54 VanDerWaalsContact C-N 3.31Å; L52-K54 PolarHBondContact O-N 3.05Å; L52-I55 PolarHBondContact O-N 3.06Å; L52-R56 HydrophobicContact CD1-CG 4.21Å; L52-R56 HydrophobicContact CG-CG 4.4Å; L52-R56 VanDerWaalsContact O-CG 3.28Å; L52-R56 WeakPolarHBondContact O-CG 3.32Å; L52-R56 PolarHBondContact O-N 3.32Å; L52-Y97 HydrophobicContact CD1-CD1 4.33Å; L52-Y97 HydrophobicContact CD2-CD1 4.3Å; L52-Y97 HydrophobicContact CD2-CE1 4.16Å; L52-M124 HydrophobicContact CD1-SD 4.06Å; L52-M146 HydrophobicContact CD2-CE 3.96Å; L52-M146 HydrophobicContact CD2-SD 4Å; L52-L148 HydrophobicContact CD1-CD2 4.39Å
53	E	98.4	Very high	98.2	Very high	90 Å²	90	82.5 Å²	82.5	42%	0.421	39%	0.391	S	S	.	.	H	α-helix	trans	-61.3	-40.6	179.5	-169	178.2	-175.5	0	0	112	D49 P50 E51 R56 R57	D49-E53 PolarHBondContact O-N 2.9Å; P50-E53 PolarHBondContact O-N 3.13Å; E51-E53 VanDerWaalsContact C-N 3.32Å; E51-E53 PolarHBondContact O-N 3.36Å; E53-R56 PolarHBondContact O-N 3.32Å; E53-R57 HydrophobicContact CG-CG 4.47Å; E53-R57 WeakPolarHBondContact O-CG 3.47Å; E53-R57 PolarHBondContact O-N 3.2Å; E53-R57 IonicContact OE1-CZ 3.65Å; E53-R57 VanDerWaalsContact OE1-CZ 3.3Å; E53-R57 IonicContact OE1-NE 3.43Å; E53-R57 PolarHBondContact OE1-NE 3.34Å; E53-R57 IonicContact OE1-NH2 2.79Å; E53-R57 PolarHBondContact OE1-NH2 3Å; E53-R57 IonicContact OE2-NH2 3.54Å
54	K	98.6	Very high	98.2	Very high	106 Å²	106	85.4 Å²	85.4	46%	0.461	40%	0.404	S	S	.	.	H	α-helix	trans	-58.9	-49.9	174.8	-179.7	-178.3	172.4	-171.5	0	111.6	P50 E51 L52 R56 R57 E58	P50-K54 WeakPolarHBondContact O-CB 3.39Å; P50-K54 PolarHBondContact O-N 3.43Å; E51-K54 WeakPolarHBondContact O-CB 3.45Å; E51-K54 PolarHBondContact O-N 2.64Å; L52-K54 VanDerWaalsContact C-N 3.31Å; L52-K54 PolarHBondContact O-N 3.05Å; K54-R56 VanDerWaalsContact C-N 3.31Å; K54-R56 PolarHBondContact O-N 2.98Å; K54-R57 PolarHBondContact O-N 3.18Å; K54-E58 WeakPolarHBondContact CE-OE1 3.36Å; K54-E58 WeakPolarHBondContact CG-OE1 3.45Å; K54-E58 WeakPolarHBondContact O-CG 3Å; K54-E58 PolarHBondContact O-N 3.23Å
55	I	98.6	Very high	98.1	Very high	11 Å²	11	81.9 Å²	81.9	6%	0.056	39%	0.386	C	S	.	.	H	α-helix	trans	-58.9	-45.2	177.1	-66.3	162.4	0	0	0	110.3	W39 L41 E51 L52 R57 E58 R59 Y61 M124	W39-I55 HydrophobicContact CB-CD1 3.83Å; W39-I55 HydrophobicContact CD2-CD1 4.24Å; W39-I55 HydrophobicContact CD2-CG2 4.28Å; W39-I55 HydrophobicContact CG-CD1 3.61Å; W39-I55 HydrophobicContact CG-CG1 4.29Å; W39-I55 HydrophobicContact CZ2-CG2 4.32Å; L41-I55 HydrophobicContact CD1-CD1 4Å; L41-I55 HydrophobicContact CD2-CD1 3.88Å; L41-I55 HydrophobicContact CG-CD1 4.26Å; E51-I55 WeakPolarHBondContact O-CG1 3.4Å; E51-I55 PolarHBondContact O-N 2.96Å; E51-I55 VanDerWaalsContact O-N 3.08Å; L52-I55 PolarHBondContact O-N 3.06Å; I55-R57 VanDerWaalsContact C-N 3.34Å; I55-R57 PolarHBondContact O-N 3.18Å; I55-E58 PolarHBondContact O-N 2.92Å; I55-R59 HydrophobicContact CG2-CG 4.31Å; I55-R59 WeakPolarHBondContact O-CB 3.36Å; I55-R59 WeakPolarHBondContact O-CG 3.37Å; I55-R59 PolarHBondContact O-N 3.42Å; I55-Y61 HydrophobicContact CG2-CD2 4.37Å; I55-Y61 HydrophobicContact CG2-CE2 4.15Å; I55-M124 HydrophobicContact CD1-SD 4.49Å; I55-M124 HydrophobicContact CG2-CE 3.87Å; I55-M124 HydrophobicContact CG2-SD 4.19Å
56	R	98.4	Very high	98.1	Very high	68 Å²	68	79.6 Å²	79.6	26%	0.257	38%	0.378	S	S	.	.	H	α-helix	trans	-60.8	-42	179	-70.1	-179	67	-170.1	0.6	112.3	L52 E53 K54 N60 Y61 S62 L148	L52-R56 HydrophobicContact CD1-CG 4.21Å; L52-R56 HydrophobicContact CG-CG 4.4Å; L52-R56 VanDerWaalsContact O-CG 3.28Å; L52-R56 WeakPolarHBondContact O-CG 3.32Å; L52-R56 PolarHBondContact O-N 3.32Å; E53-R56 PolarHBondContact O-N 3.32Å; K54-R56 VanDerWaalsContact C-N 3.31Å; K54-R56 PolarHBondContact O-N 2.98Å; R56-N60 CarbonylContact O-C 3.52Å; R56-N60 VanDerWaalsContact O-CA 3.29Å; R56-N60 WeakPolarHBondContact O-CA 3.46Å; R56-N60 PolarHBondContact O-N 3.2Å; R56-Y61 PolarHBondContact NE-O 2.85Å; R56-Y61 PolarHBondContact NH2-O 2.78Å; R56-Y61 VanDerWaalsContact NH2-O 3.12Å; R56-Y61 PolarHBondContact O-N 3.36Å; R56-S62 PolarHBondContact NH2-O 2.95Å; R56-L148 HydrophobicContact CG-CD2 3.68Å
57	R	98.2	Very high	98.1	Very high	181 Å²	181	78.4 Å²	78.4	68%	0.683	38%	0.375	S	S	*	.	H	α-helix	trans	-66.8	-47.3	177.2	-72	176.1	-177.2	-159	4.7	111.8	E53 K54 I55 R59 N60	E53-R57 HydrophobicContact CG-CG 4.47Å; E53-R57 WeakPolarHBondContact O-CG 3.47Å; E53-R57 PolarHBondContact O-N 3.2Å; E53-R57 IonicContact OE1-CZ 3.65Å; E53-R57 VanDerWaalsContact OE1-CZ 3.3Å; E53-R57 IonicContact OE1-NE 3.43Å; E53-R57 PolarHBondContact OE1-NE 3.34Å; E53-R57 IonicContact OE1-NH2 2.79Å; E53-R57 PolarHBondContact OE1-NH2 3Å; E53-R57 IonicContact OE2-NH2 3.54Å; K54-R57 PolarHBondContact O-N 3.18Å; I55-R57 VanDerWaalsContact C-N 3.34Å; I55-R57 PolarHBondContact O-N 3.18Å; R57-R59 VanDerWaalsContact C-N 3.26Å; R57-R59 PolarHBondContact O-N 2.61Å; R57-N60 PolarHBondContact O-N 2.89Å
58	E	98.1	Very high	98.1	Very high	131 Å²	131	72.8 Å²	72.8	61%	0.612	35%	0.351	S	S	*	.	H	α-helix	trans	-62.7	-32.8	180	-72.9	175.5	-177	0	0	112.8	K54 I55	K54-E58 WeakPolarHBondContact CE-OE1 3.36Å; K54-E58 WeakPolarHBondContact CG-OE1 3.45Å; K54-E58 WeakPolarHBondContact O-CG 3Å; K54-E58 PolarHBondContact O-N 3.23Å; I55-E58 PolarHBondContact O-N 2.92Å
59	R	97.6	Very high	98	Very high	96 Å²	96	66.5 Å²	66.5	36%	0.362	32%	0.318	S	S	.	.	H	α-helix	trans	-103.4	0.9	-177	-58.1	-66.1	-64	167.6	2.8	114.3	W39 I55 R57 Y61 D93	W39-R59 HydrophobicContact CZ2-CG 4.48Å; I55-R59 HydrophobicContact CG2-CG 4.31Å; I55-R59 WeakPolarHBondContact O-CB 3.36Å; I55-R59 WeakPolarHBondContact O-CG 3.37Å; I55-R59 PolarHBondContact O-N 3.42Å; R57-R59 VanDerWaalsContact C-N 3.26Å; R57-R59 PolarHBondContact O-N 2.61Å; R59-Y61 VanDerWaalsContact C-N 3.3Å; R59-Y61 HydrophobicContact CB-CD1 3.88Å; R59-Y61 HydrophobicContact CB-CD2 3.74Å; R59-Y61 HydrophobicContact CB-CE1 3.55Å; R59-Y61 HydrophobicContact CB-CE2 3.39Å; R59-Y61 HydrophobicContact CB-CG 3.97Å; R59-Y61 HydrophobicContact CG-CD2 4.42Å; R59-Y61 HydrophobicContact CG-CE1 4.49Å; R59-Y61 HydrophobicContact CG-CE2 3.73Å; R59-Y61 PolarHBondContact NE-OH 3.13Å; R59-Y61 PolarHBondContact O-N 2.88Å; R59-D93 IonicContact NH2-OD2 3.42Å
60	N	97.7	Very high	97.8	Very high	101 Å²	101	66.8 Å²	66.8	54%	0.54	32%	0.321	S	S	.	.	T	Hydrogen-bonded Turn	trans	55.9	37.4	-174.9	-164.4	35.2	0	0	0	114.4	R56 R57 S62 V150	R56-N60 CarbonylContact O-C 3.52Å; R56-N60 VanDerWaalsContact O-CA 3.29Å; R56-N60 WeakPolarHBondContact O-CA 3.46Å; R56-N60 PolarHBondContact O-N 3.2Å; R57-N60 PolarHBondContact O-N 2.89Å; N60-S62 PolarHBondContact O-N 3.07Å; N60-V150 WeakPolarHBondContact O-CA 3.14Å
61	Y	97.8	Very high	97.4	Very high	3 Å²	3	69.1 Å²	69.1	1%	0.012	32%	0.322	C	S	.	.			trans	-77.3	73.4	174.5	-58.1	-28.9	0	0	0	110.8	I55 R56 R59 I95 M124 T126 L148 F149 V150	I55-Y61 HydrophobicContact CG2-CD2 4.37Å; I55-Y61 HydrophobicContact CG2-CE2 4.15Å; R56-Y61 PolarHBondContact NE-O 2.85Å; R56-Y61 PolarHBondContact NH2-O 2.78Å; R56-Y61 VanDerWaalsContact NH2-O 3.12Å; R56-Y61 PolarHBondContact O-N 3.36Å; R59-Y61 VanDerWaalsContact C-N 3.3Å; R59-Y61 HydrophobicContact CB-CD1 3.88Å; R59-Y61 HydrophobicContact CB-CD2 3.74Å; R59-Y61 HydrophobicContact CB-CE1 3.55Å; R59-Y61 HydrophobicContact CB-CE2 3.39Å; R59-Y61 HydrophobicContact CB-CG 3.97Å; R59-Y61 HydrophobicContact CG-CD2 4.42Å; R59-Y61 HydrophobicContact CG-CE1 4.49Å; R59-Y61 HydrophobicContact CG-CE2 3.73Å; R59-Y61 PolarHBondContact NE-OH 3.13Å; R59-Y61 PolarHBondContact O-N 2.88Å; Y61-I95 HydrophobicContact CD1-CD1 3.68Å; Y61-I95 HydrophobicContact CD1-CG1 4.3Å; Y61-I95 HydrophobicContact CD2-CG2 4.32Å; Y61-I95 HydrophobicContact CE1-CD1 3.41Å; Y61-I95 VanDerWaalsContact CE1-CD1 3.41Å; Y61-I95 HydrophobicContact CE1-CG1 3.71Å; Y61-I95 HydrophobicContact CE2-CG1 4.39Å; Y61-I95 HydrophobicContact CE2-CG2 3.97Å; Y61-I95 HydrophobicContact CG-CD1 4.47Å; Y61-M124 HydrophobicContact CD2-CE 3.82Å; Y61-M124 HydrophobicContact CE2-CE 3.67Å; Y61-T126 PolarHBondContact OH-OG1 3.4Å; Y61-L148 HydrophobicContact CD2-CD2 4.31Å; Y61-L148 HydrophobicContact CG-CB 4.42Å; Y61-F149 CarbonylContact C-O 3.3Å; Y61-F149 VanDerWaalsContact C-O 3.3Å; Y61-F149 VanDerWaalsContact CA-O 3.3Å; Y61-F149 WeakPolarHBondContact CA-O 3.38Å; Y61-V150 HydrophobicContact CD1-CG2 3.94Å; Y61-V150 HydrophobicContact CE1-CG2 4.23Å
62	S	96.9	Very high	97	Very high	71 Å²	71	71.3 Å²	71.3	50%	0.497	34%	0.337	S	S	.	.			trans	-76.8	-20	-171.8	56	0	0	0	0	114.3	R56 N60 F149 G151	R56-S62 PolarHBondContact NH2-O 2.95Å; N60-S62 PolarHBondContact O-N 3.07Å; S62-F149 PolarHBondContact N-O 3.38Å; S62-G151 PolarHBondContact OG-N 3.47Å
63	W	98.1	Very high	96.6	Very high	75 Å²	75	77.7 Å²	77.7	28%	0.284	37%	0.365	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-116.6	147.3	179.4	-170.5	97.4	0	0	0	112.2	D65 L148 F149 G151 P153 W155	W63-D65 HydrophobicContact CH2-CB 3.43Å; W63-D65 VanDerWaalsContact CH2-CB 3.43Å; W63-D65 WeakPolarHBondContact CH2-OD2 3.33Å; W63-D65 HydrophobicContact CZ2-CB 4.06Å; W63-D65 HydrophobicContact CZ3-CB 3.93Å; W63-L148 WeakPolarHBondContact O-CA 3.41Å; W63-F149 HydrophobicContact CB-CB 4.26Å; W63-F149 HydrophobicContact CE3-CB 4.31Å; W63-F149 HydrophobicContact CE3-CD2 4.07Å; W63-F149 HydrophobicContact CZ3-CD2 4.27Å; W63-F149 PolarHBondContact N-O 3.22Å; W63-F149 VanDerWaalsContact N-O 3.13Å; W63-F149 PolarHBondContact O-N 3.02Å; W63-G151 WeakPolarHBondContact CB-O 3.49Å; W63-P153 HydrophobicContact CD2-CB 4.3Å; W63-P153 HydrophobicContact CD2-CG 3.89Å; W63-P153 HydrophobicContact CE3-CB 4.12Å; W63-P153 HydrophobicContact CE3-CG 4.13Å; W63-P153 HydrophobicContact CH2-CB 4.42Å; W63-P153 HydrophobicContact CH2-CG 3.96Å; W63-P153 HydrophobicContact CZ2-CG 3.73Å; W63-P153 HydrophobicContact CZ3-CB 4.21Å; W63-P153 HydrophobicContact CZ3-CG 4.19Å; W63-W155 AromaticContact CH2-CZ2 3.74Å; W63-W155 HydrophobicContact CH2-CZ2 3.74Å; W63-W155 HydrophobicContact CZ3-CH2 4Å; W63-W155 AromaticContact CZ3-CZ2 3.52Å; W63-W155 HydrophobicContact CZ3-CZ2 3.52Å
64	M	97.9	Very high	96.3	Very high	65 Å²	65	74.1 Å²	74.1	32%	0.32	35%	0.349	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-152.8	155.1	171.3	62.9	84.4	75.2	0	0	113.2	M146 R147 L148	M64-M146 HydrophobicContact CB-CG 4.19Å; M64-M146 HydrophobicContact CB-SD 4.3Å; M64-M146 HydrophobicContact CE-CE 3.23Å; M64-M146 HydrophobicContact CE-CG 3.73Å; M64-M146 HydrophobicContact CE-SD 3.4Å; M64-M146 WeakPolarHBondContact CE-SD 3.48Å; M64-R147 WeakPolarHBondContact CA-O 3.29Å; M64-R147 WeakPolarHBondContact CB-O 3.35Å; M64-L148 HydrophobicContact CB-CG 4.27Å
65	D	98	Very high	96.1	Very high	47 Å²	47	73.5 Å²	73.5	25%	0.251	36%	0.355	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-146.3	-178.8	161.6	78.2	-14	0	0	0	111.3	W63 M146 R147	W63-D65 HydrophobicContact CH2-CB 3.43Å; W63-D65 VanDerWaalsContact CH2-CB 3.43Å; W63-D65 WeakPolarHBondContact CH2-OD2 3.33Å; W63-D65 HydrophobicContact CZ2-CB 4.06Å; W63-D65 HydrophobicContact CZ3-CB 3.93Å; D65-M146 CarbonylContact O-C 3.57Å; D65-M146 VanDerWaalsContact O-CA 3.29Å; D65-M146 WeakPolarHBondContact O-CA 3.47Å; D65-R147 PolarHBondContact N-O 3.19Å; D65-R147 VanDerWaalsContact N-O 3.08Å; D65-R147 PolarHBondContact O-N 2.96Å; D65-R147 WeakPolarHBondContact OD1-CB 3.4Å; D65-R147 IonicContact OD1-CZ 3.92Å; D65-R147 IonicContact OD1-NE 3.85Å; D65-R147 PolarHBondContact OD1-NE 3.44Å; D65-R147 IonicContact OD1-NH2 3.94Å; D65-R147 PolarHBondContact OD1-NH2 3.1Å; D65-R147 IonicContact OD2-CZ 2.8Å; D65-R147 IonicContact OD2-NE 2.78Å; D65-R147 IonicContact OD2-NH2 3.47Å; D65-R147 PolarHBondContact OD2-NH2 3.16Å
66	I	98.3	Very high	95.9	Very high	68 Å²	68	78.2 Å²	78.2	35%	0.349	38%	0.38	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-119.9	128.5	178.1	-60.3	177.8	0	0	0	109.4	Y46 L99 K144 A145	Y46-I66 HydrophobicContact CD2-CD1 4.33Å; Y46-I66 HydrophobicContact CE2-CD1 3.52Å; I66-L99 HydrophobicContact CD1-CD1 3.98Å; I66-L99 HydrophobicContact CG1-CD1 4.16Å; I66-L99 HydrophobicContact CG2-CD1 4.28Å; I66-K144 HydrophobicContact CG2-CD 4.42Å; I66-K144 HydrophobicContact CG2-CG 3.95Å; I66-A145 WeakPolarHBondContact CA-O 3.44Å
67	I	97.2	Very high	95.6	Very high	22 Å²	22	75.7 Å²	75.7	11%	0.113	37%	0.371	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-112.4	140.9	170.6	-167.2	169.1	0	0	0	110	I69 L74 F84 K144 A145 R147	I67-I69 HydrophobicContact CD1-CG1 4.5Å; I67-I69 HydrophobicContact CG1-CG1 4.39Å; I67-L74 HydrophobicContact CD1-CD1 4.17Å; I67-L74 HydrophobicContact CG1-CD1 4.23Å; I67-F84 HydrophobicContact CD1-CZ 4.48Å; I67-K144 WeakPolarHBondContact O-CA 3.46Å; I67-A145 HydrophobicContact CG2-CB 4.13Å; I67-A145 PolarHBondContact N-O 3.46Å; I67-A145 PolarHBondContact O-N 3.16Å; I67-R147 HydrophobicContact CB-CG 4.48Å; I67-R147 HydrophobicContact CG2-CG 3.81Å
