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Isoform 2 of Acyl-CoA desaturase 3 AlphaSync

Canonical isoform description: Stearoyl-CoA desaturase that utilizes O(2) and electrons from reduced cytochrome b5 to introduce the first double bond into saturated fatty acyl-CoA substrates. Catalyzes the insertion of a cis double bond at the delta-9 position into fatty acyl-CoA substrates including palmitoyl-CoA^1,2. Has a strong preference for saturated fatty acids with chain lengths of 14 or 16 carbon atoms (C14:0 and C16:0), and has only very low activity with stearatate (C18:0)^3,4. Required for the biosynthesis of membrane phospholipids, cholesterol esters and triglycerides (By similarity).

AlphaFold DB , UniProt , Accession Q99PL7-2 (canonical: Q99PL7), Species MOUSE (Mus musculus, Mouse), Gene Scd3, Length 135 aa.

						>SCD3_MOUSE|Q99PL7-2|Scd3
MCFILPTLVPWYCWGETFLNSFYVATLLRYAVVLNATWLVNSAAHLYGYRPYDKNIDPRQNALVSLGSMGEGFHNYHHAFPYDYSASEYRWHINFTTFFIDCMAALGLAYDRKRVSKATVLARIKRTGDGSHKSG
					

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(Predicted Aligned Error values between residue pairs)

Download Structure AlphaSync Parameters PDB PAE Table

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	93.2	Very high	97.7	Very high	182 Å²	182	75.8 Å²	75.8	90%	0.897	38%	0.38	S	S	*	.				0	-42.9	0	-56.3	-45.5	-78.9	0	0	114	L5 P6	M1-L5 HydrophobicContact CE-CD1 4.15Å; M1-L5 HydrophobicContact SD-CD1 4.09Å; M1-P6 WeakPolarHBondContact O-CD 3.33Å
2	C	97	Very high	97.7	Very high	41 Å²	41	86.2 Å²	86.2	28%	0.277	41%	0.414	S	S	.	.			trans	-79.7	-33.7	-173.7	-163.9	0	0	0	0	115.6	P6 R29 Y30	C2-P6 WeakPolarHBondContact O-CG 3.34Å; C2-R29 PolarHBondContact O-NH2 3.02Å; C2-R29 VanDerWaalsContact O-NH2 3.08Å; C2-R29 PolarHBondContact SG-NH2 3.23Å; C2-Y30 WeakPolarHBondContact SG-CD2 3.31Å; C2-Y30 VanDerWaalsContact SG-CE2 3.57Å
3	F	97.5	Very high	97.8	Very high	98 Å²	98	86.2 Å²	86.2	43%	0.43	43%	0.427	S	S	.	.	S	Bend	trans	-118.1	-64.3	-171.5	-57.8	-77.6	0	0	0	113.7	P6 T7 T26 Y30	F3-P6 WeakPolarHBondContact O-CD 3.3Å; F3-P6 WeakPolarHBondContact O-CG 3.2Å; F3-T7 WeakPolarHBondContact O-CB 3.12Å; F3-T7 PolarHBondContact O-N 2.8Å; F3-T7 VanDerWaalsContact O-N 3.15Å; F3-T7 PolarHBondContact O-OG1 3.44Å; F3-T26 HydrophobicContact CB-CG2 4.18Å; F3-T26 HydrophobicContact CD1-CG2 3.65Å; F3-T26 HydrophobicContact CG-CG2 4.35Å; F3-T26 PolarHBondContact O-OG1 3.35Å; F3-Y30 HydrophobicContact CE1-CD1 4.23Å; F3-Y30 HydrophobicContact CZ-CD1 4.24Å; F3-Y30 HydrophobicContact CZ-CE1 4.11Å
4	I	98	Very high	97.8	Very high	128 Å²	128	91.7 Å²	91.7	66%	0.656	44%	0.441	S	S	*	.	H	α-helix	trans	-58.9	-57.4	-173.4	-60.9	173.2	0	0	0	111.7	T7 L8	I4-T7 PolarHBondContact O-N 2.87Å; I4-L8 HydrophobicContact CG2-CD1 3.66Å; I4-L8 HydrophobicContact CG2-CG 4.19Å; I4-L8 WeakPolarHBondContact O-CG 3.37Å; I4-L8 PolarHBondContact O-N 3.07Å
5	L	98.1	Very high	97.8	Very high	85 Å²	85	89.9 Å²	89.9	45%	0.445	46%	0.455	S	S	.	.	H	α-helix	trans	-59.5	-50.7	-176.9	-170.4	149.3	0	0	0	113.8	M1 T7 L8 V9	M1-L5 HydrophobicContact CE-CD1 4.15Å; M1-L5 HydrophobicContact SD-CD1 4.09Å; L5-T7 PolarHBondContact O-N 2.94Å; L5-L8 PolarHBondContact O-N 3.1Å; L5-V9 HydrophobicContact CD2-CG2 3.9Å; L5-V9 HydrophobicContact CG-CG2 4.12Å; L5-V9 WeakPolarHBondContact O-CG2 3.48Å; L5-V9 PolarHBondContact O-N 3.06Å
6	P	98.3	Very high	97.9	Very high	23 Å²	23	88.3 Å²	88.3	15%	0.149	45%	0.446	C	S	.	.	H	α-helix	trans	-68.6	-15.9	178.3	24.2	-32.6	0	0	0	113.9	M1 C2 F3 P10	M1-P6 WeakPolarHBondContact O-CD 3.33Å; C2-P6 WeakPolarHBondContact O-CG 3.34Å; F3-P6 WeakPolarHBondContact O-CD 3.3Å; F3-P6 WeakPolarHBondContact O-CG 3.2Å; P6-P10 WeakPolarHBondContact O-CD 3.28Å; P6-P10 WeakPolarHBondContact O-CG 3.29Å
7	T	98.5	Very high	97.9	Very high	8 Å²	8	87.5 Å²	87.5	5%	0.049	45%	0.446	C	S	.	.	H	α-helix	trans	-80.6	-44.8	169.2	-59.5	0	0	0	0	111.3	F3 I4 L5 F18 S21 F22 T26	F3-T7 WeakPolarHBondContact O-CB 3.12Å; F3-T7 PolarHBondContact O-N 2.8Å; F3-T7 VanDerWaalsContact O-N 3.15Å; F3-T7 PolarHBondContact O-OG1 3.44Å; I4-T7 PolarHBondContact O-N 2.87Å; L5-T7 PolarHBondContact O-N 2.94Å; T7-F18 HydrophobicContact CG2-CD2 4.38Å; T7-F18 HydrophobicContact CG2-CE2 3.84Å; T7-F18 HydrophobicContact CG2-CZ 4.04Å; T7-S21 WeakPolarHBondContact O-CB 3.31Å; T7-F22 HydrophobicContact CG2-CB 3.98Å; T7-F22 HydrophobicContact CG2-CD2 4.17Å; T7-T26 PolarHBondContact N-OG1 3.46Å; T7-T26 PolarHBondContact OG1-OG1 2.89Å
8	L	98.5	Very high	97.9	Very high	75 Å²	75	88 Å²	88	39%	0.393	45%	0.445	S	S	.	.	H	α-helix	trans	-76.7	-33.4	-173.7	-64.5	-177.3	0	0	0	113.5	I4 L5 W11 Y12 F18	I4-L8 HydrophobicContact CG2-CD1 3.66Å; I4-L8 HydrophobicContact CG2-CG 4.19Å; I4-L8 WeakPolarHBondContact O-CG 3.37Å; I4-L8 PolarHBondContact O-N 3.07Å; L5-L8 PolarHBondContact O-N 3.1Å; L8-W11 HydrophobicContact CD2-CE3 3.82Å; L8-W11 HydrophobicContact CD2-CZ3 4.08Å; L8-W11 PolarHBondContact O-N 2.95Å; L8-Y12 VanDerWaalsContact O-CB 3.24Å; L8-Y12 WeakPolarHBondContact O-CB 3.36Å; L8-Y12 PolarHBondContact O-N 2.82Å; L8-F18 HydrophobicContact CD2-CE2 4.49Å