68	T	98.1	Very high	95.3	Very high	37 Å²	37	71.4 Å²	71.4	23%	0.227	36%	0.359	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-115.7	115	169.7	-58.2	0	0	0	0	108.9	C70 K73 Y142	T68-C70 HydrophobicContact CG2-CB 4.17Å; T68-C70 PolarHBondContact O-N 2.84Å; T68-K73 HydrophobicContact CG2-CB 4.4Å; T68-K73 HydrophobicContact CG2-CD 3.96Å; T68-Y142 HydrophobicContact CG2-CE2 3.71Å
69	I	96.4	Very high	95.2	Very high	10 Å²	10	71.5 Å²	71.5	5%	0.051	36%	0.359	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-94.4	97	177.5	-53.5	176.5	0	0	0	107.3	I67 L74 Y77 F84 F135 V137 A143	I67-I69 HydrophobicContact CD1-CG1 4.5Å; I67-I69 HydrophobicContact CG1-CG1 4.39Å; I69-L74 HydrophobicContact CG2-CD2 4.18Å; I69-Y77 HydrophobicContact CG2-CE2 4.11Å; I69-F84 HydrophobicContact CD1-CD2 4.47Å; I69-F84 HydrophobicContact CD1-CE2 4.12Å; I69-F135 HydrophobicContact CD1-CD1 4.26Å; I69-F135 HydrophobicContact CD1-CE1 3.46Å; I69-F135 VanDerWaalsContact CD1-CE1 3.46Å; I69-F135 HydrophobicContact CD1-CZ 3.95Å; I69-V137 HydrophobicContact CB-CG1 4.45Å; I69-V137 HydrophobicContact CG2-CG1 3.8Å; I69-A143 PolarHBondContact N-O 2.66Å; I69-A143 PolarHBondContact O-N 2.91Å; I69-A143 VanDerWaalsContact O-N 3.16Å
70	C	93.6	Very high	95	Very high	23 Å²	23	70.3 Å²	70.3	16%	0.155	36%	0.357	C	S	.	.			trans	-152.8	140.1	179.4	177.7	0	0	0	0	107.7	T68 D72 K73 L74 Y142	T68-C70 HydrophobicContact CG2-CB 4.17Å; T68-C70 PolarHBondContact O-N 2.84Å; C70-D72 PolarHBondContact O-N 2.79Å; C70-D72 VanDerWaalsContact O-N 3.14Å; C70-K73 HydrophobicContact CB-CB 4.17Å; C70-K73 HydrophobicContact CB-CG 4.41Å; C70-K73 PolarHBondContact O-N 3.43Å; C70-L74 WeakPolarHBondContact O-CB 3.49Å; C70-L74 PolarHBondContact O-N 2.81Å; C70-Y142 HydrophobicContact CB-CD2 3.92Å; C70-Y142 HydrophobicContact CB-CE2 4.29Å
71	K	89.9	Confident	94.8	Very high	133 Å²	133	66.9 Å²	66.9	58%	0.578	34%	0.338	S	S	*	.	T	Hydrogen-bonded Turn	trans	-52.5	-39.4	-175.3	-172.7	168.3	-176.8	165.1	0	113.2	Y77 E78	K71-Y77 HydrophobicContact CB-CD1 4.08Å; K71-Y77 HydrophobicContact CB-CE1 3.97Å; K71-Y77 HydrophobicContact CB-CE2 4.48Å; K71-Y77 HydrophobicContact CB-CG 4.37Å; K71-Y77 HydrophobicContact CD-CE1 4.49Å; K71-Y77 HydrophobicContact CG-CD1 3.92Å; K71-Y77 HydrophobicContact CG-CE1 4.1Å; K71-Y77 HydrophobicContact CG-CG 4.46Å; K71-E78 IonicContact NZ-OE1 3.61Å
72	D	90.7	Very high	94.7	Very high	153 Å²	153	73.8 Å²	73.8	82%	0.818	37%	0.368	S	S	*	.	T	Hydrogen-bonded Turn	trans	-87	-15.5	-175.5	-54.3	-38.5	0	0	0	113.7	C70	C70-D72 PolarHBondContact O-N 2.79Å; C70-D72 VanDerWaalsContact O-N 3.14Å
73	K	89.2	Confident	94.6	Very high	141 Å²	141	74.8 Å²	74.8	61%	0.613	37%	0.366	S	S	*	.	T	Hydrogen-bonded Turn	trans	-112.5	-21.5	-171.8	-62.3	-177.4	177	178.1	0	114.1	T68 C70 P75	T68-K73 HydrophobicContact CG2-CB 4.4Å; T68-K73 HydrophobicContact CG2-CD 3.96Å; C70-K73 HydrophobicContact CB-CB 4.17Å; C70-K73 HydrophobicContact CB-CG 4.41Å; C70-K73 PolarHBondContact O-N 3.43Å; K73-P75 WeakPolarHBondContact O-CD 3.32Å
74	L	92.7	Very high	94.5	Very high	15 Å²	15	73.2 Å²	73.2	8%	0.079	36%	0.361	C	S	.	.	S	Bend	trans	-95.6	114.8	-177.2	-174.2	64.3	0	0	0	110.3	I67 I69 C70 N76 Y77 K80 F84	I67-L74 HydrophobicContact CD1-CD1 4.17Å; I67-L74 HydrophobicContact CG1-CD1 4.23Å; I69-L74 HydrophobicContact CG2-CD2 4.18Å; C70-L74 WeakPolarHBondContact O-CB 3.49Å; C70-L74 PolarHBondContact O-N 2.81Å; L74-N76 PolarHBondContact O-N 3.45Å; L74-Y77 HydrophobicContact CB-CD2 4.04Å; L74-Y77 HydrophobicContact CD2-CD2 3.96Å; L74-Y77 WeakPolarHBondContact O-CB 3.42Å; L74-Y77 PolarHBondContact O-N 2.89Å; L74-K80 HydrophobicContact CD1-CD 3.8Å; L74-K80 HydrophobicContact CD2-CB 4.01Å; L74-K80 HydrophobicContact CD2-CD 3.82Å; L74-K80 HydrophobicContact CG-CD 3.78Å; L74-F84 HydrophobicContact CD2-CE2 4.47Å
75	P	94.4	Very high	94.5	Very high	93 Å²	93	72.9 Å²	72.9	60%	0.604	36%	0.357	S	S	*	.	T	Hydrogen-bonded Turn	trans	-59	137.1	172.6	-23.1	34.4	0	0	0	111	K73 Y77 K80	K73-P75 WeakPolarHBondContact O-CD 3.32Å; P75-Y77 VanDerWaalsContact C-N 3.25Å; P75-Y77 PolarHBondContact O-N 2.99Å; P75-K80 WeakPolarHBondContact O-CD 3.36Å; P75-K80 VanDerWaalsContact O-CE 3.3Å; P75-K80 WeakPolarHBondContact O-CE 3.5Å
76	N	94.3	Very high	94.5	Very high	109 Å²	109	75.7 Å²	75.7	58%	0.583	37%	0.369	S	S	*	.	T	Hydrogen-bonded Turn	trans	54.1	39.8	-175	-57	-2.9	0	0	0	113	L74 E78 E79 K80	L74-N76 PolarHBondContact O-N 3.45Å; N76-E78 VanDerWaalsContact C-N 3.34Å; N76-E78 PolarHBondContact O-N 2.8Å; N76-E79 HydrophobicContact CB-CB 4.39Å; N76-E79 PolarHBondContact O-N 3.21Å; N76-E79 VanDerWaalsContact O-N 3.12Å; N76-K80 PolarHBondContact O-N 3.47Å
77	Y	92.9	Very high	94.6	Very high	15 Å²	15	74 Å²	74	6%	0.059	36%	0.359	C	S	.	.	H	α-helix	trans	-46.1	-52.9	-177.5	175.2	-99.5	0	0	0	113.1	I69 K71 L74 P75 E79 K80 I81	I69-Y77 HydrophobicContact CG2-CE2 4.11Å; K71-Y77 HydrophobicContact CB-CD1 4.08Å; K71-Y77 HydrophobicContact CB-CE1 3.97Å; K71-Y77 HydrophobicContact CB-CE2 4.48Å; K71-Y77 HydrophobicContact CB-CG 4.37Å; K71-Y77 HydrophobicContact CD-CE1 4.49Å; K71-Y77 HydrophobicContact CG-CD1 3.92Å; K71-Y77 HydrophobicContact CG-CE1 4.1Å; K71-Y77 HydrophobicContact CG-CG 4.46Å; L74-Y77 HydrophobicContact CB-CD2 4.04Å; L74-Y77 HydrophobicContact CD2-CD2 3.96Å; L74-Y77 WeakPolarHBondContact O-CB 3.42Å; L74-Y77 PolarHBondContact O-N 2.89Å; P75-Y77 VanDerWaalsContact C-N 3.25Å; P75-Y77 PolarHBondContact O-N 2.99Å; Y77-E79 VanDerWaalsContact C-N 3.3Å; Y77-E79 PolarHBondContact O-N 2.99Å; Y77-K80 PolarHBondContact O-N 2.91Å; Y77-I81 HydrophobicContact CD1-CD1 4.14Å; Y77-I81 HydrophobicContact CD1-CG2 4.45Å; Y77-I81 HydrophobicContact CD2-CG2 3.96Å; Y77-I81 HydrophobicContact CE1-CD1 3.67Å; Y77-I81 HydrophobicContact CE1-CG2 4.15Å; Y77-I81 HydrophobicContact CE2-CG2 3.61Å; Y77-I81 HydrophobicContact CG-CG2 4.37Å; Y77-I81 WeakPolarHBondContact O-CG1 3.44Å; Y77-I81 WeakPolarHBondContact O-CG2 3.3Å; Y77-I81 PolarHBondContact O-N 3.14Å
78	E	92.6	Very high	94.6	Very high	91 Å²	91	73.2 Å²	73.2	43%	0.425	36%	0.355	S	S	.	.	H	α-helix	trans	-63.4	-32.7	-175.8	-62.2	-65.4	168.8	0	0	113.2	K71 N76 I81 K82	K71-E78 IonicContact NZ-OE1 3.61Å; N76-E78 VanDerWaalsContact C-N 3.34Å; N76-E78 PolarHBondContact O-N 2.8Å; E78-I81 WeakPolarHBondContact O-CG1 3.11Å; E78-K82 WeakPolarHBondContact O-CD 3.47Å; E78-K82 VanDerWaalsContact O-CG 3.28Å; E78-K82 WeakPolarHBondContact O-CG 3.36Å
79	E	94.3	Very high	94.7	Very high	134 Å²	134	71.4 Å²	71.4	63%	0.626	34%	0.344	S	S	*	.	H	α-helix	trans	-76.7	-43.2	175.2	-66.7	176.3	170.3	0	0	110.9	N76 Y77 K82 M83	N76-E79 HydrophobicContact CB-CB 4.39Å; N76-E79 PolarHBondContact O-N 3.21Å; N76-E79 VanDerWaalsContact O-N 3.12Å; Y77-E79 VanDerWaalsContact C-N 3.3Å; Y77-E79 PolarHBondContact O-N 2.99Å; E79-K82 PolarHBondContact O-N 2.9Å; E79-M83 PolarHBondContact O-N 2.81Å
80	K	93.6	Very high	94.8	Very high	71 Å²	71	71.8 Å²	71.8	31%	0.309	35%	0.346	S	S	.	.	H	α-helix	trans	-64.3	-43.6	-179.6	-78.2	-178.1	179.5	-92.2	0	112.4	L74 P75 N76 Y77 K82 M83 F84	L74-K80 HydrophobicContact CD1-CD 3.8Å; L74-K80 HydrophobicContact CD2-CB 4.01Å; L74-K80 HydrophobicContact CD2-CD 3.82Å; L74-K80 HydrophobicContact CG-CD 3.78Å; P75-K80 WeakPolarHBondContact O-CD 3.36Å; P75-K80 VanDerWaalsContact O-CE 3.3Å; P75-K80 WeakPolarHBondContact O-CE 3.5Å; N76-K80 PolarHBondContact O-N 3.47Å; Y77-K80 PolarHBondContact O-N 2.91Å; K80-K82 VanDerWaalsContact C-N 3.27Å; K80-K82 PolarHBondContact O-N 3.02Å; K80-M83 PolarHBondContact O-N 2.88Å; K80-F84 HydrophobicContact CB-CE2 3.99Å; K80-F84 HydrophobicContact CB-CZ 4.13Å; K80-F84 WeakPolarHBondContact O-CB 3.44Å; K80-F84 WeakPolarHBondContact O-CD2 3.44Å; K80-F84 WeakPolarHBondContact O-CG 3.48Å; K80-F84 PolarHBondContact O-N 3.24Å
81	I	94.4	Very high	95	Very high	29 Å²	29	73.9 Å²	73.9	15%	0.149	36%	0.355	C	S	.	.	H	α-helix	trans	-64	-34.7	178.2	64.7	179.9	0	0	0	111.9	Y77 E78 Y85	Y77-I81 HydrophobicContact CD1-CD1 4.14Å; Y77-I81 HydrophobicContact CD1-CG2 4.45Å; Y77-I81 HydrophobicContact CD2-CG2 3.96Å; Y77-I81 HydrophobicContact CE1-CD1 3.67Å; Y77-I81 HydrophobicContact CE1-CG2 4.15Å; Y77-I81 HydrophobicContact CE2-CG2 3.61Å; Y77-I81 HydrophobicContact CG-CG2 4.37Å; Y77-I81 WeakPolarHBondContact O-CG1 3.44Å; Y77-I81 WeakPolarHBondContact O-CG2 3.3Å; Y77-I81 PolarHBondContact O-N 3.14Å; E78-I81 WeakPolarHBondContact O-CG1 3.11Å; I81-Y85 WeakPolarHBondContact O-CB 3.37Å; I81-Y85 PolarHBondContact O-N 3.36Å; I81-Y85 VanDerWaalsContact O-N 3.1Å
82	K	94.3	Very high	95.3	Very high	148 Å²	148	71 Å²	71	64%	0.643	35%	0.346	S	S	*	.	H	α-helix	trans	-67.1	-46.2	174.7	-72.2	174.9	-175	179.7	0	110.8	E78 E79 K80 F84 Y85 E86	E78-K82 WeakPolarHBondContact O-CD 3.47Å; E78-K82 VanDerWaalsContact O-CG 3.28Å; E78-K82 WeakPolarHBondContact O-CG 3.36Å; E79-K82 PolarHBondContact O-N 2.9Å; K80-K82 VanDerWaalsContact C-N 3.27Å; K80-K82 PolarHBondContact O-N 3.02Å; K82-F84 VanDerWaalsContact C-N 3.33Å; K82-F84 PolarHBondContact O-N 2.78Å; K82-Y85 PolarHBondContact O-N 2.93Å; K82-E86 PolarHBondContact O-N 2.89Å
83	M	95.8	Very high	95.7	Very high	92 Å²	92	65.6 Å²	65.6	45%	0.453	32%	0.317	S	S	.	.	H	α-helix	trans	-60.6	-41.4	176.8	-176.5	-174.1	70.9	0	0	112.1	E79 K80 Y85	E79-M83 PolarHBondContact O-N 2.81Å; K80-M83 PolarHBondContact O-N 2.88Å; M83-Y85 VanDerWaalsContact C-N 3.3Å; M83-Y85 PolarHBondContact O-N 2.78Å
84	F	96.9	Very high	96.1	Very high	42 Å²	42	59.5 Å²	59.5	18%	0.184	29%	0.291	C	S	.	.	H	α-helix	trans	-66.1	-33.2	177	-62.1	-28.8	0	0	0	112.5	I67 I69 L74 K80 K82 H88 R134 F135	I67-F84 HydrophobicContact CD1-CZ 4.48Å; I69-F84 HydrophobicContact CD1-CD2 4.47Å; I69-F84 HydrophobicContact CD1-CE2 4.12Å; L74-F84 HydrophobicContact CD2-CE2 4.47Å; K80-F84 HydrophobicContact CB-CE2 3.99Å; K80-F84 HydrophobicContact CB-CZ 4.13Å; K80-F84 WeakPolarHBondContact O-CB 3.44Å; K80-F84 WeakPolarHBondContact O-CD2 3.44Å; K80-F84 WeakPolarHBondContact O-CG 3.48Å; K80-F84 PolarHBondContact O-N 3.24Å; K82-F84 VanDerWaalsContact C-N 3.33Å; K82-F84 PolarHBondContact O-N 2.78Å; F84-H88 PolarHBondContact O-CE1 2.85Å; F84-R134 WeakPolarHBondContact O-CA 3.3Å; F84-F135 CarbonylContact C-O 3.55Å; F84-F135 HydrophobicContact CB-CB 4.29Å; F84-F135 HydrophobicContact CB-CD1 4.12Å; F84-F135 HydrophobicContact CD2-CD1 4.24Å; F84-F135 HydrophobicContact CG-CD1 4.44Å; F84-F135 PolarHBondContact O-N 3.2Å
85	Y	97.7	Very high	96.4	Very high	58 Å²	58	58.9 Å²	58.9	23%	0.227	29%	0.287	C	S	.	.	H	α-helix	trans	-87.9	-21.6	-176.2	-165.8	-112.5	0	0	0	114.3	P14 I81 K82 M83 E87 R134 F135 T136	P14-Y85 HydrophobicContact CB-CD1 4.39Å; P14-Y85 HydrophobicContact CB-CE1 3.58Å; P14-Y85 HydrophobicContact CB-CE2 3.78Å; P14-Y85 WeakPolarHBondContact CB-OH 3.39Å; P14-Y85 HydrophobicContact CG-CE1 4.15Å; I81-Y85 WeakPolarHBondContact O-CB 3.37Å; I81-Y85 PolarHBondContact O-N 3.36Å; I81-Y85 VanDerWaalsContact O-N 3.1Å; K82-Y85 PolarHBondContact O-N 2.93Å; M83-Y85 VanDerWaalsContact C-N 3.3Å; M83-Y85 PolarHBondContact O-N 2.78Å; Y85-E87 PolarHBondContact O-N 2.92Å; Y85-R134 HydrophobicContact CD2-CG 4.3Å; Y85-R134 HydrophobicContact CE2-CG 4.3Å; Y85-R134 VanDerWaalsContact O-CB 3.28Å; Y85-R134 WeakPolarHBondContact O-CB 3.39Å; Y85-R134 WeakPolarHBondContact O-CD 3.33Å; Y85-R134 PolarHBondContact OH-NH1 3.05Å; Y85-R134 PolarHBondContact OH-NH2 3.19Å; Y85-F135 WeakPolarHBondContact CA-O 3.25Å; Y85-F135 PolarHBondContact N-O 2.86Å; Y85-T136 HydrophobicContact CD2-CG2 3.99Å; Y85-T136 HydrophobicContact CE2-CG2 3.83Å
86	E	98.2	Very high	96.6	Very high	106 Å²	106	55.5 Å²	55.5	50%	0.495	26%	0.262	S	S	.	.	S	Bend	trans	-59	134.5	170.9	-165.2	66	-166.1	0	0	109.5	K82 H88 N159	K82-E86 PolarHBondContact O-N 2.89Å; E86-H88 PolarHBondContact O-N 2.85Å; E86-H88 PolarHBondContact O-ND1 2.93Å; E86-N159 HydrophobicContact CG-CB 4.28Å; E86-N159 WeakPolarHBondContact CG-ND2 3.09Å
87	E	98.7	Very high	96.8	Very high	31 Å²	31	50.3 Å²	50.3	15%	0.145	24%	0.235	C	C	.	.			trans	-65.5	121	179.6	175.2	173.2	-167.2	0	0	110.3	Y85 R108 W114 Y132 N159 R160	Y85-E87 PolarHBondContact O-N 2.92Å; E87-R108 WeakPolarHBondContact OE1-CG 3.15Å; E87-R108 IonicContact OE1-CZ 3.52Å; E87-R108 IonicContact OE1-NE 3.74Å; E87-R108 PolarHBondContact OE1-NE 3.3Å; E87-R108 IonicContact OE1-NH2 2.77Å; E87-R108 PolarHBondContact OE1-NH2 3.01Å; E87-R108 IonicContact OE2-CZ 3.18Å; E87-R108 IonicContact OE2-NE 3.48Å; E87-R108 IonicContact OE2-NH2 3.38Å; E87-R108 PolarHBondContact OE2-NH2 3.32Å; E87-W114 HydrophobicContact CB-CH2 4.13Å; E87-W114 HydrophobicContact CB-CZ2 4.06Å; E87-W114 VanDerWaalsContact CD-CZ2 3.44Å; E87-W114 HydrophobicContact CG-CH2 3.7Å; E87-W114 HydrophobicContact CG-CZ2 3.88Å; E87-W114 WeakPolarHBondContact OE2-CZ2 3.49Å; E87-Y132 HydrophobicContact CG-CD1 4.3Å; E87-Y132 HydrophobicContact CG-CG 4.48Å; E87-N159 WeakPolarHBondContact O-CA 3.49Å; E87-R160 VanDerWaalsContact CD-CD 3.4Å; E87-R160 HydrophobicContact CG-CB 3.99Å; E87-R160 PolarHBondContact O-N 2.94Å; E87-R160 VanDerWaalsContact OE1-CD 3.25Å; E87-R160 WeakPolarHBondContact OE1-CD 3.34Å; E87-R160 IonicContact OE1-CZ 2.88Å; E87-R160 IonicContact OE1-NE 3.76Å; E87-R160 IonicContact OE1-NH1 2.78Å; E87-R160 PolarHBondContact OE1-NH1 2.83Å
88	H	98.8	Very high	97.1	Very high	6 Å²	6	49.7 Å²	49.7	3%	0.028	23%	0.232	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-144.6	172.9	-175.2	63.2	-82	0	0	0	112.6	F84 E86 H90 Y132 H133 A157 Y158	F84-H88 PolarHBondContact O-CE1 2.85Å; E86-H88 PolarHBondContact O-N 2.85Å; E86-H88 PolarHBondContact O-ND1 2.93Å; H88-H90 AromaticContact CD2-CE1 3.77Å; H88-H90 AromaticContact CD2-NE2 3.47Å; H88-H90 PolarHBondContact CD2-NE2 3.01Å; H88-H90 AromaticContact NE2-NE2 3.38Å; H88-H90 PolarHBondContact NE2-NE2 3.36Å; H88-Y132 WeakPolarHBondContact O-CA 3.32Å; H88-H133 PolarHBondContact N-O 3.18Å; H88-H133 AromaticContact NE2-NE2 3.62Å; H88-H133 PolarHBondContact O-N 3.19Å; H88-H133 PolarHBondContact O-ND1 3.37Å; H88-A157 HydrophobicContact CB-CB 4.08Å; H88-Y158 VanDerWaalsContact CA-O 3.29Å; H88-Y158 WeakPolarHBondContact CA-O 3.11Å; H88-Y158 WeakPolarHBondContact CB-O 3.48Å
89	L	98.8	Very high	97.4	Very high	0 Å²	0	45.8 Å²	45.8	0%	0	21%	0.214	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-130.8	166.3	166.8	65.1	75.9	0	0	0	111.2	L91 I131 Y132 Y158 A162 F165 R168	L89-L91 HydrophobicContact CD1-CD2 4.2Å; L89-I131 WeakPolarHBondContact CB-O 3.29Å; L89-Y132 HydrophobicContact CB-CD1 4.17Å; L89-Y132 HydrophobicContact CB-CE1 4.34Å; L89-Y132 HydrophobicContact CD2-CD1 4.21Å; L89-Y132 HydrophobicContact CD2-CE1 3.67Å; L89-Y132 HydrophobicContact CG-CD1 4.46Å; L89-Y132 HydrophobicContact CG-CE1 4.13Å; L89-Y158 HydrophobicContact CD1-CD2 4.33Å; L89-Y158 PolarHBondContact N-O 2.86Å; L89-Y158 PolarHBondContact O-N 2.73Å; L89-A162 HydrophobicContact CD1-CB 4.23Å; L89-A162 HydrophobicContact CD2-CB 3.72Å; L89-A162 HydrophobicContact CG-CB 3.8Å; L89-F165 HydrophobicContact CD1-CD2 4.29Å; L89-R168 HydrophobicContact CD2-CB 4.01Å; L89-R168 HydrophobicContact CD2-CG 4.28Å
90	H	98.4	Very high	97.6	Very high	18 Å²	18	43 Å²	43	8%	0.083	20%	0.203	C	C	.	.			trans	-120.3	157.5	170.1	-65.7	-60.1	0	0	0	110.6	H88 D92 E94 G130 H133 T156	H88-H90 AromaticContact CD2-CE1 3.77Å; H88-H90 AromaticContact CD2-NE2 3.47Å; H88-H90 PolarHBondContact CD2-NE2 3.01Å; H88-H90 AromaticContact NE2-NE2 3.38Å; H88-H90 PolarHBondContact NE2-NE2 3.36Å; H90-D92 VanDerWaalsContact C-N 3.32Å; H90-D92 WeakPolarHBondContact CB-O 3.32Å; H90-E94 IonicContact CD2-OE2 2.75Å; H90-E94 PolarHBondContact CD2-OE2 3.27Å; H90-E94 IonicContact NE2-OE2 3.66Å; H90-E94 PolarHBondContact NE2-OE2 3.15Å; H90-G130 PolarHBondContact O-N 2.79Å; H90-H133 AromaticContact CD2-CE1 3.52Å; H90-H133 AromaticContact CD2-NE2 3.58Å; H90-H133 AromaticContact NE2-NE2 3.93Å; H90-T156 PolarHBondContact ND1-O 3.43Å
91	L	98.1	Very high	97.8	Very high	66 Å²	66	40.4 Å²	40.4	35%	0.346	20%	0.198	S	C	.	.	S	Bend	trans	-84.7	-13	175.1	-53.2	-175.8	0	0	0	112.5	L89 A129 Y158 F165 A167	L89-L91 HydrophobicContact CD1-CD2 4.2Å; L91-A129 WeakPolarHBondContact O-CB 3.49Å; L91-Y158 HydrophobicContact CD1-CE2 3.86Å; L91-Y158 HydrophobicContact CD2-CD2 4.37Å; L91-Y158 HydrophobicContact CD2-CE2 4.28Å; L91-Y158 HydrophobicContact CG-CD2 4.24Å; L91-Y158 HydrophobicContact CG-CE2 3.77Å; L91-F165 HydrophobicContact CD1-CD1 4.13Å; L91-F165 HydrophobicContact CD1-CE1 4.2Å; L91-F165 HydrophobicContact CD2-CB 3.73Å; L91-F165 HydrophobicContact CD2-CD1 3.59Å; L91-F165 HydrophobicContact CD2-CD2 4.15Å; L91-F165 HydrophobicContact CD2-CE1 4.23Å; L91-F165 HydrophobicContact CD2-CG 3.55Å; L91-F165 HydrophobicContact CG-CD1 4.5Å; L91-A167 HydrophobicContact CB-CB 4.5Å; L91-A167 HydrophobicContact CD2-CB 4.04Å
92	D	97.3	Very high	98	Very high	73 Å²	73	39.1 Å²	39.1	39%	0.39	19%	0.191	S	C	.	.	S	Bend	trans	-120.3	165.7	175.2	-61.6	-77.6	0	0	0	109.7	H90 F149	H90-D92 VanDerWaalsContact C-N 3.32Å; H90-D92 WeakPolarHBondContact CB-O 3.32Å; D92-F149 HydrophobicContact CB-CE1 4.22Å
93	D	97.9	Very high	98.2	Very high	39 Å²	39	32 Å²	32	21%	0.209	16%	0.16	C	C	.	.			trans	-62.2	135.2	174.2	-79	2.8	0	0	0	111.1	R59 I95 T126 L127 P128 A129	R59-D93 IonicContact NH2-OD2 3.42Å; D93-I95 HydrophobicContact CB-CD1 3.94Å; D93-I95 HydrophobicContact CB-CG1 4.14Å; D93-T126 HydrophobicContact CB-CG2 3.9Å; D93-T126 WeakPolarHBondContact OD2-CG2 3.49Å; D93-L127 WeakPolarHBondContact CA-O 3.46Å; D93-P128 WeakPolarHBondContact OD1-CA 3.34Å; D93-A129 PolarHBondContact OD1-N 2.67Å
94	E	98.5	Very high	98.4	Very high	14 Å²	14	28.2 Å²	28.2	7%	0.065	14%	0.141	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-91.9	107.4	168.7	162.2	134.2	171.7	0	0	109.4	H90 R96 F105 T126 L127 H133	H90-E94 IonicContact CD2-OE2 2.75Å; H90-E94 PolarHBondContact CD2-OE2 3.27Å; H90-E94 IonicContact NE2-OE2 3.66Å; H90-E94 PolarHBondContact NE2-OE2 3.15Å; E94-R96 VanDerWaalsContact CD-CZ 3.41Å; E94-R96 HydrophobicContact CG-CG 4.25Å; E94-R96 IonicContact OE1-CZ 2.66Å; E94-R96 VanDerWaalsContact OE1-CZ 3.27Å; E94-R96 IonicContact OE1-NE 3.63Å; E94-R96 PolarHBondContact OE1-NE 2.9Å; E94-R96 IonicContact OE1-NH2 3.3Å; E94-R96 PolarHBondContact OE1-NH2 2.91Å; E94-R96 IonicContact OE2-CZ 2.81Å; E94-R96 IonicContact OE2-NH1 3.75Å; E94-R96 IonicContact OE2-NH2 3.62Å; E94-R96 PolarHBondContact OE2-NH2 3.48Å; E94-F105 WeakPolarHBondContact OE1-CE1 3.43Å; E94-T126 WeakPolarHBondContact O-CA 3.39Å; E94-L127 HydrophobicContact CB-CB 4.17Å; E94-L127 HydrophobicContact CG-CD1 4.3Å; E94-L127 PolarHBondContact N-O 3.45Å; E94-L127 PolarHBondContact O-N 2.98Å; E94-H133 IonicContact OE2-NE2 3.41Å
95	I	98.6	Very high	98.5	Very high	1 Å²	1	26.4 Å²	26.4	1%	0.005	13%	0.133	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-110.3	127.2	-178.8	-48.7	118.9	0	0	0	110.8	Y61 D93 M124 I125 T126 L148	Y61-I95 HydrophobicContact CD1-CD1 3.68Å; Y61-I95 HydrophobicContact CD1-CG1 4.3Å; Y61-I95 HydrophobicContact CD2-CG2 4.32Å; Y61-I95 HydrophobicContact CE1-CD1 3.41Å; Y61-I95 VanDerWaalsContact CE1-CD1 3.41Å; Y61-I95 HydrophobicContact CE1-CG1 3.71Å; Y61-I95 HydrophobicContact CE2-CG1 4.39Å; Y61-I95 HydrophobicContact CE2-CG2 3.97Å; Y61-I95 HydrophobicContact CG-CD1 4.47Å; D93-I95 HydrophobicContact CB-CD1 3.94Å; D93-I95 HydrophobicContact CB-CG1 4.14Å; I95-M124 HydrophobicContact CG2-CE 3.59Å; I95-I125 WeakPolarHBondContact CA-O 3.39Å; I95-T126 HydrophobicContact CG1-CG2 3.89Å; I95-L148 HydrophobicContact CB-CB 3.99Å; I95-L148 VanDerWaalsContact CD1-O 3.29Å; I95-L148 WeakPolarHBondContact CD1-O 3.37Å; I95-L148 HydrophobicContact CG2-CB 3.84Å; I95-L148 HydrophobicContact CG2-CD1 3.95Å; I95-L148 HydrophobicContact CG2-CG 4.42Å; I95-L148 PolarHBondContact O-N 3.39Å
96	R	98.8	Very high	98.5	Very high	23 Å²	23	23.7 Å²	23.7	9%	0.087	12%	0.122	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-137.5	132.9	-177.1	-61.1	-69.3	-176.3	-82.4	-7.6	110.9	E94 F105 M124 I125 M146	E94-R96 VanDerWaalsContact CD-CZ 3.41Å; E94-R96 HydrophobicContact CG-CG 4.25Å; E94-R96 IonicContact OE1-CZ 2.66Å; E94-R96 VanDerWaalsContact OE1-CZ 3.27Å; E94-R96 IonicContact OE1-NE 3.63Å; E94-R96 PolarHBondContact OE1-NE 2.9Å; E94-R96 IonicContact OE1-NH2 3.3Å; E94-R96 PolarHBondContact OE1-NH2 2.91Å; E94-R96 IonicContact OE2-CZ 2.81Å; E94-R96 IonicContact OE2-NH1 3.75Å; E94-R96 IonicContact OE2-NH2 3.62Å; E94-R96 PolarHBondContact OE2-NH2 3.48Å; R96-F105 HydrophobicContact CB-CE2 4.45Å; R96-F105 HydrophobicContact CB-CZ 4.08Å; R96-F105 HydrophobicContact CG-CE1 4.26Å; R96-F105 HydrophobicContact CG-CZ 3.71Å; R96-M124 CarbonylContact O-C 3.54Å; R96-M124 VanDerWaalsContact O-CA 3.3Å; R96-M124 WeakPolarHBondContact O-CA 3.49Å; R96-I125 HydrophobicContact CB-CG2 4.14Å; R96-I125 PolarHBondContact N-O 2.97Å; R96-I125 PolarHBondContact O-N 3.39Å; R96-M146 WeakPolarHBondContact CA-O 3.19Å
97	Y	98.9	Very high	98.6	Very high	0 Å²	0	18.6 Å²	18.6	0%	0	10%	0.098	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-123.1	115	173.2	172.8	-144.9	0	0	0	109.9	L41 D42 A43 L52 L99 M124 A145 M146	L41-Y97 HydrophobicContact CB-CE2 3.82Å; L41-Y97 WeakPolarHBondContact CB-OH 3.36Å; L41-Y97 HydrophobicContact CD1-CE1 4.27Å; L41-Y97 HydrophobicContact CD1-CE2 4.1Å; D42-Y97 PolarHBondContact O-OH 2.78Å; A43-Y97 WeakPolarHBondContact CA-OH 3.43Å; A43-Y97 HydrophobicContact CB-CE2 4.46Å; A43-Y97 PolarHBondContact N-OH 3.18Å; A43-Y97 VanDerWaalsContact N-OH 3.13Å; L52-Y97 HydrophobicContact CD1-CD1 4.33Å; L52-Y97 HydrophobicContact CD2-CD1 4.3Å; L52-Y97 HydrophobicContact CD2-CE1 4.16Å; Y97-L99 HydrophobicContact CD1-CD2 3.6Å; Y97-L99 HydrophobicContact CE1-CD2 3.6Å; Y97-L99 HydrophobicContact CG-CD2 4.21Å; Y97-L99 PolarHBondContact O-N 3Å; Y97-M124 HydrophobicContact CD2-CB 3.81Å; Y97-M124 HydrophobicContact CG-CB 4.24Å; Y97-A145 CarbonylContact O-C 3.53Å; Y97-A145 WeakPolarHBondContact O-CA 3.3Å; Y97-M146 HydrophobicContact CD1-CB 4.33Å; Y97-M146 HydrophobicContact CD1-CE 4.26Å; Y97-M146 HydrophobicContact CD1-SD 4.27Å; Y97-M146 PolarHBondContact N-O 3.42Å; Y97-M146 PolarHBondContact O-N 2.83Å
98	I	98.8	Very high	98.6	Very high	2 Å²	2	19.3 Å²	19.3	1%	0.01	10%	0.1	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-78.3	115.2	-175.5	-52	-54.5	0	0	0	109.9	D100 M119 E120 G122 D123 A145	I98-D100 WeakPolarHBondContact CG2-O 3.43Å; I98-M119 HydrophobicContact CD1-CB 4.41Å; I98-M119 HydrophobicContact CG1-CB 3.86Å; I98-M119 HydrophobicContact CG1-CE 4.34Å; I98-E120 WeakPolarHBondContact CB-O 3.34Å; I98-G122 PolarHBondContact O-N 2.81Å; I98-D123 PolarHBondContact N-O 3.22Å; I98-A145 HydrophobicContact CD1-CB 4.09Å
99	L	98.8	Very high	98.5	Very high	8 Å²	8	19.5 Å²	19.5	4%	0.042	10%	0.101	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-90.4	-31.8	179.7	-56	-175.4	0	0	0	112.1	Y46 I66 Y97 K121 K144 M146	Y46-L99 HydrophobicContact CD1-CD1 4.23Å; Y46-L99 HydrophobicContact CD1-CD2 4.1Å; Y46-L99 HydrophobicContact CD2-CD1 3.89Å; Y46-L99 HydrophobicContact CD2-CD2 4.25Å; Y46-L99 HydrophobicContact CE1-CD1 4.38Å; Y46-L99 HydrophobicContact CE2-CD1 4.04Å; Y46-L99 HydrophobicContact CG-CD1 4Å; Y46-L99 HydrophobicContact CG-CD2 3.69Å; Y46-L99 HydrophobicContact CG-CG 4.44Å; I66-L99 HydrophobicContact CD1-CD1 3.98Å; I66-L99 HydrophobicContact CG1-CD1 4.16Å; I66-L99 HydrophobicContact CG2-CD1 4.28Å; Y97-L99 HydrophobicContact CD1-CD2 3.6Å; Y97-L99 HydrophobicContact CE1-CD2 3.6Å; Y97-L99 HydrophobicContact CG-CD2 4.21Å; Y97-L99 PolarHBondContact O-N 3Å; L99-K121 WeakPolarHBondContact O-CE 3.49Å; L99-K121 WeakPolarHBondContact O-CG 3.25Å; L99-K144 HydrophobicContact CB-CB 4.49Å; L99-K144 HydrophobicContact CB-CD 4.16Å; L99-K144 HydrophobicContact CB-CG 4.17Å; L99-K144 HydrophobicContact CD1-CD 4.48Å; L99-K144 HydrophobicContact CD1-CG 4.45Å; L99-K144 PolarHBondContact N-O 3.16Å; L99-M146 HydrophobicContact CD1-CB 4.13Å; L99-M146 HydrophobicContact CD2-CB 4.26Å; L99-M146 HydrophobicContact CD2-CE 4.39Å; L99-M146 HydrophobicContact CG-CB 4.22Å
100	D	98.6	Very high	98.4	Very high	75 Å²	75	23.3 Å²	23.3	40%	0.401	12%	0.117	S	C	.	.	E	Extended strand (participates in β ladder)	trans	-159	159	176.6	-161.2	7	0	0	0	110.8	I98 Y142 K144	I98-D100 WeakPolarHBondContact CG2-O 3.43Å; D100-Y142 HydrophobicContact CB-CE1 3.93Å; D100-K144 HydrophobicContact CB-CB 3.94Å; D100-K144 PolarHBondContact N-O 2.67Å; D100-K144 PolarHBondContact O-N 3.18Å
101	G	98.3	Very high	98.4	Very high	18 Å²	18	28.4 Å²	28.4	19%	0.186	14%	0.141	C	C	.	.	E	Extended strand (participates in β ladder)	trans	68.7	-153.3	-176.7	0	0	0	0	0	113.7	K121 Y142	G101-K121 PolarHBondContact O-N 2.54Å; G101-Y142 WeakPolarHBondContact CA-O 3.49Å
102	S	98.8	Very high	98.4	Very high	1 Å²	1	28.1 Å²	28.1	1%	0.007	14%	0.14	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-161.4	164	-174.2	44.3	0	0	0	0	113.4	M119 D138 K140 Y142	S102-M119 VanDerWaalsContact CA-O 3.23Å; S102-M119 WeakPolarHBondContact CA-O 3.33Å; S102-M119 WeakPolarHBondContact CB-O 3.45Å; S102-D138 WeakPolarHBondContact CB-OD2 3.41Å; S102-D138 PolarHBondContact OG-OD2 3.27Å; S102-K140 PolarHBondContact OG-NZ 2.9Å; S102-Y142 PolarHBondContact N-O 2.9Å