9	V	98.5	Very high	97.9	Very high	57 Å²	57	89.1 Å²	89.1	35%	0.345	45%	0.452	S	S	.	.	H	α-helix	trans	-61.6	-50.9	-176.9	166.6	0	0	0	0	112.3	L5 W11 Y12 C13 W14	L5-V9 HydrophobicContact CD2-CG2 3.9Å; L5-V9 HydrophobicContact CG-CG2 4.12Å; L5-V9 WeakPolarHBondContact O-CG2 3.48Å; L5-V9 PolarHBondContact O-N 3.06Å; V9-W11 VanDerWaalsContact C-N 3.33Å; V9-W11 PolarHBondContact O-N 2.71Å; V9-Y12 PolarHBondContact O-N 3.46Å; V9-C13 WeakPolarHBondContact O-CB 3.47Å; V9-C13 PolarHBondContact O-N 2.84Å; V9-C13 PolarHBondContact O-SG 3.49Å; V9-W14 HydrophobicContact CG1-CH2 3.9Å; V9-W14 HydrophobicContact CG1-CZ3 3.69Å
10	P	98.4	Very high	98	Very high	8 Å²	8	88.5 Å²	88.5	5%	0.052	45%	0.45	C	S	.	.	H	α-helix	trans	-62.1	-41.4	177.1	-23.2	34.2	0	0	0	113.7	P6 W14 G15 E16 A25	P6-P10 WeakPolarHBondContact O-CD 3.28Å; P6-P10 WeakPolarHBondContact O-CG 3.29Å; P10-W14 HydrophobicContact CB-CD2 4.38Å; P10-W14 VanDerWaalsContact CB-CE2 3.45Å; P10-W14 HydrophobicContact CB-CH2 3.88Å; P10-W14 HydrophobicContact CB-CZ2 3.19Å; P10-W14 HydrophobicContact CG-CH2 3.77Å; P10-W14 HydrophobicContact CG-CZ2 3.43Å; P10-W14 VanDerWaalsContact CG-CZ2 3.43Å; P10-W14 PolarHBondContact O-N 3.03Å; P10-G15 PolarHBondContact O-N 2.85Å; P10-E16 HydrophobicContact CB-CB 3.93Å; P10-E16 HydrophobicContact CB-CG 4.31Å; P10-E16 PolarHBondContact O-N 2.71Å; P10-A25 HydrophobicContact CG-CB 3.92Å
11	W	98.5	Very high	98	Very high	129 Å²	129	84.3 Å²	84.3	49%	0.489	43%	0.429	S	S	.	.	H	α-helix	trans	-63.2	-43	179.9	-178.1	49.2	0	0	0	111.9	L8 V9 E16 F18 S21	L8-W11 HydrophobicContact CD2-CE3 3.82Å; L8-W11 HydrophobicContact CD2-CZ3 4.08Å; L8-W11 PolarHBondContact O-N 2.95Å; V9-W11 VanDerWaalsContact C-N 3.33Å; V9-W11 PolarHBondContact O-N 2.71Å; W11-E16 WeakPolarHBondContact CA-O 3.37Å; W11-E16 VanDerWaalsContact CD1-O 3.23Å; W11-F18 AromaticContact CD2-CD2 3.92Å; W11-F18 HydrophobicContact CD2-CD2 3.92Å; W11-F18 HydrophobicContact CE3-CD2 4.13Å; W11-F18 HydrophobicContact CG-CB 4.38Å; W11-F18 HydrophobicContact CG-CD2 4.21Å; W11-S21 PolarHBondContact N-OG 3.43Å
12	Y	98.2	Very high	98.2	Very high	200 Å²	200	79.1 Å²	79.1	78%	0.784	40%	0.401	S	S	*	.	H	α-helix	trans	-84.7	-40.8	-176.4	-170.5	-109.9	0	0	0	113.6	L8 V9	L8-Y12 VanDerWaalsContact O-CB 3.24Å; L8-Y12 WeakPolarHBondContact O-CB 3.36Å; L8-Y12 PolarHBondContact O-N 2.82Å; V9-Y12 PolarHBondContact O-N 3.46Å
13	C	98.5	Very high	98.3	Very high	86 Å²	86	84 Å²	84	58%	0.581	41%	0.414	S	S	*	.	H	α-helix	trans	-86.8	-30.9	-168.6	-64.9	0	0	0	0	114.5	V9	V9-C13 WeakPolarHBondContact O-CB 3.47Å; V9-C13 PolarHBondContact O-N 2.84Å; V9-C13 PolarHBondContact O-SG 3.49Å
14	W	98.3	Very high	98.4	Very high	164 Å²	164	83.1 Å²	83.1	62%	0.621	42%	0.417	S	S	*	.	S	Bend	trans	-134.5	16.4	179.9	58.8	85.4	0	0	0	113.9	V9 P10 E16	V9-W14 HydrophobicContact CG1-CH2 3.9Å; V9-W14 HydrophobicContact CG1-CZ3 3.69Å; P10-W14 HydrophobicContact CB-CD2 4.38Å; P10-W14 VanDerWaalsContact CB-CE2 3.45Å; P10-W14 HydrophobicContact CB-CH2 3.88Å; P10-W14 HydrophobicContact CB-CZ2 3.19Å; P10-W14 HydrophobicContact CG-CH2 3.77Å; P10-W14 HydrophobicContact CG-CZ2 3.43Å; P10-W14 VanDerWaalsContact CG-CZ2 3.43Å; P10-W14 PolarHBondContact O-N 3.03Å; W14-E16 VanDerWaalsContact C-N 3.28Å; W14-E16 PolarHBondContact O-N 3.07Å
15	G	97.8	Very high	98.4	Very high	64 Å²	64	78.6 Å²	78.6	66%	0.66	40%	0.399	S	S	*	.			trans	66.8	24.9	171.5	0	0	0	0	0	114.5	P10	P10-G15 PolarHBondContact O-N 2.85Å
16	E	98.4	Very high	98.4	Very high	65 Å²	65	74.5 Å²	74.5	30%	0.304	38%	0.378	S	S	.	.			trans	-60.2	145.9	171.8	178.6	58.5	-93.2	0	0	109.8	P10 W11 W14 F18 N20 S21	P10-E16 HydrophobicContact CB-CB 3.93Å; P10-E16 HydrophobicContact CB-CG 4.31Å; P10-E16 PolarHBondContact O-N 2.71Å; W11-E16 WeakPolarHBondContact CA-O 3.37Å; W11-E16 VanDerWaalsContact CD1-O 3.23Å; W14-E16 VanDerWaalsContact C-N 3.28Å; W14-E16 PolarHBondContact O-N 3.07Å; E16-F18 PolarHBondContact O-N 3.1Å; E16-N20 VanDerWaalsContact CD-CB 3.47Å; E16-N20 HydrophobicContact CG-CB 3.8Å; E16-N20 WeakPolarHBondContact OE1-CB 3.41Å; E16-N20 PolarHBondContact OE1-ND2 3.06Å; E16-S21 VanDerWaalsContact CG-OG 3.31Å; E16-S21 WeakPolarHBondContact CG-OG 3.48Å
17	T	98.4	Very high	98.4	Very high	74 Å²	74	76.4 Å²	76.4	45%	0.454	39%	0.386	S	S	.	.			trans	-60.8	144.5	176.8	67.3	0	0	0	0	110.6	L19 N20 S21	T17-L19 PolarHBondContact O-N 3.17Å; T17-N20 PolarHBondContact O-N 2.91Å; T17-N20 VanDerWaalsContact OG1-CB 3.28Å; T17-N20 WeakPolarHBondContact OG1-CB 3.49Å; T17-N20 PolarHBondContact OG1-N 3.4Å; T17-N20 PolarHBondContact OG1-ND2 2.82Å; T17-S21 PolarHBondContact O-N 3.24Å; T17-S21 PolarHBondContact O-OG 3.38Å
18	F	98.4	Very high	98.4	Very high	97 Å²	97	80.7 Å²	80.7	43%	0.425	41%	0.408	S	S	.	.	H	α-helix	trans	-56.1	-39.4	179.6	-177.2	-91.5	0	0	0	111.7	T7 L8 W11 E16 S21 F22	T7-F18 HydrophobicContact CG2-CD2 4.38Å; T7-F18 HydrophobicContact CG2-CE2 3.84Å; T7-F18 HydrophobicContact CG2-CZ 4.04Å; L8-F18 HydrophobicContact CD2-CE2 4.49Å; W11-F18 AromaticContact CD2-CD2 3.92Å; W11-F18 HydrophobicContact CD2-CD2 3.92Å; W11-F18 HydrophobicContact CE3-CD2 4.13Å; W11-F18 HydrophobicContact CG-CB 4.38Å; W11-F18 HydrophobicContact CG-CD2 4.21Å; E16-F18 PolarHBondContact O-N 3.1Å; F18-S21 PolarHBondContact O-N 3.35Å; F18-F22 WeakPolarHBondContact O-CB 3.39Å; F18-F22 PolarHBondContact O-N 3.14Å