103	G	98.5	Very high	98.4	Very high	0 Å²	0	29.6 Å²	29.6	0%	0	14%	0.143	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-173.2	178.5	176.5	0	0	0	0	0	112.8	M119 T136	G103-M119 PolarHBondContact N-O 3.29Å; G103-M119 PolarHBondContact O-N 3.06Å; G103-T136 CarbonylContact C-O 3.48Å; G103-T136 WeakPolarHBondContact CA-O 3.35Å
104	Y	98.8	Very high	98.4	Very high	12 Å²	12	29.6 Å²	29.6	5%	0.047	14%	0.14	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-113.8	130.8	-179.6	-58.5	-61.9	0	0	0	110.9	W5 R15 R116 I117 F118 F135 T136 D138	W5-Y104 HydrophobicContact CH2-CD1 4.4Å; W5-Y104 AromaticContact CH2-CE1 3.74Å; W5-Y104 HydrophobicContact CH2-CE1 3.74Å; W5-Y104 HydrophobicContact CZ2-CD1 4.47Å; W5-Y104 AromaticContact CZ2-CE1 3.88Å; W5-Y104 HydrophobicContact CZ2-CE1 3.88Å; R15-Y104 WeakPolarHBondContact O-CE2 3.38Å; Y104-R116 VanDerWaalsContact CD1-CD 3.5Å; Y104-R116 HydrophobicContact CD1-CG 3.53Å; Y104-R116 HydrophobicContact CE1-CG 4.18Å; Y104-R116 HydrophobicContact CG-CG 3.92Å; Y104-I117 WeakPolarHBondContact CA-O 3.17Å; Y104-F118 HydrophobicContact CD1-CB 3.95Å; Y104-F118 AromaticContact CD1-CD2 3.65Å; Y104-F118 HydrophobicContact CD1-CD2 3.65Å; Y104-F118 HydrophobicContact CD1-CG 4.22Å; Y104-F118 HydrophobicContact CE1-CB 3.79Å; Y104-F118 AromaticContact CE1-CD2 3.2Å; Y104-F118 HydrophobicContact CE1-CD2 3.2Å; Y104-F118 AromaticContact CE1-CE2 3.96Å; Y104-F118 HydrophobicContact CE1-CE2 3.96Å; Y104-F118 AromaticContact CE1-CG 3.73Å; Y104-F118 HydrophobicContact CE1-CG 3.73Å; Y104-F118 AromaticContact CZ-CD2 3.94Å; Y104-F135 WeakPolarHBondContact O-CA 3.29Å; Y104-F135 VanDerWaalsContact O-CD2 3.25Å; Y104-F135 WeakPolarHBondContact O-CD2 3.28Å; Y104-T136 HydrophobicContact CD2-CG2 4.06Å; Y104-T136 PolarHBondContact N-O 3.43Å; Y104-T136 PolarHBondContact O-N 2.87Å; Y104-D138 HydrophobicContact CD2-CB 4.19Å; Y104-D138 HydrophobicContact CE2-CB 3.51Å
105	F	98.9	Very high	98.4	Very high	4 Å²	4	29 Å²	29	2%	0.018	14%	0.137	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-101.6	119.8	158	-72.1	-88.6	0	0	0	107.9	E94 R96 I117 M119 I125 L127 R134 F135	E94-F105 WeakPolarHBondContact OE1-CE1 3.43Å; R96-F105 HydrophobicContact CB-CE2 4.45Å; R96-F105 HydrophobicContact CB-CZ 4.08Å; R96-F105 HydrophobicContact CG-CE1 4.26Å; R96-F105 HydrophobicContact CG-CZ 3.71Å; F105-I117 PolarHBondContact N-O 3.44Å; F105-I117 WeakPolarHBondContact O-CB 3.43Å; F105-I117 PolarHBondContact O-N 3.27Å; F105-M119 HydrophobicContact CD2-CB 4.43Å; F105-M119 HydrophobicContact CD2-CG 3.72Å; F105-M119 HydrophobicContact CE2-CG 4.2Å; F105-I125 HydrophobicContact CD2-CG2 4.41Å; F105-I125 HydrophobicContact CE2-CG2 4.39Å; F105-L127 HydrophobicContact CD1-CD1 3.71Å; F105-L127 HydrophobicContact CE1-CD1 4.38Å; F105-L127 HydrophobicContact CG-CD1 4.37Å; F105-R134 WeakPolarHBondContact CA-O 3.4Å; F105-F135 HydrophobicContact CD1-CB 4.11Å; F105-F135 HydrophobicContact CD1-CD2 4.06Å; F105-F135 AromaticContact CD2-CD2 3.97Å; F105-F135 HydrophobicContact CD2-CD2 3.97Å; F105-F135 HydrophobicContact CD2-CE2 4.45Å; F105-F135 HydrophobicContact CE1-CB 3.9Å; F105-F135 AromaticContact CE1-CD2 3.68Å; F105-F135 HydrophobicContact CE1-CD2 3.68Å; F105-F135 HydrophobicContact CE1-CG 4.12Å; F105-F135 AromaticContact CE2-CD2 3.58Å; F105-F135 HydrophobicContact CE2-CD2 3.58Å; F105-F135 AromaticContact CE2-CE2 3.87Å; F105-F135 HydrophobicContact CE2-CE2 3.87Å; F105-F135 HydrophobicContact CG-CD2 4.2Å; F105-F135 HydrophobicContact CZ-CB 4.45Å; F105-F135 AromaticContact CZ-CD2 3.39Å; F105-F135 HydrophobicContact CZ-CD2 3.39Å; F105-F135 AromaticContact CZ-CE2 3.95Å; F105-F135 HydrophobicContact CZ-CE2 3.95Å; F105-F135 HydrophobicContact CZ-CG 4.17Å
106	D	98.8	Very high	98.5	Very high	0 Å²	0	28.9 Å²	28.9	0%	0	14%	0.137	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-97.6	133.4	171.6	-54.6	-27.2	0	0	0	108.3	M7 W114 I115 R116 H133 R134	M7-D106 HydrophobicContact SD-CB 4.32Å; D106-W114 HydrophobicContact CB-CD2 4.32Å; D106-W114 HydrophobicContact CB-CE3 3.64Å; D106-W114 HydrophobicContact CB-CZ3 3.92Å; D106-W114 WeakPolarHBondContact O-CZ3 3.39Å; D106-I115 CarbonylContact C-O 3.49Å; D106-I115 VanDerWaalsContact CA-O 3.26Å; D106-I115 WeakPolarHBondContact CA-O 3.32Å; D106-R116 WeakPolarHBondContact OD1-CA 3.33Å; D106-R116 WeakPolarHBondContact OD1-CB 3.17Å; D106-R116 WeakPolarHBondContact OD1-CG 3.4Å; D106-R116 IonicContact OD1-CZ 3.21Å; D106-R116 IonicContact OD1-NE 2.85Å; D106-R116 PolarHBondContact OD1-NE 2.88Å; D106-R116 IonicContact OD1-NH2 3.82Å; D106-R116 PolarHBondContact OD1-NH2 3.48Å; D106-R116 IonicContact OD2-CZ 3.86Å; D106-R116 IonicContact OD2-NE 3.7Å; D106-R116 IonicContact OD2-NH2 3.91Å; D106-R116 PolarHBondContact OD2-NH2 2.95Å; D106-H133 CarbonylContact O-C 3.52Å; D106-H133 WeakPolarHBondContact O-CA 3.49Å; D106-H133 VanDerWaalsContact O-CB 3.3Å; D106-H133 WeakPolarHBondContact O-CB 3.48Å; D106-R134 HydrophobicContact CB-CG 3.74Å; D106-R134 PolarHBondContact N-O 2.9Å; D106-R134 PolarHBondContact O-N 3.27Å; D106-R134 IonicContact OD2-CZ 3.36Å; D106-R134 IonicContact OD2-NE 2.67Å; D106-R134 PolarHBondContact OD2-NE 2.87Å; D106-R134 IonicContact OD2-NH2 2.7Å; D106-R134 PolarHBondContact OD2-NH2 3.13Å; D106-R134 VanDerWaalsContact OD2-NH2 3.13Å
107	V	98.9	Very high	98.5	Very high	0 Å²	0	27.9 Å²	27.9	0%	0	13%	0.133	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-128	149.3	178.2	-60	0	0	0	0	110.9	L34 I115 I117 L127 I131 H133	L34-V107 HydrophobicContact CD1-CG2 4.35Å; V107-I115 HydrophobicContact CG2-CB 4.11Å; V107-I115 PolarHBondContact N-O 2.99Å; V107-I115 PolarHBondContact O-N 2.94Å; V107-I117 HydrophobicContact CG1-CD1 4.2Å; V107-I117 HydrophobicContact CG2-CD1 4Å; V107-L127 HydrophobicContact CG1-CD1 4.4Å; V107-L127 HydrophobicContact CG1-CD2 3.86Å; V107-I131 HydrophobicContact CB-CD1 3.95Å; V107-I131 HydrophobicContact CG1-CD1 4.07Å; V107-H133 HydrophobicContact CG1-CB 4.02Å
108	R	98.7	Very high	98.5	Very high	46 Å²	46	29.1 Å²	29.1	17%	0.174	14%	0.139	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-78.7	132.3	172.1	-66.3	-66.3	-170.4	170	-3.1	111.1	E87 D112 K113 W114 Y132	E87-R108 WeakPolarHBondContact OE1-CG 3.15Å; E87-R108 IonicContact OE1-CZ 3.52Å; E87-R108 IonicContact OE1-NE 3.74Å; E87-R108 PolarHBondContact OE1-NE 3.3Å; E87-R108 IonicContact OE1-NH2 2.77Å; E87-R108 PolarHBondContact OE1-NH2 3.01Å; E87-R108 IonicContact OE2-CZ 3.18Å; E87-R108 IonicContact OE2-NE 3.48Å; E87-R108 IonicContact OE2-NH2 3.38Å; E87-R108 PolarHBondContact OE2-NH2 3.32Å; R108-D112 WeakPolarHBondContact CD-O 3.49Å; R108-D112 VanDerWaalsContact CD-OD1 3.25Å; R108-D112 WeakPolarHBondContact CD-OD1 3.33Å; R108-D112 WeakPolarHBondContact CG-OD1 3.32Å; R108-D112 IonicContact NE-OD1 3.36Å; R108-D112 PolarHBondContact NH1-O 3.29Å; R108-K113 WeakPolarHBondContact CA-O 3.38Å; R108-W114 HydrophobicContact CG-CE3 4.28Å; R108-W114 HydrophobicContact CG-CH2 4.17Å; R108-W114 HydrophobicContact CG-CZ3 3.98Å; R108-W114 VanDerWaalsContact CZ-NE1 3.33Å; R108-Y132 PolarHBondContact N-O 2.8Å; R108-Y132 VanDerWaalsContact N-O 3.14Å
109	D	98.3	Very high	98.5	Very high	10 Å²	10	29 Å²	29	5%	0.053	14%	0.138	C	C	.	.			trans	-78.2	-173.8	167.4	81.2	-6.6	0	0	0	112.4	Y6 L34 E111 D112 K113 I115	Y6-D109 HydrophobicContact CE1-CB 4.47Å; Y6-D109 WeakPolarHBondContact CE1-OD2 3.4Å; Y6-D109 VanDerWaalsContact CZ-OD2 3.28Å; Y6-D109 PolarHBondContact OH-OD2 3.33Å; L34-D109 HydrophobicContact CD1-CB 4.34Å; D109-E111 PolarHBondContact O-N 3.42Å; D109-E111 VanDerWaalsContact OD1-C 3.26Å; D109-E111 WeakPolarHBondContact OD1-CA 3.41Å; D109-E111 PolarHBondContact OD1-N 3.48Å; D109-D112 PolarHBondContact O-N 2.98Å; D109-D112 VanDerWaalsContact O-N 3.13Å; D109-D112 PolarHBondContact OD1-N 3.08Å; D109-K113 PolarHBondContact N-O 3.34Å; D109-K113 WeakPolarHBondContact OD1-CB 3.4Å; D109-K113 PolarHBondContact OD1-N 3.4Å; D109-I115 HydrophobicContact CB-CD1 3.68Å; D109-I115 HydrophobicContact CB-CG1 4.29Å
110	K	96.8	Very high	98.4	Very high	79 Å²	79	32.4 Å²	32.4	34%	0.343	15%	0.154	S	C	.	.	T	Hydrogen-bonded Turn	trans	-66.7	-26.2	-179	-68.4	-170.3	-179.2	-168.6	0	113	L34 D112 L175 T178	L34-K110 HydrophobicContact CD2-CG 4.03Å; K110-D112 VanDerWaalsContact C-N 3.29Å; K110-L175 WeakPolarHBondContact CE-O 3.44Å; K110-L175 HydrophobicContact CG-CD2 4.31Å; K110-L175 PolarHBondContact NZ-O 2.66Å; K110-T178 PolarHBondContact NZ-O 3.18Å; K110-T178 PolarHBondContact NZ-OG1 3.45Å
111	E	97.1	Very high	98.5	Very high	125 Å²	125	32.6 Å²	32.6	58%	0.584	15%	0.151	S	C	*	.	T	Hydrogen-bonded Turn	trans	-94.1	13.8	176.4	-62.5	73.5	-144.9	0	0	112.3	D109 K113	D109-E111 PolarHBondContact O-N 3.42Å; D109-E111 VanDerWaalsContact OD1-C 3.26Å; D109-E111 WeakPolarHBondContact OD1-CA 3.41Å; D109-E111 PolarHBondContact OD1-N 3.48Å; E111-K113 VanDerWaalsContact C-N 3.25Å; E111-K113 HydrophobicContact CB-CD 4.4Å; E111-K113 HydrophobicContact CB-CG 4.39Å; E111-K113 PolarHBondContact O-N 3.38Å
112	D	97.6	Very high	98.5	Very high	61 Å²	61	31.8 Å²	31.8	33%	0.326	14%	0.143	S	C	.	.	S	Bend	trans	61.9	29.7	179.1	-150	24.7	0	0	0	113.4	R108 D109 K110 R160	R108-D112 WeakPolarHBondContact CD-O 3.49Å; R108-D112 VanDerWaalsContact CD-OD1 3.25Å; R108-D112 WeakPolarHBondContact CD-OD1 3.33Å; R108-D112 WeakPolarHBondContact CG-OD1 3.32Å; R108-D112 IonicContact NE-OD1 3.36Å; R108-D112 PolarHBondContact NH1-O 3.29Å; D109-D112 PolarHBondContact O-N 2.98Å; D109-D112 VanDerWaalsContact O-N 3.13Å; D109-D112 PolarHBondContact OD1-N 3.08Å; K110-D112 VanDerWaalsContact C-N 3.29Å; D112-R160 IonicContact OD1-CZ 3.18Å; D112-R160 IonicContact OD1-NH1 3.48Å; D112-R160 PolarHBondContact OD1-NH1 2.92Å; D112-R160 IonicContact OD1-NH2 3.19Å; D112-R160 PolarHBondContact OD1-NH2 3.44Å; D112-R160 IonicContact OD2-CZ 3.3Å; D112-R160 IonicContact OD2-NH1 2.66Å; D112-R160 PolarHBondContact OD2-NH1 2.94Å; D112-R160 IonicContact OD2-NH2 3.99Å; D112-R160 PolarHBondContact OD2-NH2 3.24Å
113	K	98.1	Very high	98.5	Very high	104 Å²	104	32 Å²	32	45%	0.452	14%	0.144	S	C	.	.			trans	-95.8	147.6	174.3	-61.1	175.5	-175.4	171.9	0	110.7	Y6 R108 D109 E111	Y6-K113 HydrophobicContact CD1-CB 4.26Å; Y6-K113 HydrophobicContact CE1-CB 4.01Å; R108-K113 WeakPolarHBondContact CA-O 3.38Å; D109-K113 PolarHBondContact N-O 3.34Å; D109-K113 WeakPolarHBondContact OD1-CB 3.4Å; D109-K113 PolarHBondContact OD1-N 3.4Å; E111-K113 VanDerWaalsContact C-N 3.25Å; E111-K113 HydrophobicContact CB-CD 4.4Å; E111-K113 HydrophobicContact CB-CG 4.39Å; E111-K113 PolarHBondContact O-N 3.38Å
114	W	98.6	Very high	98.5	Very high	39 Å²	39	32 Å²	32	15%	0.148	14%	0.144	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-74.2	128.8	177.8	-74.7	122.4	0	0	0	112.3	M7 E87 D106 R108 R134	M7-W114 HydrophobicContact CB-CB 4.23Å; M7-W114 HydrophobicContact CG-CB 4.08Å; M7-W114 PolarHBondContact N-O 3.4Å; M7-W114 VanDerWaalsContact N-O 3.15Å; M7-W114 HydrophobicContact SD-CB 3.73Å; M7-W114 HydrophobicContact SD-CG 4.32Å; E87-W114 HydrophobicContact CB-CH2 4.13Å; E87-W114 HydrophobicContact CB-CZ2 4.06Å; E87-W114 VanDerWaalsContact CD-CZ2 3.44Å; E87-W114 HydrophobicContact CG-CH2 3.7Å; E87-W114 HydrophobicContact CG-CZ2 3.88Å; E87-W114 WeakPolarHBondContact OE2-CZ2 3.49Å; D106-W114 HydrophobicContact CB-CD2 4.32Å; D106-W114 HydrophobicContact CB-CE3 3.64Å; D106-W114 HydrophobicContact CB-CZ3 3.92Å; D106-W114 WeakPolarHBondContact O-CZ3 3.39Å; R108-W114 HydrophobicContact CG-CE3 4.28Å; R108-W114 HydrophobicContact CG-CH2 4.17Å; R108-W114 HydrophobicContact CG-CZ3 3.98Å; R108-W114 VanDerWaalsContact CZ-NE1 3.33Å; W114-R134 HydrophobicContact CH2-CG 4.08Å; W114-R134 HydrophobicContact CZ3-CG 4.33Å
115	I	98.8	Very high	98.5	Very high	0 Å²	0	31.5 Å²	31.5	0%	0	14%	0.142	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-111.1	123.5	164	-64.4	172	0	0	0	107.4	A4 W5 Y6 V26 L31 L34 D106 V107 D109 I117	A4-I115 HydrophobicContact CB-CG2 4.23Å; W5-I115 CarbonylContact O-C 3.12Å; W5-I115 WeakPolarHBondContact O-CA 2.89Å; Y6-I115 HydrophobicContact CD1-CG1 3.94Å; Y6-I115 HydrophobicContact CE1-CD1 4.15Å; Y6-I115 HydrophobicContact CE1-CG1 3.7Å; Y6-I115 HydrophobicContact CG-CG1 4.49Å; V26-I115 HydrophobicContact CB-CG2 4.05Å; V26-I115 HydrophobicContact CG1-CD1 4.14Å; V26-I115 HydrophobicContact CG1-CG2 4.06Å; V26-I115 HydrophobicContact CG2-CD1 4Å; V26-I115 HydrophobicContact CG2-CG1 4.05Å; V26-I115 HydrophobicContact CG2-CG2 3.88Å; L31-I115 HydrophobicContact CD2-CG2 4.13Å; L34-I115 HydrophobicContact CD1-CD1 3.94Å; D106-I115 CarbonylContact C-O 3.49Å; D106-I115 VanDerWaalsContact CA-O 3.26Å; D106-I115 WeakPolarHBondContact CA-O 3.32Å; V107-I115 HydrophobicContact CG2-CB 4.11Å; V107-I115 PolarHBondContact N-O 2.99Å; V107-I115 PolarHBondContact O-N 2.94Å; D109-I115 HydrophobicContact CB-CD1 3.68Å; D109-I115 HydrophobicContact CB-CG1 4.29Å; I115-I117 HydrophobicContact CG2-CG1 4.35Å