19	L	98.4	Very high	98.4	Very high	109 Å²	109	81.5 Å²	81.5	57%	0.571	41%	0.406	S	S	*	.	H	α-helix	trans	-64	-46.9	178.3	-66	177.9	0	0	0	112.4	T17 S21 F22 Y23	T17-L19 PolarHBondContact O-N 3.17Å; L19-S21 VanDerWaalsContact C-N 3.35Å; L19-F22 PolarHBondContact O-N 3.05Å; L19-Y23 HydrophobicContact CB-CD2 4.45Å; L19-Y23 HydrophobicContact CD2-CE2 4.21Å; L19-Y23 WeakPolarHBondContact O-CB 3.37Å; L19-Y23 VanDerWaalsContact O-CD2 3.3Å; L19-Y23 WeakPolarHBondContact O-CD2 3.44Å; L19-Y23 PolarHBondContact O-N 3.04Å
20	N	98.6	Very high	98.4	Very high	77 Å²	77	82.9 Å²	82.9	41%	0.412	41%	0.406	S	S	.	.	H	α-helix	trans	-63.9	-41.9	176.2	-72.2	-7.5	0	0	0	111.4	E16 T17 F22 V24	E16-N20 VanDerWaalsContact CD-CB 3.47Å; E16-N20 HydrophobicContact CG-CB 3.8Å; E16-N20 WeakPolarHBondContact OE1-CB 3.41Å; E16-N20 PolarHBondContact OE1-ND2 3.06Å; T17-N20 PolarHBondContact O-N 2.91Å; T17-N20 VanDerWaalsContact OG1-CB 3.28Å; T17-N20 WeakPolarHBondContact OG1-CB 3.49Å; T17-N20 PolarHBondContact OG1-N 3.4Å; T17-N20 PolarHBondContact OG1-ND2 2.82Å; N20-F22 VanDerWaalsContact C-N 3.27Å; N20-F22 PolarHBondContact O-N 3.49Å; N20-V24 WeakPolarHBondContact O-CA 3.37Å; N20-V24 VanDerWaalsContact O-CB 3.25Å; N20-V24 WeakPolarHBondContact O-CB 3.24Å; N20-V24 PolarHBondContact O-N 3.1Å
21	S	98.4	Very high	98.4	Very high	1 Å²	1	84.4 Å²	84.4	1%	0.007	42%	0.419	C	S	.	.	I	π-helix	trans	-58.7	-41	176.8	-53.6	0	0	0	0	111.7	T7 W11 E16 T17 F18 L19 A25 T26	T7-S21 WeakPolarHBondContact O-CB 3.31Å; W11-S21 PolarHBondContact N-OG 3.43Å; E16-S21 VanDerWaalsContact CG-OG 3.31Å; E16-S21 WeakPolarHBondContact CG-OG 3.48Å; T17-S21 PolarHBondContact O-N 3.24Å; T17-S21 PolarHBondContact O-OG 3.38Å; F18-S21 PolarHBondContact O-N 3.35Å; L19-S21 VanDerWaalsContact C-N 3.35Å; S21-A25 WeakPolarHBondContact O-CB 3.49Å; S21-A25 PolarHBondContact O-N 2.94Å; S21-T26 PolarHBondContact O-N 3.41Å
22	F	98.4	Very high	98.4	Very high	72 Å²	72	82.4 Å²	82.4	32%	0.316	42%	0.421	S	S	.	.	I	π-helix	trans	-74.4	-51.9	178.7	-176	-113.8	0	0	0	112.6	T7 F18 L19 N20 T26 L27	T7-F22 HydrophobicContact CG2-CB 3.98Å; T7-F22 HydrophobicContact CG2-CD2 4.17Å; F18-F22 WeakPolarHBondContact O-CB 3.39Å; F18-F22 PolarHBondContact O-N 3.14Å; L19-F22 PolarHBondContact O-N 3.05Å; N20-F22 VanDerWaalsContact C-N 3.27Å; N20-F22 PolarHBondContact O-N 3.49Å; F22-T26 VanDerWaalsContact O-CB 3.25Å; F22-T26 WeakPolarHBondContact O-CB 3.28Å; F22-L27 HydrophobicContact CD1-CD1 4.14Å; F22-L27 HydrophobicContact CE1-CD1 3.64Å; F22-L27 HydrophobicContact CE1-CG 4.31Å; F22-L27 HydrophobicContact CZ-CD1 3.94Å; F22-L27 HydrophobicContact CZ-CD2 4.37Å; F22-L27 HydrophobicContact CZ-CG 4.25Å; F22-L27 PolarHBondContact O-N 3.46Å
23	Y	98.6	Very high	98.4	Very high	143 Å²	143	76.3 Å²	76.3	56%	0.561	40%	0.404	S	S	*	.	I	π-helix	trans	-73.5	-37.4	-175.4	-75.6	-65.4	0	0	0	113.4	L19 L27 L28	L19-Y23 HydrophobicContact CB-CD2 4.45Å; L19-Y23 HydrophobicContact CD2-CE2 4.21Å; L19-Y23 WeakPolarHBondContact O-CB 3.37Å; L19-Y23 VanDerWaalsContact O-CD2 3.3Å; L19-Y23 WeakPolarHBondContact O-CD2 3.44Å; L19-Y23 PolarHBondContact O-N 3.04Å; Y23-L27 HydrophobicContact CD1-CD1 3.76Å; Y23-L27 HydrophobicContact CE1-CD1 4.02Å; Y23-L28 WeakPolarHBondContact O-CB 3.37Å; Y23-L28 PolarHBondContact O-N 3.43Å
24	V	98.5	Very high	98.4	Very high	80 Å²	80	74.4 Å²	74.4	49%	0.485	39%	0.388	S	S	.	.	I	π-helix	trans	-93.8	-63.7	-174.4	-176.2	0	0	0	0	111.3	N20 T26 L28 R29	N20-V24 WeakPolarHBondContact O-CA 3.37Å; N20-V24 VanDerWaalsContact O-CB 3.25Å; N20-V24 WeakPolarHBondContact O-CB 3.24Å; N20-V24 PolarHBondContact O-N 3.1Å; V24-T26 PolarHBondContact O-N 3.09Å; V24-L28 HydrophobicContact CG1-CD2 4.42Å; V24-R29 PolarHBondContact O-N 3.11Å; V24-R29 VanDerWaalsContact O-N 3.15Å
25	A	98.2	Very high	98.4	Very high	33 Å²	33	70.6 Å²	70.6	27%	0.273	38%	0.38	S	S	.	.	I	π-helix	trans	-67.9	-22.9	-173.8	0	0	0	0	0	112.8	P10 S21 R29	P10-A25 HydrophobicContact CG-CB 3.92Å; S21-A25 WeakPolarHBondContact O-CB 3.49Å; S21-A25 PolarHBondContact O-N 2.94Å; A25-R29 VanDerWaalsContact O-CB 3.27Å; A25-R29 WeakPolarHBondContact O-CB 3.36Å; A25-R29 VanDerWaalsContact O-CD 3.3Å; A25-R29 WeakPolarHBondContact O-CD 3.5Å; A25-R29 PolarHBondContact O-NE 3.08Å
26	T	98.5	Very high	98.4	Very high	0 Å²	0	68.5 Å²	68.5	0%	0	36%	0.356	C	S	.	.	I	π-helix	trans	-106.2	-69.1	179.9	-61.4	0	0	0	0	112.8	F3 T7 S21 F22 V24 Y30	F3-T26 HydrophobicContact CB-CG2 4.18Å; F3-T26 HydrophobicContact CD1-CG2 3.65Å; F3-T26 HydrophobicContact CG-CG2 4.35Å; F3-T26 PolarHBondContact O-OG1 3.35Å; T7-T26 PolarHBondContact N-OG1 3.46Å; T7-T26 PolarHBondContact OG1-OG1 2.89Å; S21-T26 PolarHBondContact O-N 3.41Å; F22-T26 VanDerWaalsContact O-CB 3.25Å; F22-T26 WeakPolarHBondContact O-CB 3.28Å; V24-T26 PolarHBondContact O-N 3.09Å; T26-Y30 WeakPolarHBondContact O-CB 3.4Å; T26-Y30 PolarHBondContact O-N 3.04Å
27	L	98.5	Very high	98.4	Very high	62 Å²	62	69 Å²	69	33%	0.325	36%	0.363	S	S	.	.	I	π-helix	trans	-69.6	-51.3	-171	-65.1	-177.8	0	0	0	112.9	F22 Y23 Y30 A31	F22-L27 HydrophobicContact CD1-CD1 4.14Å; F22-L27 HydrophobicContact CE1-CD1 3.64Å; F22-L27 HydrophobicContact CE1-CG 4.31Å; F22-L27 HydrophobicContact CZ-CD1 3.94Å; F22-L27 HydrophobicContact CZ-CD2 4.37Å; F22-L27 HydrophobicContact CZ-CG 4.25Å; F22-L27 PolarHBondContact O-N 3.46Å; Y23-L27 HydrophobicContact CD1-CD1 3.76Å; Y23-L27 HydrophobicContact CE1-CD1 4.02Å; L27-Y30 PolarHBondContact O-N 2.89Å; L27-A31 WeakPolarHBondContact O-CB 3.37Å; L27-A31 PolarHBondContact O-N 2.94Å
28	L	98.7	Very high	98.4	Very high	98 Å²	98	72 Å²	72	51%	0.513	37%	0.367	S	S	.	.	I	π-helix	trans	-62.9	-48.1	178.9	179.4	62.3	0	0	0	111.2	Y23 V24 Y30 A31 V32	Y23-L28 WeakPolarHBondContact O-CB 3.37Å; Y23-L28 PolarHBondContact O-N 3.43Å; V24-L28 HydrophobicContact CG1-CD2 4.42Å; L28-Y30 VanDerWaalsContact C-N 3.28Å; L28-Y30 PolarHBondContact O-N 3.28Å; L28-A31 PolarHBondContact O-N 3.1Å; L28-V32 HydrophobicContact CD1-CG2 4.02Å; L28-V32 HydrophobicContact CG-CG2 4.3Å; L28-V32 WeakPolarHBondContact O-CB 3.47Å; L28-V32 VanDerWaalsContact O-CG2 3.3Å; L28-V32 WeakPolarHBondContact O-CG2 3.48Å; L28-V32 PolarHBondContact O-N 2.82Å
29	R	98.4	Very high	98.4	Very high	93 Å²	93	71.2 Å²	71.2	35%	0.351	37%	0.367	S	S	.	.	H	α-helix	trans	-51.4	-49.1	174	178.7	-147.9	59.4	89.1	-0.6	111.3	C2 V24 A25 V32 V33	C2-R29 PolarHBondContact O-NH2 3.02Å; C2-R29 VanDerWaalsContact O-NH2 3.08Å; C2-R29 PolarHBondContact SG-NH2 3.23Å; V24-R29 PolarHBondContact O-N 3.11Å; V24-R29 VanDerWaalsContact O-N 3.15Å; A25-R29 VanDerWaalsContact O-CB 3.27Å; A25-R29 WeakPolarHBondContact O-CB 3.36Å; A25-R29 VanDerWaalsContact O-CD 3.3Å; A25-R29 WeakPolarHBondContact O-CD 3.5Å; A25-R29 PolarHBondContact O-NE 3.08Å; R29-V32 PolarHBondContact O-N 2.84Å; R29-V33 VanDerWaalsContact O-CG2 3.31Å; R29-V33 WeakPolarHBondContact O-CG2 3.41Å; R29-V33 PolarHBondContact O-N 3.39Å
30	Y	98.5	Very high	98.4	Very high	85 Å²	85	66.7 Å²	66.7	33%	0.333	34%	0.343	S	S	.	.	H	α-helix	trans	-64.6	-44.8	-178.7	-175.9	-121.4	0	0	0	112.1	C2 F3 T26 L27 L28 V32 V33 L34	C2-Y30 WeakPolarHBondContact SG-CD2 3.31Å; C2-Y30 VanDerWaalsContact SG-CE2 3.57Å; F3-Y30 HydrophobicContact CE1-CD1 4.23Å; F3-Y30 HydrophobicContact CZ-CD1 4.24Å; F3-Y30 HydrophobicContact CZ-CE1 4.11Å; T26-Y30 WeakPolarHBondContact O-CB 3.4Å; T26-Y30 PolarHBondContact O-N 3.04Å; L27-Y30 PolarHBondContact O-N 2.89Å; L28-Y30 VanDerWaalsContact C-N 3.28Å; L28-Y30 PolarHBondContact O-N 3.28Å; Y30-V32 PolarHBondContact O-N 3.28Å; Y30-V33 PolarHBondContact O-N 3.38Å; Y30-L34 HydrophobicContact CD1-CD1 3.97Å; Y30-L34 HydrophobicContact CD2-CG 4.44Å; Y30-L34 HydrophobicContact CE1-CD1 3.46Å; Y30-L34 VanDerWaalsContact CE1-CD1 3.46Å; Y30-L34 HydrophobicContact CE1-CG 4.24Å; Y30-L34 HydrophobicContact CE2-CD1 4.19Å; Y30-L34 HydrophobicContact CE2-CD2 4.31Å; Y30-L34 HydrophobicContact CE2-CG 4.08Å; Y30-L34 WeakPolarHBondContact O-CG 3.23Å; Y30-L34 PolarHBondContact O-N 3.43Å
31	A	98.6	Very high	98.4	Very high	40 Å²	40	68.1 Å²	68.1	33%	0.331	35%	0.351	S	S	.	.	H	α-helix	trans	-61.6	-42.2	176.9	0	0	0	0	0	112.1	L27 L28 L34 N35	L27-A31 WeakPolarHBondContact O-CB 3.37Å; L27-A31 PolarHBondContact O-N 2.94Å; L28-A31 PolarHBondContact O-N 3.1Å; A31-L34 PolarHBondContact O-N 3.36Å; A31-N35 WeakPolarHBondContact O-CB 3.17Å; A31-N35 PolarHBondContact O-N 2.96Å; A31-N35 PolarHBondContact O-ND2 3.13Å
32	V	98.3	Very high	98.3	Very high	88 Å²	88	70.6 Å²	70.6	53%	0.533	37%	0.368	S	S	.	.	H	α-helix	trans	-61.9	-47.4	176.3	169.4	0	0	0	0	110.8	L28 R29 Y30 L34 N35 A36	L28-V32 HydrophobicContact CD1-CG2 4.02Å; L28-V32 HydrophobicContact CG-CG2 4.3Å; L28-V32 WeakPolarHBondContact O-CB 3.47Å; L28-V32 VanDerWaalsContact O-CG2 3.3Å; L28-V32 WeakPolarHBondContact O-CG2 3.48Å; L28-V32 PolarHBondContact O-N 2.82Å; R29-V32 PolarHBondContact O-N 2.84Å; Y30-V32 PolarHBondContact O-N 3.28Å; V32-L34 PolarHBondContact O-N 2.99Å; V32-N35 PolarHBondContact O-N 3.34Å; V32-A36 VanDerWaalsContact O-CB 3.29Å; V32-A36 WeakPolarHBondContact O-CB 3.16Å; V32-A36 PolarHBondContact O-N 2.85Å
33	V	98.2	Very high	98.3	Very high	72 Å²	72	67.8 Å²	67.8	44%	0.436	36%	0.359	S	S	.	.	H	α-helix	trans	-59.9	-47.6	178	170.4	0	0	0	0	111	R29 Y30 N35 A36 T37	R29-V33 VanDerWaalsContact O-CG2 3.31Å; R29-V33 WeakPolarHBondContact O-CG2 3.41Å; R29-V33 PolarHBondContact O-N 3.39Å; Y30-V33 PolarHBondContact O-N 3.38Å; V33-N35 PolarHBondContact O-N 3.26Å; V33-A36 PolarHBondContact O-N 2.98Å; V33-T37 PolarHBondContact O-N 3.46Å; V33-T37 PolarHBondContact O-OG1 3.01Å; V33-T37 VanDerWaalsContact O-OG1 3.09Å
34	L	98.5	Very high	98.3	Very high	45 Å²	45	61 Å²	61	24%	0.236	33%	0.332	C	S	.	.	H	α-helix	trans	-59.2	-49.5	178.2	-76.7	179.2	0	0	0	112.1	Y30 A31 V32 A36 T37 W38	Y30-L34 HydrophobicContact CD1-CD1 3.97Å; Y30-L34 HydrophobicContact CD2-CG 4.44Å; Y30-L34 HydrophobicContact CE1-CD1 3.46Å; Y30-L34 VanDerWaalsContact CE1-CD1 3.46Å; Y30-L34 HydrophobicContact CE1-CG 4.24Å; Y30-L34 HydrophobicContact CE2-CD1 4.19Å; Y30-L34 HydrophobicContact CE2-CD2 4.31Å; Y30-L34 HydrophobicContact CE2-CG 4.08Å; Y30-L34 WeakPolarHBondContact O-CG 3.23Å; Y30-L34 PolarHBondContact O-N 3.43Å; A31-L34 PolarHBondContact O-N 3.36Å; V32-L34 PolarHBondContact O-N 2.99Å; L34-A36 VanDerWaalsContact C-N 3.35Å; L34-A36 PolarHBondContact O-N 2.83Å; L34-T37 PolarHBondContact O-N 3.03Å; L34-W38 HydrophobicContact CB-CD2 4.45Å; L34-W38 HydrophobicContact CB-CH2 4.17Å; L34-W38 HydrophobicContact CB-CZ2 4.09Å; L34-W38 HydrophobicContact CB-CZ3 4.37Å; L34-W38 HydrophobicContact CD1-CH2 4.16Å; L34-W38 HydrophobicContact CD1-CZ2 4.15Å; L34-W38 HydrophobicContact CD2-CZ2 4.26Å; L34-W38 HydrophobicContact CG-CZ2 4.42Å; L34-W38 WeakPolarHBondContact O-CB 3.33Å; L34-W38 PolarHBondContact O-N 3.16Å