116	R	98.8	Very high	98.5	Very high	0 Å²	0	31.4 Å²	31.4	0%	0	14%	0.142	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-89.6	129.5	172.5	174.9	153.2	-73.5	-161.9	-3.8	110.2	A4 W5 M7 P14 Q16 P17 Y104 D106	A4-R116 CarbonylContact C-O 3.6Å; A4-R116 WeakPolarHBondContact CA-O 3.2Å; A4-R116 WeakPolarHBondContact CB-O 3.44Å; W5-R116 HydrophobicContact CD2-CB 4.41Å; W5-R116 HydrophobicContact CD2-CG 4.46Å; W5-R116 HydrophobicContact CH2-CG 4.33Å; W5-R116 HydrophobicContact CZ2-CB 4.43Å; W5-R116 HydrophobicContact CZ2-CG 3.7Å; W5-R116 PolarHBondContact N-O 2.95Å; W5-R116 PolarHBondContact O-N 2.93Å; M7-R116 VanDerWaalsContact CE-CZ 3.47Å; M7-R116 HydrophobicContact CG-CB 3.71Å; M7-R116 HydrophobicContact SD-CB 4.06Å; P14-R116 PolarHBondContact O-NH1 3.05Å; P14-R116 PolarHBondContact O-NH2 2.98Å; P14-R116 VanDerWaalsContact O-NH2 3.07Å; Q16-R116 PolarHBondContact O-NH1 2.94Å; P17-R116 WeakPolarHBondContact O-CD 3.48Å; Y104-R116 VanDerWaalsContact CD1-CD 3.5Å; Y104-R116 HydrophobicContact CD1-CG 3.53Å; Y104-R116 HydrophobicContact CE1-CG 4.18Å; Y104-R116 HydrophobicContact CG-CG 3.92Å; D106-R116 WeakPolarHBondContact OD1-CA 3.33Å; D106-R116 WeakPolarHBondContact OD1-CB 3.17Å; D106-R116 WeakPolarHBondContact OD1-CG 3.4Å; D106-R116 IonicContact OD1-CZ 3.21Å; D106-R116 IonicContact OD1-NE 2.85Å; D106-R116 PolarHBondContact OD1-NE 2.88Å; D106-R116 IonicContact OD1-NH2 3.82Å; D106-R116 PolarHBondContact OD1-NH2 3.48Å; D106-R116 IonicContact OD2-CZ 3.86Å; D106-R116 IonicContact OD2-NE 3.7Å; D106-R116 IonicContact OD2-NH2 3.91Å; D106-R116 PolarHBondContact OD2-NH2 2.95Å
117	I	98.9	Very high	98.5	Very high	1 Å²	1	31.4 Å²	31.4	1%	0.005	14%	0.142	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-114.9	114.9	177.1	-50.2	171.5	0	0	0	107.6	V2 A4 L31 V36 Y104 F105 V107 I115 M119 I125	V2-I117 HydrophobicContact CG2-CG2 4.08Å; A4-I117 HydrophobicContact CB-CB 4.43Å; A4-I117 HydrophobicContact CB-CG1 4.1Å; A4-I117 HydrophobicContact CB-CG2 4.44Å; L31-I117 HydrophobicContact CD1-CD1 4.09Å; L31-I117 HydrophobicContact CD1-CG1 4.28Å; L31-I117 HydrophobicContact CD2-CD1 3.8Å; L31-I117 HydrophobicContact CD2-CG1 4.13Å; V36-I117 HydrophobicContact CG1-CD1 4.2Å; Y104-I117 WeakPolarHBondContact CA-O 3.17Å; F105-I117 PolarHBondContact N-O 3.44Å; F105-I117 WeakPolarHBondContact O-CB 3.43Å; F105-I117 PolarHBondContact O-N 3.27Å; V107-I117 HydrophobicContact CG1-CD1 4.2Å; V107-I117 HydrophobicContact CG2-CD1 4Å; I115-I117 HydrophobicContact CG2-CG1 4.35Å; I117-M119 HydrophobicContact CG2-CG 4.36Å; I117-M119 HydrophobicContact CG2-SD 4.11Å; I117-I125 HydrophobicContact CD1-CD1 3.86Å; I117-I125 HydrophobicContact CG2-CD1 4.12Å
118	F	98.8	Very high	98.5	Very high	26 Å²	26	32.3 Å²	32.3	11%	0.114	15%	0.148	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-87	115.9	178	-176.2	-135.7	0	0	0	110.7	V2 Q3 W5 Y104 E120 D138	V2-F118 VanDerWaalsContact CG2-O 3.28Å; V2-F118 WeakPolarHBondContact CG2-O 3.44Å; Q3-F118 PolarHBondContact O-N 3.22Å; W5-F118 HydrophobicContact CH2-CB 3.6Å; W5-F118 HydrophobicContact CH2-CG 4.27Å; W5-F118 HydrophobicContact CZ3-CB 3.63Å; Y104-F118 HydrophobicContact CD1-CB 3.95Å; Y104-F118 AromaticContact CD1-CD2 3.65Å; Y104-F118 HydrophobicContact CD1-CD2 3.65Å; Y104-F118 HydrophobicContact CD1-CG 4.22Å; Y104-F118 HydrophobicContact CE1-CB 3.79Å; Y104-F118 AromaticContact CE1-CD2 3.2Å; Y104-F118 HydrophobicContact CE1-CD2 3.2Å; Y104-F118 AromaticContact CE1-CE2 3.96Å; Y104-F118 HydrophobicContact CE1-CE2 3.96Å; Y104-F118 AromaticContact CE1-CG 3.73Å; Y104-F118 HydrophobicContact CE1-CG 3.73Å; Y104-F118 AromaticContact CZ-CD2 3.94Å; F118-E120 HydrophobicContact CD1-CG 3.9Å; F118-E120 HydrophobicContact CE1-CG 3.38Å; F118-E120 WeakPolarHBondContact CE1-OE1 3.23Å; F118-E120 HydrophobicContact CE2-CG 4.1Å; F118-E120 HydrophobicContact CG-CG 4.45Å; F118-E120 HydrophobicContact CZ-CG 3.5Å; F118-E120 VanDerWaalsContact CZ-CG 3.5Å; F118-E120 WeakPolarHBondContact CZ-OE1 3.45Å; F118-D138 HydrophobicContact CE2-CB 4.41Å; F118-D138 WeakPolarHBondContact CE2-OD2 3.28Å
119	M	98.8	Very high	98.5	Very high	0 Å²	0	31.3 Å²	31.3	0%	0	15%	0.149	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-108	125.3	-177.8	-66.1	-67.3	-68	0	0	109.8	V2 I98 S102 G103 F105 I117 D123 I125	V2-M119 HydrophobicContact CG2-SD 4.12Å; I98-M119 HydrophobicContact CD1-CB 4.41Å; I98-M119 HydrophobicContact CG1-CB 3.86Å; I98-M119 HydrophobicContact CG1-CE 4.34Å; S102-M119 VanDerWaalsContact CA-O 3.23Å; S102-M119 WeakPolarHBondContact CA-O 3.33Å; S102-M119 WeakPolarHBondContact CB-O 3.45Å; G103-M119 PolarHBondContact N-O 3.29Å; G103-M119 PolarHBondContact O-N 3.06Å; F105-M119 HydrophobicContact CD2-CB 4.43Å; F105-M119 HydrophobicContact CD2-CG 3.72Å; F105-M119 HydrophobicContact CE2-CG 4.2Å; I117-M119 HydrophobicContact CG2-CG 4.36Å; I117-M119 HydrophobicContact CG2-SD 4.11Å; M119-D123 HydrophobicContact CE-CB 3.39Å; M119-D123 WeakPolarHBondContact CE-O 3.38Å; M119-D123 HydrophobicContact SD-CB 3.94Å; M119-I125 HydrophobicContact CE-CB 3.53Å; M119-I125 HydrophobicContact CE-CG2 3.59Å; M119-I125 HydrophobicContact SD-CB 4.03Å; M119-I125 HydrophobicContact SD-CD1 4.12Å; M119-I125 HydrophobicContact SD-CG2 4.27Å
120	E	98.7	Very high	98.5	Very high	79 Å²	79	30.9 Å²	30.9	37%	0.369	15%	0.147	S	C	.	.	E	Extended strand (participates in β ladder)	trans	-122.8	172.5	179.2	-60.1	-173.5	102.1	0	0	110.9	I98 F118 G122 D123	I98-E120 WeakPolarHBondContact CB-O 3.34Å; F118-E120 HydrophobicContact CD1-CG 3.9Å; F118-E120 HydrophobicContact CE1-CG 3.38Å; F118-E120 WeakPolarHBondContact CE1-OE1 3.23Å; F118-E120 HydrophobicContact CE2-CG 4.1Å; F118-E120 HydrophobicContact CG-CG 4.45Å; F118-E120 HydrophobicContact CZ-CG 3.5Å; F118-E120 VanDerWaalsContact CZ-CG 3.5Å; F118-E120 WeakPolarHBondContact CZ-OE1 3.45Å; E120-G122 PolarHBondContact O-N 2.97Å; E120-D123 PolarHBondContact N-OD2 2.97Å; E120-D123 WeakPolarHBondContact O-CB 3.39Å; E120-D123 PolarHBondContact O-N 2.9Å
121	K	98.8	Very high	98.6	Very high	79 Å²	79	27.1 Å²	27.1	34%	0.343	13%	0.131	S	C	.	.	T	Hydrogen-bonded Turn	trans	-42.6	128.3	175.4	-178.5	176.7	-175.4	-168.3	0	112.4	K40 A43 D44 L99 G101 D123	K40-K121 PolarHBondContact NZ-O 2.79Å; A43-K121 HydrophobicContact CB-CD 4.34Å; A43-K121 HydrophobicContact CB-CG 3.61Å; D44-K121 WeakPolarHBondContact OD1-CE 3.33Å; D44-K121 IonicContact OD1-NZ 2.84Å; D44-K121 PolarHBondContact OD1-NZ 3.01Å; D44-K121 IonicContact OD2-NZ 3.13Å; D44-K121 PolarHBondContact OD2-NZ 3.03Å; L99-K121 WeakPolarHBondContact O-CE 3.49Å; L99-K121 WeakPolarHBondContact O-CG 3.25Å; G101-K121 PolarHBondContact O-N 2.54Å; K121-D123 VanDerWaalsContact C-N 3.35Å
122	G	98.7	Very high	98.7	Very high	2 Å²	2	21.2 Å²	21.2	2%	0.021	10%	0.103	C	C	.	.	T	Hydrogen-bonded Turn	trans	87.9	-5	-179.4	0	0	0	0	0	114.5	L41 I98 E120	L41-G122 PolarHBondContact N-O 3.5Å; L41-G122 VanDerWaalsContact O-CA 3.32Å; L41-G122 WeakPolarHBondContact O-CA 3.29Å; I98-G122 PolarHBondContact O-N 2.81Å; E120-G122 PolarHBondContact O-N 2.97Å
123	D	98.9	Very high	98.7	Very high	5 Å²	5	18.4 Å²	18.4	3%	0.027	9%	0.088	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-87.7	128.9	176.7	-64.5	-29.9	0	0	0	111.1	Y38 K40 I98 M119 E120 K121	Y38-D123 HydrophobicContact CE2-CB 3.8Å; Y38-D123 PolarHBondContact OH-OD1 2.78Å; K40-D123 WeakPolarHBondContact CD-OD1 3.31Å; K40-D123 IonicContact NZ-OD1 3.55Å; K40-D123 PolarHBondContact NZ-OD1 2.88Å; K40-D123 IonicContact NZ-OD2 3.36Å; I98-D123 PolarHBondContact N-O 3.22Å; M119-D123 HydrophobicContact CE-CB 3.39Å; M119-D123 WeakPolarHBondContact CE-O 3.38Å; M119-D123 HydrophobicContact SD-CB 3.94Å; E120-D123 PolarHBondContact N-OD2 2.97Å; E120-D123 WeakPolarHBondContact O-CB 3.39Å; E120-D123 PolarHBondContact O-N 2.9Å; K121-D123 VanDerWaalsContact C-N 3.35Å
124	M	98.8	Very high	98.8	Very high	0 Å²	0	15.1 Å²	15.1	0%	0	7%	0.073	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-116.7	132.5	173.2	-179.1	175.6	175.9	0	0	110	Y38 W39 L41 L52 I55 Y61 I95 R96 Y97 L148	Y38-M124 WeakPolarHBondContact CA-O 3.44Å; Y38-M124 WeakPolarHBondContact CD2-O 3.35Å; W39-M124 HydrophobicContact CB-CB 4.35Å; W39-M124 HydrophobicContact CE3-CG 4.19Å; W39-M124 HydrophobicContact CE3-SD 4.43Å; W39-M124 PolarHBondContact N-O 2.94Å; W39-M124 PolarHBondContact O-N 3.44Å; L41-M124 HydrophobicContact CD1-CB 4.47Å; L41-M124 HydrophobicContact CD1-SD 4.04Å; L52-M124 HydrophobicContact CD1-SD 4.06Å; I55-M124 HydrophobicContact CD1-SD 4.49Å; I55-M124 HydrophobicContact CG2-CE 3.87Å; I55-M124 HydrophobicContact CG2-SD 4.19Å; Y61-M124 HydrophobicContact CD2-CE 3.82Å; Y61-M124 HydrophobicContact CE2-CE 3.67Å; I95-M124 HydrophobicContact CG2-CE 3.59Å; R96-M124 CarbonylContact O-C 3.54Å; R96-M124 VanDerWaalsContact O-CA 3.3Å; R96-M124 WeakPolarHBondContact O-CA 3.49Å; Y97-M124 HydrophobicContact CD2-CB 3.81Å; Y97-M124 HydrophobicContact CG-CB 4.24Å; M124-L148 HydrophobicContact CE-CD1 4.2Å; M124-L148 HydrophobicContact CE-CD2 4.21Å
125	I	98.8	Very high	98.8	Very high	2 Å²	2	14 Å²	14	1%	0.01	7%	0.069	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-131.1	146.3	-179.1	-164.4	169.5	0	0	0	111	V36 L37 I95 R96 F105 I117 M119 L127	V36-I125 HydrophobicContact CG1-CD1 3.7Å; V36-I125 HydrophobicContact CG1-CG1 3.75Å; L37-I125 VanDerWaalsContact O-CA 3.32Å; L37-I125 WeakPolarHBondContact O-CA 3.45Å; L37-I125 WeakPolarHBondContact O-CG1 3.25Å; I95-I125 WeakPolarHBondContact CA-O 3.39Å; R96-I125 HydrophobicContact CB-CG2 4.14Å; R96-I125 PolarHBondContact N-O 2.97Å; R96-I125 PolarHBondContact O-N 3.39Å; F105-I125 HydrophobicContact CD2-CG2 4.41Å; F105-I125 HydrophobicContact CE2-CG2 4.39Å; I117-I125 HydrophobicContact CD1-CD1 3.86Å; I117-I125 HydrophobicContact CG2-CD1 4.12Å; M119-I125 HydrophobicContact CE-CB 3.53Å; M119-I125 HydrophobicContact CE-CG2 3.59Å; M119-I125 HydrophobicContact SD-CB 4.03Å; M119-I125 HydrophobicContact SD-CD1 4.12Å; M119-I125 HydrophobicContact SD-CG2 4.27Å; I125-L127 HydrophobicContact CD1-CD2 3.74Å; I125-L127 HydrophobicContact CG1-CD2 4.01Å
126	T	98.8	Very high	98.7	Very high	1 Å²	1	14.6 Å²	14.6	1%	0.006	7%	0.073	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-121.1	121	165.9	-61.7	0	0	0	0	108.6	V36 L37 Y61 D93 E94 I95	V36-T126 WeakPolarHBondContact CA-O 3.37Å; L37-T126 PolarHBondContact N-O 3.2Å; L37-T126 PolarHBondContact O-N 2.85Å; Y61-T126 PolarHBondContact OH-OG1 3.4Å; D93-T126 HydrophobicContact CB-CG2 3.9Å; D93-T126 WeakPolarHBondContact OD2-CG2 3.49Å; E94-T126 WeakPolarHBondContact O-CA 3.39Å; I95-T126 HydrophobicContact CG1-CG2 3.89Å
127	L	98.8	Very high	98.7	Very high	0 Å²	0	14.8 Å²	14.8	0%	0	7%	0.074	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-95.1	124.3	169	-54.4	-174.9	0	0	0	108.1	V36 D93 E94 F105 V107 I125 I131 H133	V36-L127 HydrophobicContact CG1-CD2 3.99Å; V36-L127 HydrophobicContact CG2-CD2 3.91Å; D93-L127 WeakPolarHBondContact CA-O 3.46Å; E94-L127 HydrophobicContact CB-CB 4.17Å; E94-L127 HydrophobicContact CG-CD1 4.3Å; E94-L127 PolarHBondContact N-O 3.45Å; E94-L127 PolarHBondContact O-N 2.98Å; F105-L127 HydrophobicContact CD1-CD1 3.71Å; F105-L127 HydrophobicContact CE1-CD1 4.38Å; F105-L127 HydrophobicContact CG-CD1 4.37Å; V107-L127 HydrophobicContact CG1-CD1 4.4Å; V107-L127 HydrophobicContact CG1-CD2 3.86Å; I125-L127 HydrophobicContact CD1-CD2 3.74Å; I125-L127 HydrophobicContact CG1-CD2 4.01Å; L127-I131 HydrophobicContact CB-CG2 3.92Å; L127-H133 HydrophobicContact CD1-CB 3.92Å; L127-H133 WeakPolarHBondContact CD1-CD2 3.46Å
128	P	98.6	Very high	98.6	Very high	20 Å²	20	15 Å²	15	13%	0.13	8%	0.075	C	C	.	.			trans	-70.3	147.6	-173.5	28.4	-35.4	0	0	0	111.8	D93 G130 I131 Y171	D93-P128 WeakPolarHBondContact OD1-CA 3.34Å; P128-G130 PolarHBondContact O-N 3.15Å; P128-I131 HydrophobicContact CG-CB 4.15Å; P128-I131 HydrophobicContact CG-CD1 4.35Å; P128-I131 HydrophobicContact CG-CG2 4.31Å; P128-I131 WeakPolarHBondContact O-CB 3.09Å; P128-I131 WeakPolarHBondContact O-CG2 3.36Å; P128-I131 PolarHBondContact O-N 3.05Å; P128-I131 VanDerWaalsContact O-N 3.15Å; P128-Y171 HydrophobicContact CB-CD2 4.44Å; P128-Y171 HydrophobicContact CB-CE2 4.49Å; P128-Y171 HydrophobicContact CG-CD2 4.07Å; P128-Y171 HydrophobicContact CG-CE2 3.66Å
129	A	98.6	Very high	98.5	Very high	25 Å²	25	19.2 Å²	19.2	21%	0.207	10%	0.095	C	C	.	.	T	Hydrogen-bonded Turn	trans	-45.6	134.9	170.1	0	0	0	0	0	111.8	L91 D93 I131 A167	L91-A129 WeakPolarHBondContact O-CB 3.49Å; D93-A129 PolarHBondContact OD1-N 2.67Å; A129-I131 PolarHBondContact O-N 3.35Å; A129-A167 HydrophobicContact CB-CB 4.38Å
130	G	98.6	Very high	98.4	Very high	0 Å²	0	25.5 Å²	25.5	0%	0	12%	0.122	C	C	.	.	T	Hydrogen-bonded Turn	trans	82.4	-3.3	179.6	0	0	0	0	0	116.7	H90 P128 R168 Y171	H90-G130 PolarHBondContact O-N 2.79Å; P128-G130 PolarHBondContact O-N 3.15Å; G130-R168 WeakPolarHBondContact O-CD 3.33Å; G130-R168 PolarHBondContact O-NH1 2.85Å; G130-Y171 WeakPolarHBondContact O-CD1 3.27Å
131	I	98.8	Very high	98.2	Very high	1 Å²	1	24.5 Å²	24.5	1%	0.005	12%	0.12	C	C	.	.			trans	-73.3	134.4	170.1	-163.6	168.2	0	0	0	110.9	V36 L89 V107 L127 P128 A129 H133 Y171	V36-I131 HydrophobicContact CG2-CD1 3.86Å; L89-I131 WeakPolarHBondContact CB-O 3.29Å; V107-I131 HydrophobicContact CB-CD1 3.95Å; V107-I131 HydrophobicContact CG1-CD1 4.07Å; L127-I131 HydrophobicContact CB-CG2 3.92Å; P128-I131 HydrophobicContact CG-CB 4.15Å; P128-I131 HydrophobicContact CG-CD1 4.35Å; P128-I131 HydrophobicContact CG-CG2 4.31Å; P128-I131 WeakPolarHBondContact O-CB 3.09Å; P128-I131 WeakPolarHBondContact O-CG2 3.36Å; P128-I131 PolarHBondContact O-N 3.05Å; P128-I131 VanDerWaalsContact O-N 3.15Å; A129-I131 PolarHBondContact O-N 3.35Å; I131-H133 HydrophobicContact CG2-CB 4.47Å; I131-H133 PolarHBondContact O-N 2.92Å; I131-H133 PolarHBondContact O-ND1 3.37Å; I131-Y171 HydrophobicContact CB-CE1 4.03Å; I131-Y171 HydrophobicContact CB-CE2 4.19Å; I131-Y171 VanDerWaalsContact CD1-OH 3.31Å; I131-Y171 WeakPolarHBondContact CD1-OH 3.41Å; I131-Y171 HydrophobicContact CG1-CE1 4.01Å; I131-Y171 HydrophobicContact CG1-CE2 4.43Å; I131-Y171 WeakPolarHBondContact CG1-OH 3.12Å
132	Y	98.9	Very high	98.2	Very high	0 Å²	0	23.5 Å²	23.5	0%	0	11%	0.114	C	C	.	.			trans	-76.1	125.2	167.5	-75.2	-56.7	0	0	0	109.6	E87 H88 L89 R108 R160 A162 D163 R168	E87-Y132 HydrophobicContact CG-CD1 4.3Å; E87-Y132 HydrophobicContact CG-CG 4.48Å; H88-Y132 WeakPolarHBondContact O-CA 3.32Å; L89-Y132 HydrophobicContact CB-CD1 4.17Å; L89-Y132 HydrophobicContact CB-CE1 4.34Å; L89-Y132 HydrophobicContact CD2-CD1 4.21Å; L89-Y132 HydrophobicContact CD2-CE1 3.67Å; L89-Y132 HydrophobicContact CG-CD1 4.46Å; L89-Y132 HydrophobicContact CG-CE1 4.13Å; R108-Y132 PolarHBondContact N-O 2.8Å; R108-Y132 VanDerWaalsContact N-O 3.14Å; Y132-R160 HydrophobicContact CD1-CB 3.95Å; Y132-R160 HydrophobicContact CD1-CG 4.12Å; Y132-R160 HydrophobicContact CE1-CB 3.55Å; Y132-R160 HydrophobicContact CE1-CG 3.56Å; Y132-R160 HydrophobicContact CE2-CG 4.09Å; Y132-A162 HydrophobicContact CE1-CB 4.25Å; Y132-A162 PolarHBondContact OH-N 2.77Å; Y132-D163 WeakPolarHBondContact CE2-OD1 3.28Å; Y132-D163 PolarHBondContact OH-N 2.88Å; Y132-D163 PolarHBondContact OH-OD1 3.47Å; Y132-D163 PolarHBondContact OH-OD2 2.96Å; Y132-R168 VanDerWaalsContact CE2-CZ 3.47Å
133	H	98.9	Very high	98.2	Very high	3 Å²	3	23.5 Å²	23.5	1%	0.014	11%	0.114	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-151.2	172.5	-177.6	65.6	-74.6	0	0	0	111.6	H88 H90 E94 D106 V107 L127 I131	H88-H133 PolarHBondContact N-O 3.18Å; H88-H133 AromaticContact NE2-NE2 3.62Å; H88-H133 PolarHBondContact O-N 3.19Å; H88-H133 PolarHBondContact O-ND1 3.37Å; H90-H133 AromaticContact CD2-CE1 3.52Å; H90-H133 AromaticContact CD2-NE2 3.58Å; H90-H133 AromaticContact NE2-NE2 3.93Å; E94-H133 IonicContact OE2-NE2 3.41Å; D106-H133 CarbonylContact O-C 3.52Å; D106-H133 WeakPolarHBondContact O-CA 3.49Å; D106-H133 VanDerWaalsContact O-CB 3.3Å; D106-H133 WeakPolarHBondContact O-CB 3.48Å; V107-H133 HydrophobicContact CG1-CB 4.02Å; L127-H133 HydrophobicContact CD1-CB 3.92Å; L127-H133 WeakPolarHBondContact CD1-CD2 3.46Å; I131-H133 HydrophobicContact CG2-CB 4.47Å; I131-H133 PolarHBondContact O-N 2.92Å; I131-H133 PolarHBondContact O-ND1 3.37Å
134	R	98.8	Very high	98.2	Very high	34 Å²	34	25.6 Å²	25.6	13%	0.128	12%	0.123	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-154.5	161.7	170.7	59.4	179.7	-175.3	-166.9	-1.3	110.2	F84 Y85 F105 D106 W114	F84-R134 WeakPolarHBondContact O-CA 3.3Å; Y85-R134 HydrophobicContact CD2-CG 4.3Å; Y85-R134 HydrophobicContact CE2-CG 4.3Å; Y85-R134 VanDerWaalsContact O-CB 3.28Å; Y85-R134 WeakPolarHBondContact O-CB 3.39Å; Y85-R134 WeakPolarHBondContact O-CD 3.33Å; Y85-R134 PolarHBondContact OH-NH1 3.05Å; Y85-R134 PolarHBondContact OH-NH2 3.19Å; F105-R134 WeakPolarHBondContact CA-O 3.4Å; D106-R134 HydrophobicContact CB-CG 3.74Å; D106-R134 PolarHBondContact N-O 2.9Å; D106-R134 PolarHBondContact O-N 3.27Å; D106-R134 IonicContact OD2-CZ 3.36Å; D106-R134 IonicContact OD2-NE 2.67Å; D106-R134 PolarHBondContact OD2-NE 2.87Å; D106-R134 IonicContact OD2-NH2 2.7Å; D106-R134 PolarHBondContact OD2-NH2 3.13Å; D106-R134 VanDerWaalsContact OD2-NH2 3.13Å; W114-R134 HydrophobicContact CH2-CG 4.08Å; W114-R134 HydrophobicContact CZ3-CG 4.33Å
135	F	98.7	Very high	98.2	Very high	17 Å²	17	25.9 Å²	25.9	8%	0.075	13%	0.125	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-125.5	140.5	176.7	172.4	-94.2	0	0	0	111.7	I69 F84 Y85 Y104 F105 V137 A143	I69-F135 HydrophobicContact CD1-CD1 4.26Å; I69-F135 HydrophobicContact CD1-CE1 3.46Å; I69-F135 VanDerWaalsContact CD1-CE1 3.46Å; I69-F135 HydrophobicContact CD1-CZ 3.95Å; F84-F135 CarbonylContact C-O 3.55Å; F84-F135 HydrophobicContact CB-CB 4.29Å; F84-F135 HydrophobicContact CB-CD1 4.12Å; F84-F135 HydrophobicContact CD2-CD1 4.24Å; F84-F135 HydrophobicContact CG-CD1 4.44Å; F84-F135 PolarHBondContact O-N 3.2Å; Y85-F135 WeakPolarHBondContact CA-O 3.25Å; Y85-F135 PolarHBondContact N-O 2.86Å; Y104-F135 WeakPolarHBondContact O-CA 3.29Å; Y104-F135 VanDerWaalsContact O-CD2 3.25Å; Y104-F135 WeakPolarHBondContact O-CD2 3.28Å; F105-F135 HydrophobicContact CD1-CB 4.11Å; F105-F135 HydrophobicContact CD1-CD2 4.06Å; F105-F135 AromaticContact CD2-CD2 3.97Å; F105-F135 HydrophobicContact CD2-CD2 3.97Å; F105-F135 HydrophobicContact CD2-CE2 4.45Å; F105-F135 HydrophobicContact CE1-CB 3.9Å; F105-F135 AromaticContact CE1-CD2 3.68Å; F105-F135 HydrophobicContact CE1-CD2 3.68Å; F105-F135 HydrophobicContact CE1-CG 4.12Å; F105-F135 AromaticContact CE2-CD2 3.58Å; F105-F135 HydrophobicContact CE2-CD2 3.58Å; F105-F135 AromaticContact CE2-CE2 3.87Å; F105-F135 HydrophobicContact CE2-CE2 3.87Å; F105-F135 HydrophobicContact CG-CD2 4.2Å; F105-F135 HydrophobicContact CZ-CB 4.45Å; F105-F135 AromaticContact CZ-CD2 3.39Å; F105-F135 HydrophobicContact CZ-CD2 3.39Å; F105-F135 AromaticContact CZ-CE2 3.95Å; F105-F135 HydrophobicContact CZ-CE2 3.95Å; F105-F135 HydrophobicContact CZ-CG 4.17Å; F135-V137 HydrophobicContact CE1-CG1 4.22Å; F135-V137 HydrophobicContact CZ-CG1 4.24Å; F135-A143 HydrophobicContact CZ-CB 4.47Å
136	T	98.1	Very high	98.2	Very high	12 Å²	12	25.8 Å²	25.8	7%	0.074	13%	0.125	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-138.9	149.4	164	179.2	0	0	0	0	110.3	Y85 G103 Y104	Y85-T136 HydrophobicContact CD2-CG2 3.99Å; Y85-T136 HydrophobicContact CE2-CG2 3.83Å; G103-T136 CarbonylContact C-O 3.48Å; G103-T136 WeakPolarHBondContact CA-O 3.35Å; Y104-T136 HydrophobicContact CD2-CG2 4.06Å; Y104-T136 PolarHBondContact N-O 3.43Å; Y104-T136 PolarHBondContact O-N 2.87Å
137	V	97.3	Very high	98.1	Very high	4 Å²	4	27.7 Å²	27.7	2%	0.024	13%	0.131	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-64.1	155.1	160.8	-67.9	0	0	0	0	109.7	R15 I69 F135	R15-V137 WeakPolarHBondContact CG-O 3.39Å; I69-V137 HydrophobicContact CB-CG1 4.45Å; I69-V137 HydrophobicContact CG2-CG1 3.8Å; F135-V137 HydrophobicContact CE1-CG1 4.22Å; F135-V137 HydrophobicContact CZ-CG1 4.24Å
138	D	97.8	Very high	98.1	Very high	6 Å²	6	27.7 Å²	27.7	3%	0.032	13%	0.131	C	C	.	.			trans	-80.6	-172.2	169.1	69.2	8	0	0	0	111	S102 Y104 F118 K140 N141	S102-D138 WeakPolarHBondContact CB-OD2 3.41Å; S102-D138 PolarHBondContact OG-OD2 3.27Å; Y104-D138 HydrophobicContact CD2-CB 4.19Å; Y104-D138 HydrophobicContact CE2-CB 3.51Å; F118-D138 HydrophobicContact CE2-CB 4.41Å; F118-D138 WeakPolarHBondContact CE2-OD2 3.28Å; D138-K140 PolarHBondContact O-N 3.39Å; D138-K140 WeakPolarHBondContact OD1-CA 3.38Å; D138-K140 WeakPolarHBondContact OD1-CB 3.21Å; D138-K140 PolarHBondContact OD1-N 2.84Å; D138-N141 PolarHBondContact O-N 3.06Å
139	E	96.7	Very high	98	Very high	113 Å²	113	27.2 Å²	27.2	53%	0.528	13%	0.127	S	C	.	.	T	Hydrogen-bonded Turn	trans	-61.2	-13.5	179.5	-62.2	-179.8	104.2	0	0	114	R15 N141	R15-E139 HydrophobicContact CB-CG 4.31Å; R15-E139 WeakPolarHBondContact O-CG 3.48Å; R15-E139 PolarHBondContact O-N 3.41Å; E139-N141 VanDerWaalsContact C-N 3.29Å; E139-N141 PolarHBondContact O-ND2 2.92Å
140	K	96.8	Very high	97.8	Very high	132 Å²	132	29.2 Å²	29.2	57%	0.574	14%	0.137	S	C	*	.	T	Hydrogen-bonded Turn	trans	-80	-11.9	173.9	-53.1	175.8	-168.1	156.8	0	112.5	S102 D138 Y142	S102-K140 PolarHBondContact OG-NZ 2.9Å; D138-K140 PolarHBondContact O-N 3.39Å; D138-K140 WeakPolarHBondContact OD1-CA 3.38Å; D138-K140 WeakPolarHBondContact OD1-CB 3.21Å; D138-K140 PolarHBondContact OD1-N 2.84Å; K140-Y142 PolarHBondContact O-N 2.99Å; K140-Y142 VanDerWaalsContact O-N 3.16Å
141	N	95.4	Very high	97.6	Very high	59 Å²	59	30.7 Å²	30.7	32%	0.316	15%	0.152	S	C	.	.			trans	57.7	28.2	172.2	-58.8	-62.8	0	0	0	115.2	R15 D138 E139	R15-N141 VanDerWaalsContact CD-OD1 3.28Å; R15-N141 WeakPolarHBondContact CD-OD1 3.1Å; R15-N141 VanDerWaalsContact CZ-OD1 3.29Å; R15-N141 PolarHBondContact NE-OD1 3.29Å; R15-N141 PolarHBondContact NH1-OD1 2.65Å; D138-N141 PolarHBondContact O-N 3.06Å; E139-N141 VanDerWaalsContact C-N 3.29Å; E139-N141 PolarHBondContact O-ND2 2.92Å
142	Y	97.9	Very high	97.1	Very high	58 Å²	58	39.3 Å²	39.3	23%	0.227	19%	0.193	C	C	.	.			trans	-147.4	128.5	-175.8	178	-103.2	0	0	0	112.3	T68 C70 D100 G101 S102 K140	T68-Y142 HydrophobicContact CG2-CE2 3.71Å; C70-Y142 HydrophobicContact CB-CD2 3.92Å; C70-Y142 HydrophobicContact CB-CE2 4.29Å; D100-Y142 HydrophobicContact CB-CE1 3.93Å; G101-Y142 WeakPolarHBondContact CA-O 3.49Å; S102-Y142 PolarHBondContact N-O 2.9Å; K140-Y142 PolarHBondContact O-N 2.99Å; K140-Y142 VanDerWaalsContact O-N 3.16Å
143	A	98.2	Very high	96.7	Very high	1 Å²	1	41 Å²	41	1%	0.008	20%	0.203	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-144.6	137.5	167.2	0	0	0	0	0	110.8	I69 F135	I69-A143 PolarHBondContact N-O 2.66Å; I69-A143 PolarHBondContact O-N 2.91Å; I69-A143 VanDerWaalsContact O-N 3.16Å; F135-A143 HydrophobicContact CZ-CB 4.47Å
144	K	98.7	Very high	96.3	Very high	50 Å²	50	44.7 Å²	44.7	22%	0.217	23%	0.226	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-113.5	119.5	165.6	-176.7	-173.2	176.1	-169.2	0	107.4	I66 I67 L99 D100	I66-K144 HydrophobicContact CG2-CD 4.42Å; I66-K144 HydrophobicContact CG2-CG 3.95Å; I67-K144 WeakPolarHBondContact O-CA 3.46Å; L99-K144 HydrophobicContact CB-CB 4.49Å; L99-K144 HydrophobicContact CB-CD 4.16Å; L99-K144 HydrophobicContact CB-CG 4.17Å; L99-K144 HydrophobicContact CD1-CD 4.48Å; L99-K144 HydrophobicContact CD1-CG 4.45Å; L99-K144 PolarHBondContact N-O 3.16Å; D100-K144 HydrophobicContact CB-CB 3.94Å; D100-K144 PolarHBondContact N-O 2.67Å; D100-K144 PolarHBondContact O-N 3.18Å
145	A	98.6	Very high	95.9	Very high	6 Å²	6	46.8 Å²	46.8	5%	0.05	23%	0.234	C	C	.	.	E	Extended strand (participates in β ladder)	trans	-125.7	138.4	-177.2	0	0	0	0	0	110.8	I66 I67 Y97 I98	I66-A145 WeakPolarHBondContact CA-O 3.44Å; I67-A145 HydrophobicContact CG2-CB 4.13Å; I67-A145 PolarHBondContact N-O 3.46Å; I67-A145 PolarHBondContact O-N 3.16Å; Y97-A145 CarbonylContact O-C 3.53Å; Y97-A145 WeakPolarHBondContact O-CA 3.3Å; I98-A145 HydrophobicContact CD1-CB 4.09Å
146	M	98.8	Very high	95.7	Very high	0 Å²	0	49.3 Å²	49.3	0%	0	25%	0.251	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-78.7	128.9	157.7	176.9	-178.3	-51.8	0	0	108	Y46 L52 M64 D65 R96 Y97 L99 L148	Y46-M146 HydrophobicContact CD2-CE 3.6Å; Y46-M146 HydrophobicContact CG-CE 4.21Å; L52-M146 HydrophobicContact CD2-CE 3.96Å; L52-M146 HydrophobicContact CD2-SD 4Å; M64-M146 HydrophobicContact CB-CG 4.19Å; M64-M146 HydrophobicContact CB-SD 4.3Å; M64-M146 HydrophobicContact CE-CE 3.23Å; M64-M146 HydrophobicContact CE-CG 3.73Å; M64-M146 HydrophobicContact CE-SD 3.4Å; M64-M146 WeakPolarHBondContact CE-SD 3.48Å; D65-M146 CarbonylContact O-C 3.57Å; D65-M146 VanDerWaalsContact O-CA 3.29Å; D65-M146 WeakPolarHBondContact O-CA 3.47Å; R96-M146 WeakPolarHBondContact CA-O 3.19Å; Y97-M146 HydrophobicContact CD1-CB 4.33Å; Y97-M146 HydrophobicContact CD1-CE 4.26Å; Y97-M146 HydrophobicContact CD1-SD 4.27Å; Y97-M146 PolarHBondContact N-O 3.42Å; Y97-M146 PolarHBondContact O-N 2.83Å; L99-M146 HydrophobicContact CD1-CB 4.13Å; L99-M146 HydrophobicContact CD2-CB 4.26Å; L99-M146 HydrophobicContact CD2-CE 4.39Å; L99-M146 HydrophobicContact CG-CB 4.22Å; M146-L148 HydrophobicContact CB-CD1 4.43Å; M146-L148 HydrophobicContact CG-CD1 3.76Å; M146-L148 HydrophobicContact CG-CG 4.08Å; M146-L148 HydrophobicContact SD-CD1 4Å; M146-L148 HydrophobicContact SD-CD2 4.21Å; M146-L148 HydrophobicContact SD-CG 4.11Å