35	N	98.4	Very high	98.3	Very high	85 Å²	85	59.4 Å²	59.4	46%	0.455	32%	0.319	S	S	.	.	H	α-helix	trans	-66.3	-37.7	-178.7	-78	-83.3	0	0	0	111.8	A31 V32 V33 T37 W38 L39	A31-N35 WeakPolarHBondContact O-CB 3.17Å; A31-N35 PolarHBondContact O-N 2.96Å; A31-N35 PolarHBondContact O-ND2 3.13Å; V32-N35 PolarHBondContact O-N 3.34Å; V33-N35 PolarHBondContact O-N 3.26Å; N35-T37 VanDerWaalsContact C-N 3.33Å; N35-T37 PolarHBondContact O-N 3.38Å; N35-W38 PolarHBondContact O-N 3.16Å; N35-L39 VanDerWaalsContact O-CG 3.29Å; N35-L39 WeakPolarHBondContact O-CG 3.45Å; N35-L39 PolarHBondContact O-N 2.98Å
36	A	98.1	Very high	98.2	Very high	19 Å²	19	62.7 Å²	62.7	16%	0.157	33%	0.332	C	S	.	.	H	α-helix	trans	-59.7	-42.8	172.8	0	0	0	0	0	112	V32 V33 L34 L39 G67	V32-A36 VanDerWaalsContact O-CB 3.29Å; V32-A36 WeakPolarHBondContact O-CB 3.16Å; V32-A36 PolarHBondContact O-N 2.85Å; V33-A36 PolarHBondContact O-N 2.98Å; L34-A36 VanDerWaalsContact C-N 3.35Å; L34-A36 PolarHBondContact O-N 2.83Å; A36-L39 PolarHBondContact O-N 2.64Å; A36-G67 WeakPolarHBondContact CB-O 3.22Å
37	T	98	Very high	98.2	Very high	75 Å²	75	70 Å²	70	46%	0.46	36%	0.36	S	S	.	.	H	α-helix	trans	-67.2	-40.3	174.1	-55.7	0	0	0	0	112.2	V33 L34 N35 L39 V40 N41	V33-T37 PolarHBondContact O-N 3.46Å; V33-T37 PolarHBondContact O-OG1 3.01Å; V33-T37 VanDerWaalsContact O-OG1 3.09Å; L34-T37 PolarHBondContact O-N 3.03Å; N35-T37 VanDerWaalsContact C-N 3.33Å; N35-T37 PolarHBondContact O-N 3.38Å; T37-L39 VanDerWaalsContact C-N 3.29Å; T37-L39 PolarHBondContact O-N 2.81Å; T37-V40 WeakPolarHBondContact O-CB 3.42Å; T37-V40 PolarHBondContact O-N 3.41Å; T37-V40 VanDerWaalsContact O-N 3.15Å; T37-N41 PolarHBondContact O-ND2 3.12Å
38	W	98.6	Very high	98.1	Very high	138 Å²	138	68.5 Å²	68.5	52%	0.523	36%	0.359	S	S	.	.	H	α-helix	trans	-68	-27.9	178.2	-65	-23.2	0	0	0	113	L34 N35 V40 N41 S42	L34-W38 HydrophobicContact CB-CD2 4.45Å; L34-W38 HydrophobicContact CB-CH2 4.17Å; L34-W38 HydrophobicContact CB-CZ2 4.09Å; L34-W38 HydrophobicContact CB-CZ3 4.37Å; L34-W38 HydrophobicContact CD1-CH2 4.16Å; L34-W38 HydrophobicContact CD1-CZ2 4.15Å; L34-W38 HydrophobicContact CD2-CZ2 4.26Å; L34-W38 HydrophobicContact CG-CZ2 4.42Å; L34-W38 WeakPolarHBondContact O-CB 3.33Å; L34-W38 PolarHBondContact O-N 3.16Å; N35-W38 PolarHBondContact O-N 3.16Å; W38-V40 PolarHBondContact O-N 3.2Å; W38-N41 CarbonylContact O-C 3.6Å; W38-N41 PolarHBondContact O-N 3.04Å; W38-S42 WeakPolarHBondContact O-CB 3.33Å; W38-S42 PolarHBondContact O-N 3.14Å; W38-S42 PolarHBondContact O-OG 2.91Å
39	L	98.5	Very high	98	Very high	81 Å²	81	71.6 Å²	71.6	42%	0.424	37%	0.366	S	S	.	.	H	α-helix	trans	-62.4	-28.4	171.9	-74.8	171.5	0	0	0	112.7	N35 A36 T37 N41 S42 A43 A44 V64	N35-L39 VanDerWaalsContact O-CG 3.29Å; N35-L39 WeakPolarHBondContact O-CG 3.45Å; N35-L39 PolarHBondContact O-N 2.98Å; A36-L39 PolarHBondContact O-N 2.64Å; T37-L39 VanDerWaalsContact C-N 3.29Å; T37-L39 PolarHBondContact O-N 2.81Å; L39-N41 VanDerWaalsContact C-N 3.27Å; L39-N41 PolarHBondContact O-N 3.16Å; L39-S42 WeakPolarHBondContact CA-OG 3.3Å; L39-A43 HydrophobicContact CB-CB 4.45Å; L39-A43 HydrophobicContact CD2-CB 3.78Å; L39-A43 PolarHBondContact O-N 3.34Å; L39-A44 PolarHBondContact O-N 2.87Å; L39-V64 HydrophobicContact CB-CG1 4.45Å; L39-V64 HydrophobicContact CB-CG2 4.22Å
40	V	98.2	Very high	98	Very high	13 Å²	13	70 Å²	70	8%	0.079	36%	0.359	C	S	.	.	H	α-helix	trans	-65.2	-32.9	172.6	-176.6	0	0	0	0	111.3	T37 W38 A44 H45 V64 E71	T37-V40 WeakPolarHBondContact O-CB 3.42Å; T37-V40 PolarHBondContact O-N 3.41Å; T37-V40 VanDerWaalsContact O-N 3.15Å; W38-V40 PolarHBondContact O-N 3.2Å; V40-A44 WeakPolarHBondContact O-CB 3.47Å; V40-H45 PolarHBondContact O-CD2 3.34Å; V40-V64 HydrophobicContact CB-CG1 4.35Å; V40-V64 HydrophobicContact CG2-CG1 3.7Å; V40-E71 HydrophobicContact CG1-CB 4.44Å; V40-E71 HydrophobicContact CG2-CB 4.17Å
41	N	97.5	Very high	98	Very high	108 Å²	108	66.4 Å²	66.4	58%	0.578	35%	0.347	S	S	*	.	H	α-helix	trans	-96	-15.9	-178.8	-66.6	-76.2	0	0	0	113.6	T37 W38 L39	T37-N41 PolarHBondContact O-ND2 3.12Å; W38-N41 CarbonylContact O-C 3.6Å; W38-N41 PolarHBondContact O-N 3.04Å; L39-N41 VanDerWaalsContact C-N 3.27Å; L39-N41 PolarHBondContact O-N 3.16Å
42	S	97.8	Very high	98	Very high	53 Å²	53	65.1 Å²	65.1	37%	0.371	33%	0.333	S	S	.	.	T	Hydrogen-bonded Turn	trans	-105	-79.1	175.9	55	0	0	0	0	110.7	W38 L39 A44 H45 L46	W38-S42 WeakPolarHBondContact O-CB 3.33Å; W38-S42 PolarHBondContact O-N 3.14Å; W38-S42 PolarHBondContact O-OG 2.91Å; L39-S42 WeakPolarHBondContact CA-OG 3.3Å; S42-A44 VanDerWaalsContact C-N 3.32Å; S42-A44 PolarHBondContact O-N 3.23Å; S42-H45 PolarHBondContact O-N 3.09Å; S42-L46 PolarHBondContact O-N 2.77Å