147	R	98.5	Very high	95.6	Very high	40 Å²	40	50.1 Å²	50.1	15%	0.151	26%	0.259	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-102.2	135.5	172.1	-45.1	-175.6	-69.2	168.3	-1.9	107.7	M64 D65 I67 W155	M64-R147 WeakPolarHBondContact CA-O 3.29Å; M64-R147 WeakPolarHBondContact CB-O 3.35Å; D65-R147 PolarHBondContact N-O 3.19Å; D65-R147 VanDerWaalsContact N-O 3.08Å; D65-R147 PolarHBondContact O-N 2.96Å; D65-R147 WeakPolarHBondContact OD1-CB 3.4Å; D65-R147 IonicContact OD1-CZ 3.92Å; D65-R147 IonicContact OD1-NE 3.85Å; D65-R147 PolarHBondContact OD1-NE 3.44Å; D65-R147 IonicContact OD1-NH2 3.94Å; D65-R147 PolarHBondContact OD1-NH2 3.1Å; D65-R147 IonicContact OD2-CZ 2.8Å; D65-R147 IonicContact OD2-NE 2.78Å; D65-R147 IonicContact OD2-NH2 3.47Å; D65-R147 PolarHBondContact OD2-NH2 3.16Å; I67-R147 HydrophobicContact CB-CG 4.48Å; I67-R147 HydrophobicContact CG2-CG 3.81Å; R147-W155 HydrophobicContact CB-CH2 3.38Å; R147-W155 HydrophobicContact CB-CZ2 4.42Å; R147-W155 HydrophobicContact CB-CZ3 3.97Å; R147-W155 HydrophobicContact CG-CH2 4Å; R147-W155 HydrophobicContact CG-CZ3 4.33Å; R147-W155 VanDerWaalsContact NH1-CD2 3.32Å; R147-W155 VanDerWaalsContact NH1-CE2 3.28Å; R147-W155 VanDerWaalsContact NH1-CE3 3.34Å; R147-W155 VanDerWaalsContact NH1-CZ2 3.31Å; R147-W155 VanDerWaalsContact NH2-CZ2 3.27Å
148	L	98.3	Very high	95.7	Very high	0 Å²	0	53.5 Å²	53.5	0%	0	27%	0.272	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-122.9	154.6	-179.6	-58.5	92.4	0	0	0	110.2	L52 R56 Y61 W63 M64 I95 M124 M146	L52-L148 HydrophobicContact CD1-CD2 4.39Å; R56-L148 HydrophobicContact CG-CD2 3.68Å; Y61-L148 HydrophobicContact CD2-CD2 4.31Å; Y61-L148 HydrophobicContact CG-CB 4.42Å; W63-L148 WeakPolarHBondContact O-CA 3.41Å; M64-L148 HydrophobicContact CB-CG 4.27Å; I95-L148 HydrophobicContact CB-CB 3.99Å; I95-L148 VanDerWaalsContact CD1-O 3.29Å; I95-L148 WeakPolarHBondContact CD1-O 3.37Å; I95-L148 HydrophobicContact CG2-CB 3.84Å; I95-L148 HydrophobicContact CG2-CD1 3.95Å; I95-L148 HydrophobicContact CG2-CG 4.42Å; I95-L148 PolarHBondContact O-N 3.39Å; M124-L148 HydrophobicContact CE-CD1 4.2Å; M124-L148 HydrophobicContact CE-CD2 4.21Å; M146-L148 HydrophobicContact CB-CD1 4.43Å; M146-L148 HydrophobicContact CG-CD1 3.76Å; M146-L148 HydrophobicContact CG-CG 4.08Å; M146-L148 HydrophobicContact SD-CD1 4Å; M146-L148 HydrophobicContact SD-CD2 4.21Å; M146-L148 HydrophobicContact SD-CG 4.11Å
149	F	96.7	Very high	95.7	Very high	10 Å²	10	57 Å²	57	4%	0.044	29%	0.29	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-147.8	157	178.2	-90.5	-72.6	0	0	0	113.3	Y61 S62 W63 D92 P153 W155	Y61-F149 CarbonylContact C-O 3.3Å; Y61-F149 VanDerWaalsContact C-O 3.3Å; Y61-F149 VanDerWaalsContact CA-O 3.3Å; Y61-F149 WeakPolarHBondContact CA-O 3.38Å; S62-F149 PolarHBondContact N-O 3.38Å; W63-F149 HydrophobicContact CB-CB 4.26Å; W63-F149 HydrophobicContact CE3-CB 4.31Å; W63-F149 HydrophobicContact CE3-CD2 4.07Å; W63-F149 HydrophobicContact CZ3-CD2 4.27Å; W63-F149 PolarHBondContact N-O 3.22Å; W63-F149 VanDerWaalsContact N-O 3.13Å; W63-F149 PolarHBondContact O-N 3.02Å; D92-F149 HydrophobicContact CB-CE1 4.22Å; F149-P153 HydrophobicContact CB-CB 4.4Å; F149-P153 HydrophobicContact CD2-CB 3.29Å; F149-P153 HydrophobicContact CE2-CB 3.4Å; F149-P153 VanDerWaalsContact CE2-CB 3.4Å; F149-P153 HydrophobicContact CG-CB 3.94Å; F149-P153 HydrophobicContact CZ-CB 4.31Å; F149-W155 AromaticContact CD2-CH2 3.48Å; F149-W155 HydrophobicContact CD2-CH2 3.48Å; F149-W155 VanDerWaalsContact CD2-CH2 3.48Å; F149-W155 AromaticContact CD2-CZ2 3.76Å; F149-W155 HydrophobicContact CD2-CZ2 3.76Å; F149-W155 AromaticContact CD2-CZ3 3.94Å; F149-W155 HydrophobicContact CD2-CZ3 3.94Å; F149-W155 AromaticContact CE2-CD2 3.63Å; F149-W155 HydrophobicContact CE2-CD2 3.63Å; F149-W155 AromaticContact CE2-CE2 3.59Å; F149-W155 AromaticContact CE2-CE3 3.36Å; F149-W155 HydrophobicContact CE2-CE3 3.36Å; F149-W155 AromaticContact CE2-CH2 3Å; F149-W155 HydrophobicContact CE2-CH2 3Å; F149-W155 AromaticContact CE2-CZ2 3.32Å; F149-W155 HydrophobicContact CE2-CZ2 3.32Å; F149-W155 AromaticContact CE2-CZ3 3.04Å; F149-W155 HydrophobicContact CE2-CZ3 3.04Å; F149-W155 HydrophobicContact CZ-CD2 4.08Å; F149-W155 AromaticContact CZ-CE3 3.65Å; F149-W155 HydrophobicContact CZ-CE3 3.65Å; F149-W155 HydrophobicContact CZ-CH2 4.05Å; F149-W155 HydrophobicContact CZ-CZ2 4.47Å; F149-W155 AromaticContact CZ-CZ3 3.63Å; F149-W155 HydrophobicContact CZ-CZ3 3.63Å
150	V	94.4	Very high	95.8	Very high	68 Å²	68	55.1 Å²	55.1	41%	0.412	28%	0.278	S	S	.	.	S	Bend	trans	-86.6	107.4	164.5	-177.3	0	0	0	0	108.2	N60 Y61	N60-V150 WeakPolarHBondContact O-CA 3.14Å; Y61-V150 HydrophobicContact CD1-CG2 3.94Å; Y61-V150 HydrophobicContact CE1-CG2 4.23Å
151	G	93.1	Very high	95.9	Very high	31 Å²	31	54 Å²	54	32%	0.32	29%	0.285	S	S	.	.	S	Bend	trans	77.7	-157.7	-178.2	0	0	0	0	0	113.6	S62 W63	S62-G151 PolarHBondContact OG-N 3.47Å; W63-G151 WeakPolarHBondContact CB-O 3.49Å
152	E	89.3	Confident	96	Very high	182 Å²	182	51.2 Å²	51.2	85%	0.85	27%	0.27	S	S	*	.	S	Bend	trans	-69.8	135	178.6	-67.5	-170.2	170.2	0	0	111
153	P	90.1	Very high	96	Very high	35 Å²	35	52.6 Å²	52.6	23%	0.227	28%	0.281	C	S	.	.			trans	-76.1	132.1	-169.9	32.5	-38.9	0	0	0	112.8	W63 F149 W155	W63-P153 HydrophobicContact CD2-CB 4.3Å; W63-P153 HydrophobicContact CD2-CG 3.89Å; W63-P153 HydrophobicContact CE3-CB 4.12Å; W63-P153 HydrophobicContact CE3-CG 4.13Å; W63-P153 HydrophobicContact CH2-CB 4.42Å; W63-P153 HydrophobicContact CH2-CG 3.96Å; W63-P153 HydrophobicContact CZ2-CG 3.73Å; W63-P153 HydrophobicContact CZ3-CB 4.21Å; W63-P153 HydrophobicContact CZ3-CG 4.19Å; F149-P153 HydrophobicContact CB-CB 4.4Å; F149-P153 HydrophobicContact CD2-CB 3.29Å; F149-P153 HydrophobicContact CE2-CB 3.4Å; F149-P153 VanDerWaalsContact CE2-CB 3.4Å; F149-P153 HydrophobicContact CG-CB 3.94Å; F149-P153 HydrophobicContact CZ-CB 4.31Å; P153-W155 HydrophobicContact CB-CZ2 3.82Å; P153-W155 HydrophobicContact CG-CZ2 4.45Å
154	V	91.3	Very high	96	Very high	81 Å²	81	59.7 Å²	59.7	49%	0.491	31%	0.314	S	S	.	.			trans	-114.9	111.5	165.7	-179.1	0	0	0	0	108.7
155	W	89.8	Confident	96	Very high	78 Å²	78	59.4 Å²	59.4	30%	0.295	31%	0.313	S	S	.	.			trans	-91.9	6.1	-174.2	-57.2	101.7	0	0	0	114.4	W63 R147 F149 P153 A157	W63-W155 AromaticContact CH2-CZ2 3.74Å; W63-W155 HydrophobicContact CH2-CZ2 3.74Å; W63-W155 HydrophobicContact CZ3-CH2 4Å; W63-W155 AromaticContact CZ3-CZ2 3.52Å; W63-W155 HydrophobicContact CZ3-CZ2 3.52Å; R147-W155 HydrophobicContact CB-CH2 3.38Å; R147-W155 HydrophobicContact CB-CZ2 4.42Å; R147-W155 HydrophobicContact CB-CZ3 3.97Å; R147-W155 HydrophobicContact CG-CH2 4Å; R147-W155 HydrophobicContact CG-CZ3 4.33Å; R147-W155 VanDerWaalsContact NH1-CD2 3.32Å; R147-W155 VanDerWaalsContact NH1-CE2 3.28Å; R147-W155 VanDerWaalsContact NH1-CE3 3.34Å; R147-W155 VanDerWaalsContact NH1-CZ2 3.31Å; R147-W155 VanDerWaalsContact NH2-CZ2 3.27Å; F149-W155 AromaticContact CD2-CH2 3.48Å; F149-W155 HydrophobicContact CD2-CH2 3.48Å; F149-W155 VanDerWaalsContact CD2-CH2 3.48Å; F149-W155 AromaticContact CD2-CZ2 3.76Å; F149-W155 HydrophobicContact CD2-CZ2 3.76Å; F149-W155 AromaticContact CD2-CZ3 3.94Å; F149-W155 HydrophobicContact CD2-CZ3 3.94Å; F149-W155 AromaticContact CE2-CD2 3.63Å; F149-W155 HydrophobicContact CE2-CD2 3.63Å; F149-W155 AromaticContact CE2-CE2 3.59Å; F149-W155 AromaticContact CE2-CE3 3.36Å; F149-W155 HydrophobicContact CE2-CE3 3.36Å; F149-W155 AromaticContact CE2-CH2 3Å; F149-W155 HydrophobicContact CE2-CH2 3Å; F149-W155 AromaticContact CE2-CZ2 3.32Å; F149-W155 HydrophobicContact CE2-CZ2 3.32Å; F149-W155 AromaticContact CE2-CZ3 3.04Å; F149-W155 HydrophobicContact CE2-CZ3 3.04Å; F149-W155 HydrophobicContact CZ-CD2 4.08Å; F149-W155 AromaticContact CZ-CE3 3.65Å; F149-W155 HydrophobicContact CZ-CE3 3.65Å; F149-W155 HydrophobicContact CZ-CH2 4.05Å; F149-W155 HydrophobicContact CZ-CZ2 4.47Å; F149-W155 AromaticContact CZ-CZ3 3.63Å; F149-W155 HydrophobicContact CZ-CZ3 3.63Å; P153-W155 HydrophobicContact CB-CZ2 3.82Å; P153-W155 HydrophobicContact CG-CZ2 4.45Å; W155-A157 PolarHBondContact O-N 2.86Å; W155-A157 VanDerWaalsContact O-N 3.09Å
156	T	93.9	Very high	96	Very high	70 Å²	70	66.2 Å²	66.2	43%	0.429	34%	0.343	S	S	.	.			trans	-63.8	115.6	-170.5	-53	0	0	0	0	110.4	H90 Y158	H90-T156 PolarHBondContact ND1-O 3.43Å; T156-Y158 HydrophobicContact CG2-CD2 4.43Å; T156-Y158 HydrophobicContact CG2-CE1 4.04Å; T156-Y158 HydrophobicContact CG2-CE2 3.81Å
157	A	96.5	Very high	96	Very high	29 Å²	29	66.9 Å²	66.9	24%	0.24	35%	0.349	C	S	.	.			trans	-84.8	133.1	170.8	0	0	0	0	0	109.7	H88 W155	H88-A157 HydrophobicContact CB-CB 4.08Å; W155-A157 PolarHBondContact O-N 2.86Å; W155-A157 VanDerWaalsContact O-N 3.09Å
158	Y	98.4	Very high	96	Very high	75 Å²	75	66 Å²	66	29%	0.294	35%	0.346	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-109.7	103.6	171.3	-63	-82.8	0	0	0	108.8	H88 L89 L91 T156 F165	H88-Y158 VanDerWaalsContact CA-O 3.29Å; H88-Y158 WeakPolarHBondContact CA-O 3.11Å; H88-Y158 WeakPolarHBondContact CB-O 3.48Å; L89-Y158 HydrophobicContact CD1-CD2 4.33Å; L89-Y158 PolarHBondContact N-O 2.86Å; L89-Y158 PolarHBondContact O-N 2.73Å; L91-Y158 HydrophobicContact CD1-CE2 3.86Å; L91-Y158 HydrophobicContact CD2-CD2 4.37Å; L91-Y158 HydrophobicContact CD2-CE2 4.28Å; L91-Y158 HydrophobicContact CG-CD2 4.24Å; L91-Y158 HydrophobicContact CG-CE2 3.77Å; T156-Y158 HydrophobicContact CG2-CD2 4.43Å; T156-Y158 HydrophobicContact CG2-CE1 4.04Å; T156-Y158 HydrophobicContact CG2-CE2 3.81Å; Y158-F165 HydrophobicContact CD1-CE1 4.49Å; Y158-F165 AromaticContact CD1-CE2 3.41Å; Y158-F165 HydrophobicContact CD1-CE2 3.41Å; Y158-F165 VanDerWaalsContact CD1-CE2 3.41Å; Y158-F165 AromaticContact CD1-CZ 3.35Å; Y158-F165 HydrophobicContact CD1-CZ 3.35Å; Y158-F165 HydrophobicContact CD2-CE2 4.04Å; Y158-F165 HydrophobicContact CD2-CZ 4.17Å; Y158-F165 HydrophobicContact CE1-CE1 4.16Å; Y158-F165 AromaticContact CE1-CE2 3.91Å; Y158-F165 HydrophobicContact CE1-CE2 3.91Å; Y158-F165 AromaticContact CE1-CZ 3.32Å; Y158-F165 HydrophobicContact CE1-CZ 3.32Å; Y158-F165 HydrophobicContact CE2-CE2 4.48Å; Y158-F165 HydrophobicContact CE2-CZ 4.16Å; Y158-F165 HydrophobicContact CG-CD2 4.32Å; Y158-F165 AromaticContact CG-CE2 3.47Å; Y158-F165 HydrophobicContact CG-CE2 3.47Å; Y158-F165 VanDerWaalsContact CG-CE2 3.47Å; Y158-F165 AromaticContact CG-CZ 3.78Å; Y158-F165 HydrophobicContact CG-CZ 3.78Å; Y158-F165 AromaticContact CZ-CZ 3.73Å
159	N	98.6	Very high	96	Very high	79 Å²	79	67.6 Å²	67.6	42%	0.422	36%	0.362	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-60.6	143.3	179.6	-62.7	-5	0	0	0	110.3	E86 E87 P161	E86-N159 HydrophobicContact CG-CB 4.28Å; E86-N159 WeakPolarHBondContact CG-ND2 3.09Å; E87-N159 WeakPolarHBondContact O-CA 3.49Å; N159-P161 CarbonylContact O-C 3.32Å
160	R	98.5	Very high	96.1	Very high	73 Å²	73	72.2 Å²	72.2	28%	0.275	38%	0.384	S	S	.	.	S	Bend	trans	-63.8	135.3	174.9	-170.1	169.5	-170.9	178.6	-2.5	109.8	E87 D112 Y132	E87-R160 VanDerWaalsContact CD-CD 3.4Å; E87-R160 HydrophobicContact CG-CB 3.99Å; E87-R160 PolarHBondContact O-N 2.94Å; E87-R160 VanDerWaalsContact OE1-CD 3.25Å; E87-R160 WeakPolarHBondContact OE1-CD 3.34Å; E87-R160 IonicContact OE1-CZ 2.88Å; E87-R160 IonicContact OE1-NE 3.76Å; E87-R160 IonicContact OE1-NH1 2.78Å; E87-R160 PolarHBondContact OE1-NH1 2.83Å; D112-R160 IonicContact OD1-CZ 3.18Å; D112-R160 IonicContact OD1-NH1 3.48Å; D112-R160 PolarHBondContact OD1-NH1 2.92Å; D112-R160 IonicContact OD1-NH2 3.19Å; D112-R160 PolarHBondContact OD1-NH2 3.44Å; D112-R160 IonicContact OD2-CZ 3.3Å; D112-R160 IonicContact OD2-NH1 2.66Å; D112-R160 PolarHBondContact OD2-NH1 2.94Å; D112-R160 IonicContact OD2-NH2 3.99Å; D112-R160 PolarHBondContact OD2-NH2 3.24Å; Y132-R160 HydrophobicContact CD1-CB 3.95Å; Y132-R160 HydrophobicContact CD1-CG 4.12Å; Y132-R160 HydrophobicContact CE1-CB 3.55Å; Y132-R160 HydrophobicContact CE1-CG 3.56Å; Y132-R160 HydrophobicContact CE2-CG 4.09Å
161	P	98.3	Very high	96.3	Very high	109 Å²	109	69.5 Å²	69.5	71%	0.708	37%	0.366	S	S	*	.	P	Polyproline II helix	cis	-79.5	132.3	4	32	-34.6	0	0	0	114.1	N159	N159-P161 CarbonylContact O-C 3.32Å