43	A	97.9	Very high	98	Very high	13 Å²	13	61.4 Å²	61.4	11%	0.107	31%	0.311	C	S	.	.	H	α-helix	trans	-59.1	-38.4	-175	0	0	0	0	0	113.4	L39 H45 L46 Y47 V64	L39-A43 HydrophobicContact CB-CB 4.45Å; L39-A43 HydrophobicContact CD2-CB 3.78Å; L39-A43 PolarHBondContact O-N 3.34Å; A43-H45 PolarHBondContact O-N 2.99Å; A43-L46 PolarHBondContact O-N 3.45Å; A43-L46 VanDerWaalsContact O-N 3.16Å; A43-Y47 HydrophobicContact CB-CD2 4.11Å; A43-Y47 PolarHBondContact O-N 2.83Å; A43-V64 HydrophobicContact CB-CG2 3.97Å
44	A	97.8	Very high	98	Very high	0 Å²	0	63 Å²	63	0%	0	31%	0.312	C	S	.	.	H	α-helix	trans	-75.9	-1.7	178.7	0	0	0	0	0	114.4	L39 V40 S42 P58 R59 V64 H74	L39-A44 PolarHBondContact O-N 2.87Å; V40-A44 WeakPolarHBondContact O-CB 3.47Å; S42-A44 VanDerWaalsContact C-N 3.32Å; S42-A44 PolarHBondContact O-N 3.23Å; A44-P58 CarbonylContact O-C 3.55Å; A44-P58 WeakPolarHBondContact O-CA 3.25Å; A44-R59 PolarHBondContact O-N 3.05Å; A44-V64 HydrophobicContact CB-CG1 4.2Å; A44-V64 HydrophobicContact CB-CG2 4.44Å; A44-H74 HydrophobicContact CB-CB 3.89Å
45	H	98.1	Very high	98	Very high	47 Å²	47	66.2 Å²	66.2	22%	0.218	33%	0.329	C	S	.	.	H	α-helix	trans	-103.7	-9.2	167.9	-76.5	-109.6	0	0	0	112.8	V40 S42 A43 H74 H78	V40-H45 PolarHBondContact O-CD2 3.34Å; S42-H45 PolarHBondContact O-N 3.09Å; A43-H45 PolarHBondContact O-N 2.99Å; H45-H74 AromaticContact CD2-CD2 3.54Å; H45-H74 AromaticContact CD2-NE2 3.73Å; H45-H74 AromaticContact CE1-CD2 3.92Å; H45-H74 AromaticContact CE1-NE2 3.86Å; H45-H74 AromaticContact NE2-CD2 3.1Å; H45-H74 PolarHBondContact NE2-CD2 3.01Å; H45-H74 AromaticContact NE2-NE2 2.94Å; H45-H74 PolarHBondContact NE2-NE2 3.26Å; H45-H78 AromaticContact CE1-NE2 3.94Å; H45-H78 AromaticContact NE2-NE2 3.97Å
46	L	97.5	Very high	98	Very high	102 Å²	102	64.4 Å²	64.4	53%	0.534	32%	0.319	S	S	.	.	H	α-helix	trans	-115.9	-43.5	-175.5	-64.9	175.4	0	0	0	113.1	S42 A43 R59	S42-L46 PolarHBondContact O-N 2.77Å; A43-L46 PolarHBondContact O-N 3.45Å; A43-L46 VanDerWaalsContact O-N 3.16Å; L46-R59 PolarHBondContact O-NH1 2.6Å
47	Y	98	Very high	98	Very high	153 Å²	153	68.5 Å²	68.5	60%	0.6	34%	0.338	S	S	*	.	S	Bend	trans	-119.9	125.7	-167.9	-50.4	-70.7	0	0	0	111.8	A43 R59 N61	A43-Y47 HydrophobicContact CB-CD2 4.11Å; A43-Y47 PolarHBondContact O-N 2.83Å; Y47-R59 WeakPolarHBondContact O-CB 3.23Å; Y47-N61 PolarHBondContact O-ND2 3.16Å
48	G	97.1	Very high	98	Very high	30 Å²	30	65.2 Å²	65.2	31%	0.309	32%	0.318	S	S	.	.	S	Bend	trans	132.6	-172.8	178.5	0	0	0	0	0	113	R59 Q60	G48-R59 PolarHBondContact O-NH1 3.09Å; G48-R59 VanDerWaalsContact O-NH1 3.09Å; G48-Q60 VanDerWaalsContact CA-O 3.31Å; G48-Q60 WeakPolarHBondContact CA-O 3.49Å
49	Y	97	Very high	98	Very high	164 Å²	164	61.1 Å²	61.1	64%	0.643	30%	0.302	S	S	*	.	B	Isolated β-bridge	trans	-99.3	161.2	-174.7	-49.1	-77.5	0	0	0	112.4	P51 R59 Q60	Y49-P51 VanDerWaalsContact C-CD 3.4Å; Y49-P51 WeakPolarHBondContact O-CD 3.5Å; Y49-R59 WeakPolarHBondContact O-CA 3.32Å; Y49-Q60 PolarHBondContact N-O 3.26Å; Y49-Q60 PolarHBondContact O-N 3.5Å
50	R	98	Very high	97.9	Very high	59 Å²	59	58.4 Å²	58.4	22%	0.223	29%	0.288	C	S	.	.			trans	-127.7	62.3	-179.2	-66.2	-174.9	-72.5	-175.8	1.6	112.7	Y52 K54 I56 N75 D129	R50-Y52 PolarHBondContact O-N 2.94Å; R50-Y52 VanDerWaalsContact O-N 3.16Å; R50-K54 PolarHBondContact NH1-O 2.99Å; R50-I56 WeakPolarHBondContact CD-O 3.48Å; R50-I56 PolarHBondContact NH1-O 3.45Å; R50-N75 WeakPolarHBondContact CA-OD1 3.47Å; R50-D129 VanDerWaalsContact C-OD2 3.3Å; R50-D129 WeakPolarHBondContact CA-OD2 3.31Å; R50-D129 HydrophobicContact CB-CB 4.49Å; R50-D129 PolarHBondContact N-OD2 2.89Å; R50-D129 WeakPolarHBondContact O-CB 3.28Å; R50-D129 PolarHBondContact O-N 2.72Å; R50-D129 VanDerWaalsContact O-N 3.13Å
51	P	98.1	Very high	97.9	Very high	10 Å²	10	59.1 Å²	59.1	7%	0.065	29%	0.291	C	S	.	.	S	Bend	trans	-66.5	-17.4	-176.2	26.4	-34.1	0	0	0	114.2	Y49 Q60 G128 D129 H132	Y49-P51 VanDerWaalsContact C-CD 3.4Å; Y49-P51 WeakPolarHBondContact O-CD 3.5Å; P51-Q60 HydrophobicContact CG-CG 3.84Å; P51-G128 VanDerWaalsContact O-CA 3.29Å; P51-G128 WeakPolarHBondContact O-CA 3.21Å; P51-D129 WeakPolarHBondContact CA-OD1 3.47Å; P51-H132 HydrophobicContact CB-CB 3.98Å
52	Y	98.4	Very high	97.8	Very high	12 Å²	12	56.7 Å²	56.7	5%	0.047	29%	0.286	C	S	.	.	S	Bend	trans	-104.2	-43.2	-176.9	-50.6	-75.9	0	0	0	112.9	R50 Q60 N75 Y76 F80 E88 V120 I124 T127 G128	R50-Y52 PolarHBondContact O-N 2.94Å; R50-Y52 VanDerWaalsContact O-N 3.16Å; Y52-Q60 HydrophobicContact CE2-CG 4.16Å; Y52-Q60 VanDerWaalsContact CE2-NE2 3.35Å; Y52-N75 WeakPolarHBondContact CB-OD1 3.29Å; Y52-N75 HydrophobicContact CD2-CB 4.39Å; Y52-N75 WeakPolarHBondContact CD2-OD1 3.15Å; Y52-N75 PolarHBondContact N-OD1 3.45Å; Y52-Y76 AromaticContact CD1-CD2 3.86Å; Y52-Y76 HydrophobicContact CD1-CD2 3.86Å; Y52-Y76 HydrophobicContact CD2-CD2 4.09Å; Y52-Y76 HydrophobicContact CD2-CG 4.41Å; Y52-Y76 AromaticContact CE1-CD2 3.59Å; Y52-Y76 HydrophobicContact CE1-CD2 3.59Å; Y52-Y76 HydrophobicContact CE1-CE2 4.19Å; Y52-Y76 AromaticContact CE2-CD2 3.84Å; Y52-Y76 HydrophobicContact CE2-CD2 3.84Å; Y52-Y76 HydrophobicContact CE2-CG 4.22Å; Y52-Y76 HydrophobicContact CG-CD2 4.11Å; Y52-Y76 AromaticContact CZ-CD2 3.58Å; Y52-F80 HydrophobicContact CD1-CE2 4.38Å; Y52-E88 HydrophobicContact CE1-CB 4.32Å; Y52-E88 WeakPolarHBondContact CE1-OE2 3.31Å; Y52-E88 VanDerWaalsContact CZ-OE2 3.28Å; Y52-E88 VanDerWaalsContact OH-CB 3.25Å; Y52-E88 WeakPolarHBondContact OH-CB 3.33Å; Y52-E88 PolarHBondContact OH-OE2 3.32Å; Y52-V120 HydrophobicContact CD1-CG1 4.13Å; Y52-V120 HydrophobicContact CE1-CG1 3.87Å; Y52-I124 HydrophobicContact CD1-CD1 4.13Å; Y52-I124 HydrophobicContact CD1-CG1 3.73Å; Y52-I124 HydrophobicContact CE1-CD1 4.04Å; Y52-I124 HydrophobicContact CE1-CG1 4.14Å; Y52-T127 CarbonylContact O-C 3.58Å; Y52-T127 PolarHBondContact O-OG1 3.41Å; Y52-G128 PolarHBondContact O-N 3.21Å
53	D	98.4	Very high	97.7	Very high	11 Å²	11	60.9 Å²	60.9	6%	0.059	30%	0.304	C	S	.	.			trans	-148.3	106.8	177.6	-158.5	-29.8	0	0	0	112.1	N55 I56 N75 R123 T127	D53-N55 PolarHBondContact O-N 3.1Å; D53-N55 WeakPolarHBondContact OD1-CB 3.36Å; D53-N55 PolarHBondContact OD1-N 2.82Å; D53-N55 PolarHBondContact OD1-ND2 3.3Å; D53-I56 HydrophobicContact CB-CD1 4.08Å; D53-I56 HydrophobicContact CB-CG1 4.01Å; D53-I56 WeakPolarHBondContact O-CG1 3.5Å; D53-N75 PolarHBondContact N-OD1 3.01Å; D53-N75 VanDerWaalsContact N-OD1 3.1Å; D53-N75 PolarHBondContact O-ND2 3.47Å; D53-R123 IonicContact OD2-CZ 2.75Å; D53-R123 IonicContact OD2-NE 3.8Å; D53-R123 PolarHBondContact OD2-NE 3.15Å; D53-R123 IonicContact OD2-NH2 3.31Å; D53-R123 PolarHBondContact OD2-NH2 2.99Å; D53-T127 CarbonylContact C-O 3.56Å; D53-T127 WeakPolarHBondContact CA-O 3.1Å
54	K	98.2	Very high	97.7	Very high	105 Å²	105	60.6 Å²	60.6	46%	0.457	30%	0.3	S	S	.	.	T	Hydrogen-bonded Turn	trans	-76.3	-9.4	178.1	75.5	-172.3	175.8	-176.4	0	113.8	R50 T127 D129	R50-K54 PolarHBondContact NH1-O 2.99Å; K54-T127 WeakPolarHBondContact CG-O 3.32Å; K54-T127 PolarHBondContact N-O 3.28Å; K54-D129 HydrophobicContact CB-CB 3.97Å
55	N	98.2	Very high	97.6	Very high	113 Å²	113	60.6 Å²	60.6	60%	0.604	30%	0.3	S	S	*	.	T	Hydrogen-bonded Turn	trans	-93.1	-3.5	-174.9	-48.2	-63.1	0	0	0	112.9	D53	D53-N55 PolarHBondContact O-N 3.1Å; D53-N55 WeakPolarHBondContact OD1-CB 3.36Å; D53-N55 PolarHBondContact OD1-N 2.82Å; D53-N55 PolarHBondContact OD1-ND2 3.3Å
56	I	98.1	Very high	97.5	Very high	46 Å²	46	64.3 Å²	64.3	24%	0.236	32%	0.321	C	S	.	.	S	Bend	trans	-113.1	156.6	174.4	66.3	174.7	0	0	0	110	R50 D53 P58 H78	R50-I56 WeakPolarHBondContact CD-O 3.48Å; R50-I56 PolarHBondContact NH1-O 3.45Å; D53-I56 HydrophobicContact CB-CD1 4.08Å; D53-I56 HydrophobicContact CB-CG1 4.01Å; D53-I56 WeakPolarHBondContact O-CG1 3.5Å; I56-P58 HydrophobicContact CD1-CB 4.26Å; I56-P58 HydrophobicContact CD1-CG 4.17Å; I56-P58 HydrophobicContact CG1-CG 4.43Å; I56-H78 HydrophobicContact CD1-CB 3.57Å
57	D	97.9	Very high	97.4	Very high	106 Å²	106	61.5 Å²	61.5	57%	0.567	32%	0.317	S	S	*	.	S	Bend	trans	-70.6	-39	179.4	-66.4	-30.5	0	0	0	115.2	R59	D57-R59 VanDerWaalsContact O-CD 3.24Å; D57-R59 WeakPolarHBondContact O-CD 3.31Å; D57-R59 WeakPolarHBondContact O-CG 3.42Å; D57-R59 PolarHBondContact O-NE 3.37Å
58	P	98.3	Very high	97.3	Very high	6 Å²	6	55.1 Å²	55.1	4%	0.039	30%	0.295	C	S	.	.			trans	-47.4	137.9	178.3	-31.8	35.1	0	0	0	114.5	A44 I56 H74 N75 H78	A44-P58 CarbonylContact O-C 3.55Å; A44-P58 WeakPolarHBondContact O-CA 3.25Å; I56-P58 HydrophobicContact CD1-CB 4.26Å; I56-P58 HydrophobicContact CD1-CG 4.17Å; I56-P58 HydrophobicContact CG1-CG 4.43Å; P58-H74 HydrophobicContact CB-CB 4.25Å; P58-H74 WeakPolarHBondContact CB-O 3.29Å; P58-N75 VanDerWaalsContact O-CB 3.31Å; P58-N75 WeakPolarHBondContact O-CB 3.4Å; P58-N75 PolarHBondContact O-ND2 3.25Å; P58-H78 HydrophobicContact CB-CB 4.11Å; P58-H78 HydrophobicContact CG-CB 3.89Å; P58-H78 WeakPolarHBondContact CG-CD2 3.44Å
59	R	98.2	Very high	97.3	Very high	51 Å²	51	58.5 Å²	58.5	19%	0.192	30%	0.304	C	S	.	.			trans	-124.5	156.1	-173.4	-53.7	-57.6	177.9	82.5	9.3	111.6	A44 L46 Y47 G48 Y49 D57 H74 N75	A44-R59 PolarHBondContact O-N 3.05Å; L46-R59 PolarHBondContact O-NH1 2.6Å; Y47-R59 WeakPolarHBondContact O-CB 3.23Å; G48-R59 PolarHBondContact O-NH1 3.09Å; G48-R59 VanDerWaalsContact O-NH1 3.09Å; Y49-R59 WeakPolarHBondContact O-CA 3.32Å; D57-R59 VanDerWaalsContact O-CD 3.24Å; D57-R59 WeakPolarHBondContact O-CD 3.31Å; D57-R59 WeakPolarHBondContact O-CG 3.42Å; D57-R59 PolarHBondContact O-NE 3.37Å; R59-H74 WeakPolarHBondContact O-CB 3.49Å; R59-H74 PolarHBondContact O-N 3.39Å; R59-N75 PolarHBondContact O-N 3.41Å
60	Q	97.6	Very high	97.3	Very high	25 Å²	25	50.7 Å²	50.7	12%	0.117	27%	0.273	C	S	.	.	B	Isolated β-bridge	trans	-81.9	117.8	162.6	-57.7	-58.3	73.3	0	0	109.2	G48 Y49 P51 Y52 F73 H74 N75	G48-Q60 VanDerWaalsContact CA-O 3.31Å; G48-Q60 WeakPolarHBondContact CA-O 3.49Å; Y49-Q60 PolarHBondContact N-O 3.26Å; Y49-Q60 PolarHBondContact O-N 3.5Å; P51-Q60 HydrophobicContact CG-CG 3.84Å; Y52-Q60 HydrophobicContact CE2-CG 4.16Å; Y52-Q60 VanDerWaalsContact CE2-NE2 3.35Å; Q60-F73 PolarHBondContact OE1-O 2.75Å; Q60-F73 VanDerWaalsContact OE1-O 3.1Å; Q60-H74 VanDerWaalsContact OE1-N 3.12Å; Q60-N75 HydrophobicContact CG-CB 4.04Å