162	A	98.4	Very high	96.5	Very high	1 Å²	1	72.1 Å²	72.1	1%	0.008	37%	0.371	C	S	.	.			trans	-135	27.7	178.8	0	0	0	0	0	111.9	L89 Y132 H164 F165	L89-A162 HydrophobicContact CD1-CB 4.23Å; L89-A162 HydrophobicContact CD2-CB 3.72Å; L89-A162 HydrophobicContact CG-CB 3.8Å; Y132-A162 HydrophobicContact CE1-CB 4.25Å; Y132-A162 PolarHBondContact OH-N 2.77Å; A162-H164 PolarHBondContact O-N 3.38Å; A162-H164 VanDerWaalsContact O-N 3.15Å; A162-F165 HydrophobicContact CB-CD2 4.07Å; A162-F165 HydrophobicContact CB-CE2 4.26Å; A162-F165 WeakPolarHBondContact O-CD2 3.43Å; A162-F165 PolarHBondContact O-N 3.2Å
163	D	98.4	Very high	96.9	Very high	86 Å²	86	70.4 Å²	70.4	46%	0.46	36%	0.361	S	S	.	.	T	Hydrogen-bonded Turn	trans	-72.1	-10	-170.2	-57.2	-67.3	0	0	0	115.2	Y132 F165 R168	Y132-D163 WeakPolarHBondContact CE2-OD1 3.28Å; Y132-D163 PolarHBondContact OH-N 2.88Å; Y132-D163 PolarHBondContact OH-OD1 3.47Å; Y132-D163 PolarHBondContact OH-OD2 2.96Å; D163-F165 VanDerWaalsContact C-N 3.32Å; D163-R168 IonicContact OD1-NE 3.94Å; D163-R168 PolarHBondContact OD1-NE 3.19Å
164	H	98.4	Very high	97.3	Very high	151 Å²	151	71.9 Å²	71.9	70%	0.699	36%	0.364	S	S	*	.	T	Hydrogen-bonded Turn	trans	-78.9	-12.1	-179.4	63.9	-84.8	0	0	0	113.7	A162	A162-H164 PolarHBondContact O-N 3.38Å; A162-H164 VanDerWaalsContact O-N 3.15Å
165	F	98.6	Very high	97.5	Very high	43 Å²	43	68.8 Å²	68.8	19%	0.189	34%	0.344	C	S	.	.	S	Bend	trans	-75	142.4	179.5	-73.2	-70.6	0	0	0	112.6	L89 L91 Y158 A162 D163 A167 R168 G169	L89-F165 HydrophobicContact CD1-CD2 4.29Å; L91-F165 HydrophobicContact CD1-CD1 4.13Å; L91-F165 HydrophobicContact CD1-CE1 4.2Å; L91-F165 HydrophobicContact CD2-CB 3.73Å; L91-F165 HydrophobicContact CD2-CD1 3.59Å; L91-F165 HydrophobicContact CD2-CD2 4.15Å; L91-F165 HydrophobicContact CD2-CE1 4.23Å; L91-F165 HydrophobicContact CD2-CG 3.55Å; L91-F165 HydrophobicContact CG-CD1 4.5Å; Y158-F165 HydrophobicContact CD1-CE1 4.49Å; Y158-F165 AromaticContact CD1-CE2 3.41Å; Y158-F165 HydrophobicContact CD1-CE2 3.41Å; Y158-F165 VanDerWaalsContact CD1-CE2 3.41Å; Y158-F165 AromaticContact CD1-CZ 3.35Å; Y158-F165 HydrophobicContact CD1-CZ 3.35Å; Y158-F165 HydrophobicContact CD2-CE2 4.04Å; Y158-F165 HydrophobicContact CD2-CZ 4.17Å; Y158-F165 HydrophobicContact CE1-CE1 4.16Å; Y158-F165 AromaticContact CE1-CE2 3.91Å; Y158-F165 HydrophobicContact CE1-CE2 3.91Å; Y158-F165 AromaticContact CE1-CZ 3.32Å; Y158-F165 HydrophobicContact CE1-CZ 3.32Å; Y158-F165 HydrophobicContact CE2-CE2 4.48Å; Y158-F165 HydrophobicContact CE2-CZ 4.16Å; Y158-F165 HydrophobicContact CG-CD2 4.32Å; Y158-F165 AromaticContact CG-CE2 3.47Å; Y158-F165 HydrophobicContact CG-CE2 3.47Å; Y158-F165 VanDerWaalsContact CG-CE2 3.47Å; Y158-F165 AromaticContact CG-CZ 3.78Å; Y158-F165 HydrophobicContact CG-CZ 3.78Å; Y158-F165 AromaticContact CZ-CZ 3.73Å; A162-F165 HydrophobicContact CB-CD2 4.07Å; A162-F165 HydrophobicContact CB-CE2 4.26Å; A162-F165 WeakPolarHBondContact O-CD2 3.43Å; A162-F165 PolarHBondContact O-N 3.2Å; D163-F165 VanDerWaalsContact C-N 3.32Å; F165-A167 VanDerWaalsContact C-N 3.31Å; F165-A167 PolarHBondContact O-N 2.92Å; F165-R168 WeakPolarHBondContact O-CB 3.41Å; F165-R168 PolarHBondContact O-N 3.36Å; F165-G169 PolarHBondContact O-N 3.08Å; F165-G169 VanDerWaalsContact O-N 3.16Å
166	E	98.4	Very high	97.8	Very high	149 Å²	149	68.9 Å²	68.9	70%	0.696	36%	0.362	S	S	*	.	H	α-helix	trans	-59.9	-41.4	177.3	-172.7	-179.3	171.3	0	0	112.1	R168 G169 Q170	E166-R168 VanDerWaalsContact C-N 3.27Å; E166-R168 PolarHBondContact O-N 2.88Å; E166-G169 CarbonylContact O-C 3.26Å; E166-G169 WeakPolarHBondContact O-CA 3.44Å; E166-G169 PolarHBondContact O-N 2.9Å; E166-Q170 HydrophobicContact CG-CG 4.21Å; E166-Q170 WeakPolarHBondContact O-CG 3.43Å; E166-Q170 PolarHBondContact O-N 3.01Å; E166-Q170 PolarHBondContact OE1-NE2 3.12Å
167	A	98.3	Very high	97.6	Very high	15 Å²	15	73.1 Å²	73.1	12%	0.124	38%	0.377	C	S	.	.	H	α-helix	trans	-54.7	-42.7	177.2	0	0	0	0	0	111.9	L91 A129 F165 Q170 Y171	L91-A167 HydrophobicContact CB-CB 4.5Å; L91-A167 HydrophobicContact CD2-CB 4.04Å; A129-A167 HydrophobicContact CB-CB 4.38Å; F165-A167 VanDerWaalsContact C-N 3.31Å; F165-A167 PolarHBondContact O-N 2.92Å; A167-Q170 PolarHBondContact O-N 2.67Å; A167-Y171 WeakPolarHBondContact O-CB 3.28Å; A167-Y171 PolarHBondContact O-N 2.9Å
168	R	98.6	Very high	96.8	Very high	22 Å²	22	73.4 Å²	73.4	8%	0.083	38%	0.376	C	S	.	.	H	α-helix	trans	-63.8	-45.5	174.1	179.6	58.5	176.5	176.1	5.8	111.4	L89 G130 Y132 D163 F165 E166 Q170 Y171 M172	L89-R168 HydrophobicContact CD2-CB 4.01Å; L89-R168 HydrophobicContact CD2-CG 4.28Å; G130-R168 WeakPolarHBondContact O-CD 3.33Å; G130-R168 PolarHBondContact O-NH1 2.85Å; Y132-R168 VanDerWaalsContact CE2-CZ 3.47Å; D163-R168 IonicContact OD1-NE 3.94Å; D163-R168 PolarHBondContact OD1-NE 3.19Å; F165-R168 WeakPolarHBondContact O-CB 3.41Å; F165-R168 PolarHBondContact O-N 3.36Å; E166-R168 VanDerWaalsContact C-N 3.27Å; E166-R168 PolarHBondContact O-N 2.88Å; R168-Q170 VanDerWaalsContact C-N 3.33Å; R168-Q170 PolarHBondContact O-N 3.13Å; R168-Y171 PolarHBondContact O-N 3.41Å; R168-M172 PolarHBondContact NH2-SD 3.31Å; R168-M172 VanDerWaalsContact NH2-SD 3.36Å; R168-M172 VanDerWaalsContact O-CG 3.31Å; R168-M172 WeakPolarHBondContact O-CG 3.41Å; R168-M172 PolarHBondContact O-N 2.9Å
169	G	98.4	Very high	94.9	Very high	33 Å²	33	75.8 Å²	75.8	34%	0.34	41%	0.411	S	S	.	.	H	α-helix	trans	-59.8	-39.9	176.3	0	0	0	0	0	113.5	F165 E166 K173	F165-G169 PolarHBondContact O-N 3.08Å; F165-G169 VanDerWaalsContact O-N 3.16Å; E166-G169 CarbonylContact O-C 3.26Å; E166-G169 WeakPolarHBondContact O-CA 3.44Å; E166-G169 PolarHBondContact O-N 2.9Å; G169-K173 WeakPolarHBondContact O-CG 3.41Å; G169-K173 PolarHBondContact O-N 3.39Å
170	Q	98.5	Very high	94.7	Very high	107 Å²	107	75.6 Å²	75.6	50%	0.5	41%	0.41	S	S	.	.	H	α-helix	trans	-67.4	-44	174.8	-68.2	179.6	2.8	0	0	111.5	E166 A167 R168 M172 K173 F174	E166-Q170 HydrophobicContact CG-CG 4.21Å; E166-Q170 WeakPolarHBondContact O-CG 3.43Å; E166-Q170 PolarHBondContact O-N 3.01Å; E166-Q170 PolarHBondContact OE1-NE2 3.12Å; A167-Q170 PolarHBondContact O-N 2.67Å; R168-Q170 VanDerWaalsContact C-N 3.33Å; R168-Q170 PolarHBondContact O-N 3.13Å; Q170-M172 VanDerWaalsContact C-N 3.34Å; Q170-M172 PolarHBondContact O-N 3.2Å; Q170-K173 WeakPolarHBondContact O-CB 3.36Å; Q170-K173 PolarHBondContact O-N 2.98Å; Q170-F174 PolarHBondContact O-N 3.48Å
171	Y	98.5	Very high	94.5	Very high	10 Å²	10	75.7 Å²	75.7	4%	0.039	42%	0.417	C	S	.	.	H	α-helix	trans	-59.1	-42.2	174.7	178.6	-112.1	0	0	0	112.5	L34 P128 G130 I131 A167 R168 K173 F174 L175	L34-Y171 WeakPolarHBondContact O-CE2 3.45Å; L34-Y171 PolarHBondContact O-OH 3.31Å; P128-Y171 HydrophobicContact CB-CD2 4.44Å; P128-Y171 HydrophobicContact CB-CE2 4.49Å; P128-Y171 HydrophobicContact CG-CD2 4.07Å; P128-Y171 HydrophobicContact CG-CE2 3.66Å; G130-Y171 WeakPolarHBondContact O-CD1 3.27Å; I131-Y171 HydrophobicContact CB-CE1 4.03Å; I131-Y171 HydrophobicContact CB-CE2 4.19Å; I131-Y171 VanDerWaalsContact CD1-OH 3.31Å; I131-Y171 WeakPolarHBondContact CD1-OH 3.41Å; I131-Y171 HydrophobicContact CG1-CE1 4.01Å; I131-Y171 HydrophobicContact CG1-CE2 4.43Å; I131-Y171 WeakPolarHBondContact CG1-OH 3.12Å; A167-Y171 WeakPolarHBondContact O-CB 3.28Å; A167-Y171 PolarHBondContact O-N 2.9Å; R168-Y171 PolarHBondContact O-N 3.41Å; Y171-K173 VanDerWaalsContact C-N 3.34Å; Y171-K173 PolarHBondContact O-N 2.96Å; Y171-F174 HydrophobicContact CD2-CD1 4.07Å; Y171-F174 HydrophobicContact CE2-CD1 4.06Å; Y171-F174 HydrophobicContact CE2-CE1 4.3Å; Y171-F174 WeakPolarHBondContact O-CB 3.5Å; Y171-F174 PolarHBondContact O-N 3.03Å; Y171-L175 HydrophobicContact CD1-CD1 4.09Å; Y171-L175 HydrophobicContact CD1-CG 4.44Å; Y171-L175 HydrophobicContact CE1-CD1 3.46Å; Y171-L175 VanDerWaalsContact CE1-CD1 3.46Å; Y171-L175 HydrophobicContact CE1-CG 3.98Å; Y171-L175 HydrophobicContact CE2-CD1 4.5Å; Y171-L175 HydrophobicContact CE2-CD2 4.18Å; Y171-L175 HydrophobicContact CE2-CG 4.15Å; Y171-L175 PolarHBondContact O-N 2.93Å
172	M	98.3	Very high	94.3	Very high	87 Å²	87	73.9 Å²	73.9	43%	0.429	40%	0.401	S	S	.	.	H	α-helix	trans	-64	-37.3	175.9	-67.1	-52.8	-65.8	0	0	112.7	R168 Q170 L175 A176	R168-M172 PolarHBondContact NH2-SD 3.31Å; R168-M172 VanDerWaalsContact NH2-SD 3.36Å; R168-M172 VanDerWaalsContact O-CG 3.31Å; R168-M172 WeakPolarHBondContact O-CG 3.41Å; R168-M172 PolarHBondContact O-N 2.9Å; Q170-M172 VanDerWaalsContact C-N 3.34Å; Q170-M172 PolarHBondContact O-N 3.2Å; M172-L175 PolarHBondContact O-N 3.09Å; M172-L175 HydrophobicContact SD-CD1 4.13Å; M172-A176 PolarHBondContact O-N 3.3Å; M172-A176 VanDerWaalsContact O-N 3.16Å
173	K	97.8	Very high	94	Very high	145 Å²	145	78.2 Å²	78.2	63%	0.63	42%	0.424	S	S	*	.	H	α-helix	trans	-64.4	-41.2	173.1	-70.8	171	-176.4	174.1	0	111.6	G169 Q170 Y171 A176 Q177	G169-K173 WeakPolarHBondContact O-CG 3.41Å; G169-K173 PolarHBondContact O-N 3.39Å; Q170-K173 WeakPolarHBondContact O-CB 3.36Å; Q170-K173 PolarHBondContact O-N 2.98Å; Y171-K173 VanDerWaalsContact C-N 3.34Å; Y171-K173 PolarHBondContact O-N 2.96Å; K173-A176 PolarHBondContact O-N 2.75Å; K173-Q177 WeakPolarHBondContact O-CG 3.3Å; K173-Q177 PolarHBondContact O-N 3.12Å
174	F	97.6	Very high	93.7	Very high	67 Å²	67	77.7 Å²	77.7	29%	0.294	42%	0.422	S	S	.	.	H	α-helix	trans	-59.3	-48.7	173.6	160.7	-95.1	0	0	0	111.3	Q170 Y171 A176 Q177 T178	Q170-F174 PolarHBondContact O-N 3.48Å; Y171-F174 HydrophobicContact CD2-CD1 4.07Å; Y171-F174 HydrophobicContact CE2-CD1 4.06Å; Y171-F174 HydrophobicContact CE2-CE1 4.3Å; Y171-F174 WeakPolarHBondContact O-CB 3.5Å; Y171-F174 PolarHBondContact O-N 3.03Å; F174-A176 VanDerWaalsContact C-N 3.26Å; F174-A176 PolarHBondContact O-N 3.26Å; F174-Q177 PolarHBondContact O-N 3.26Å; F174-T178 HydrophobicContact CD2-CG2 4.01Å; F174-T178 HydrophobicContact CE1-CG2 4.18Å; F174-T178 HydrophobicContact CE2-CG2 3.5Å; F174-T178 VanDerWaalsContact CE2-CG2 3.5Å; F174-T178 HydrophobicContact CZ-CG2 3.6Å; F174-T178 PolarHBondContact O-N 3.14Å
175	L	96.1	Very high	93.4	Very high	15 Å²	15	72.8 Å²	72.8	8%	0.079	40%	0.404	C	S	.	.	H	α-helix	trans	-59.8	-34.4	179.1	-73.7	-177.7	0	0	0	113.5	L34 K110 Y171 M172 Q177 T178	L34-L175 HydrophobicContact CD2-CD2 4.03Å; K110-L175 WeakPolarHBondContact CE-O 3.44Å; K110-L175 HydrophobicContact CG-CD2 4.31Å; K110-L175 PolarHBondContact NZ-O 2.66Å; Y171-L175 HydrophobicContact CD1-CD1 4.09Å; Y171-L175 HydrophobicContact CD1-CG 4.44Å; Y171-L175 HydrophobicContact CE1-CD1 3.46Å; Y171-L175 VanDerWaalsContact CE1-CD1 3.46Å; Y171-L175 HydrophobicContact CE1-CG 3.98Å; Y171-L175 HydrophobicContact CE2-CD1 4.5Å; Y171-L175 HydrophobicContact CE2-CD2 4.18Å; Y171-L175 HydrophobicContact CE2-CG 4.15Å; Y171-L175 PolarHBondContact O-N 2.93Å; M172-L175 PolarHBondContact O-N 3.09Å; M172-L175 HydrophobicContact SD-CD1 4.13Å; L175-Q177 PolarHBondContact O-N 3.06Å; L175-T178 PolarHBondContact O-OG1 2.95Å
176	A	94.5	Very high	93.1	Very high	81 Å²	81	74.9 Å²	74.9	67%	0.669	42%	0.419	S	S	*	.	H	α-helix	trans	-67.6	-23	177	0	0	0	0	0	113	M172 K173 F174	M172-A176 PolarHBondContact O-N 3.3Å; M172-A176 VanDerWaalsContact O-N 3.16Å; K173-A176 PolarHBondContact O-N 2.75Å; F174-A176 VanDerWaalsContact C-N 3.26Å; F174-A176 PolarHBondContact O-N 3.26Å
177	Q	91.6	Very high	92.7	Very high	159 Å²	159	69.2 Å²	69.2	74%	0.743	40%	0.398	S	S	*	.	H	α-helix	trans	-91.4	-22.5	-178.9	-66.4	172.2	-2.3	0	0	113.3	K173 F174 L175 A179	K173-Q177 WeakPolarHBondContact O-CG 3.3Å; K173-Q177 PolarHBondContact O-N 3.12Å; F174-Q177 PolarHBondContact O-N 3.26Å; L175-Q177 PolarHBondContact O-N 3.06Å; Q177-A179 VanDerWaalsContact C-N 3.31Å; Q177-A179 PolarHBondContact O-N 3.36Å
178	T	79.5	Confident	92.2	Very high	34 Å²	34	73.8 Å²	73.8	21%	0.209	42%	0.421	C	S	.	.			trans	-91.3	29.1	-175.2	58.7	0	0	0	0	114.1	R33 K110 F174 L175	R33-T178 PolarHBondContact O-OG1 3.25Å; K110-T178 PolarHBondContact NZ-O 3.18Å; K110-T178 PolarHBondContact NZ-OG1 3.45Å; F174-T178 HydrophobicContact CD2-CG2 4.01Å; F174-T178 HydrophobicContact CE1-CG2 4.18Å; F174-T178 HydrophobicContact CE2-CG2 3.5Å; F174-T178 VanDerWaalsContact CE2-CG2 3.5Å; F174-T178 HydrophobicContact CZ-CG2 3.6Å; F174-T178 PolarHBondContact O-N 3.14Å; L175-T178 PolarHBondContact O-OG1 2.95Å
179	A	56.9	Low	91.6	Very high	125 Å²	125	78.5 Å²	78.5	100%	1.033	45%	0.451	S	S	*	.			trans	-72.2	0	179.2	0	0	0	0	0	111.9	Q177	Q177-A179 VanDerWaalsContact C-N 3.31Å; Q177-A179 PolarHBondContact O-N 3.36Å

Retrieved 179 of 179 residues in 80.4 ms (Link to these results)

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