61	N	97.2	Very high	97.1	Very high	27 Å²	27	50.9 Å²	50.9	14%	0.144	28%	0.277	C	S	.	.			trans	-133.2	106.8	179.1	-170.8	-43.3	0	0	0	111.2	Y47 L63 V64 S65 G72	Y47-N61 PolarHBondContact O-ND2 3.16Å; N61-L63 VanDerWaalsContact C-N 3.31Å; N61-L63 PolarHBondContact O-N 3.31Å; N61-L63 PolarHBondContact OD1-N 2.71Å; N61-L63 VanDerWaalsContact OD1-N 3.13Å; N61-V64 HydrophobicContact CB-CB 4.02Å; N61-V64 HydrophobicContact CB-CG2 3.9Å; N61-V64 PolarHBondContact O-N 2.76Å; N61-V64 PolarHBondContact OD1-N 3.08Å; N61-V64 VanDerWaalsContact OD1-N 3.12Å; N61-S65 PolarHBondContact O-N 3.16Å; N61-S65 PolarHBondContact O-OG 2.88Å; N61-G72 PolarHBondContact N-O 3Å
62	A	95.5	Very high	97	Very high	58 Å²	58	50.4 Å²	50.4	48%	0.479	27%	0.274	S	S	.	.	H	α-helix	trans	-63.3	-33.7	-175.5	0	0	0	0	0	113.6	S65 L66 I93	A62-S65 PolarHBondContact O-N 3.04Å; A62-L66 PolarHBondContact O-N 3.32Å; A62-I93 HydrophobicContact CB-CD1 4.32Å
63	L	96.9	Very high	97	Very high	141 Å²	141	51 Å²	51	74%	0.738	28%	0.276	S	S	*	.	H	α-helix	trans	-69.1	-40.5	177	-65.6	176.7	0	0	0	110.9	N61 L66 G67	N61-L63 VanDerWaalsContact C-N 3.31Å; N61-L63 PolarHBondContact O-N 3.31Å; N61-L63 PolarHBondContact OD1-N 2.71Å; N61-L63 VanDerWaalsContact OD1-N 3.13Å; L63-L66 PolarHBondContact O-N 3.47Å; L63-G67 PolarHBondContact O-N 3.4Å
64	V	97.5	Very high	96.9	Very high	6 Å²	6	51 Å²	51	4%	0.036	28%	0.276	C	S	.	.	H	α-helix	trans	-64.7	-41.9	172.7	-179.7	0	0	0	0	110.3	L39 V40 A43 A44 N61 L66 G67 S68	L39-V64 HydrophobicContact CB-CG1 4.45Å; L39-V64 HydrophobicContact CB-CG2 4.22Å; V40-V64 HydrophobicContact CB-CG1 4.35Å; V40-V64 HydrophobicContact CG2-CG1 3.7Å; A43-V64 HydrophobicContact CB-CG2 3.97Å; A44-V64 HydrophobicContact CB-CG1 4.2Å; A44-V64 HydrophobicContact CB-CG2 4.44Å; N61-V64 HydrophobicContact CB-CB 4.02Å; N61-V64 HydrophobicContact CB-CG2 3.9Å; N61-V64 PolarHBondContact O-N 2.76Å; N61-V64 PolarHBondContact OD1-N 3.08Å; N61-V64 VanDerWaalsContact OD1-N 3.12Å; V64-L66 VanDerWaalsContact C-N 3.29Å; V64-L66 PolarHBondContact O-N 3.14Å; V64-G67 PolarHBondContact O-N 2.73Å; V64-S68 VanDerWaalsContact O-CB 3.29Å; V64-S68 WeakPolarHBondContact O-CB 3.26Å; V64-S68 PolarHBondContact O-N 2.68Å; V64-S68 PolarHBondContact O-OG 2.62Å
65	S	96.2	Very high	97	Very high	0 Å²	0	46 Å²	46	0%	0	26%	0.255	C	S	.	.	H	α-helix	trans	-58.5	-42.1	176.7	-63.4	0	0	0	0	111.7	N61 A62 M69 G70 G72 F73	N61-S65 PolarHBondContact O-N 3.16Å; N61-S65 PolarHBondContact O-OG 2.88Å; A62-S65 PolarHBondContact O-N 3.04Å; S65-M69 CarbonylContact O-C 3.53Å; S65-M69 PolarHBondContact O-N 3.46Å; S65-M69 VanDerWaalsContact O-N 3.15Å; S65-G70 PolarHBondContact O-N 2.87Å; S65-G72 WeakPolarHBondContact OG-CA 3.46Å; S65-G72 PolarHBondContact OG-N 3.26Å; S65-F73 WeakPolarHBondContact OG-CD2 3.42Å; S65-F73 WeakPolarHBondContact OG-CE2 3.32Å; S65-F73 PolarHBondContact OG-N 3.17Å
66	L	95.9	Very high	97	Very high	125 Å²	125	40.7 Å²	40.7	65%	0.654	23%	0.226	S	C	*	.	H	α-helix	trans	-62.9	-49.1	176.3	-177.3	64.2	0	0	0	111.8	A62 L63 V64 I93	A62-L66 PolarHBondContact O-N 3.32Å; L63-L66 PolarHBondContact O-N 3.47Å; V64-L66 VanDerWaalsContact C-N 3.29Å; V64-L66 PolarHBondContact O-N 3.14Å; L66-I93 HydrophobicContact CB-CG2 4.15Å; L66-I93 HydrophobicContact CD1-CG2 4.47Å
67	G	95.7	Very high	97	Very high	44 Å²	44	41.2 Å²	41.2	45%	0.454	23%	0.227	S	C	.	.	H	α-helix	trans	-70	-31.8	-178.1	0	0	0	0	0	114.3	A36 L63 V64	A36-G67 WeakPolarHBondContact CB-O 3.22Å; L63-G67 PolarHBondContact O-N 3.4Å; V64-G67 PolarHBondContact O-N 2.73Å
68	S	95.8	Very high	97	Very high	18 Å²	18	40.2 Å²	40.2	13%	0.126	22%	0.219	C	C	.	.	T	Hydrogen-bonded Turn	trans	-97.5	12.1	-178.5	64.5	0	0	0	0	113.8	V64 G70 E71 G72	V64-S68 VanDerWaalsContact O-CB 3.29Å; V64-S68 WeakPolarHBondContact O-CB 3.26Å; V64-S68 PolarHBondContact O-N 2.68Å; V64-S68 PolarHBondContact O-OG 2.62Å; S68-G70 PolarHBondContact O-N 2.74Å; S68-G70 VanDerWaalsContact O-N 3.11Å; S68-E71 PolarHBondContact OG-N 2.76Å; S68-E71 VanDerWaalsContact OG-N 3.14Å; S68-G72 PolarHBondContact OG-N 3.41Å
69	M	96.8	Very high	97	Very high	101 Å²	101	40.3 Å²	40.3	50%	0.498	22%	0.22	S	C	.	.	T	Hydrogen-bonded Turn	trans	61.2	15.5	179.3	-56	178.4	60	0	0	115.3	S65 F95 T96	S65-M69 CarbonylContact O-C 3.53Å; S65-M69 PolarHBondContact O-N 3.46Å; S65-M69 VanDerWaalsContact O-N 3.15Å; M69-F95 HydrophobicContact CB-CB 4.41Å; M69-F95 HydrophobicContact CE-CD1 3.2Å; M69-F95 HydrophobicContact CE-CE1 3.58Å; M69-F95 HydrophobicContact CE-CG 4.1Å; M69-F95 PolarHBondContact O-N 3.29Å; M69-T96 PolarHBondContact O-N 2.93Å; M69-T96 PolarHBondContact O-OG1 3.2Å
70	G	95.4	Very high	97	Very high	0 Å²	0	38.2 Å²	38.2	0%	0	21%	0.212	C	C	.	.	T	Hydrogen-bonded Turn	trans	141.6	-14.2	175.8	0	0	0	0	0	115.8	S65 S68 G72 F73 I93	S65-G70 PolarHBondContact O-N 2.87Å; S68-G70 PolarHBondContact O-N 2.74Å; S68-G70 VanDerWaalsContact O-N 3.11Å; G70-G72 VanDerWaalsContact C-N 3.29Å; G70-G72 PolarHBondContact O-N 3.2Å; G70-F73 VanDerWaalsContact O-CD2 3.28Å; G70-F73 WeakPolarHBondContact O-CD2 3.46Å; G70-I93 WeakPolarHBondContact CA-O 3.43Å
71	E	95.2	Very high	97	Very high	64 Å²	64	41.2 Å²	41.2	30%	0.299	23%	0.234	S	C	.	.	T	Hydrogen-bonded Turn	trans	-83.5	3.9	-168.4	-57.8	-59.5	136.3	0	0	114.8	V40 S68 F73	V40-E71 HydrophobicContact CG1-CB 4.44Å; V40-E71 HydrophobicContact CG2-CB 4.17Å; S68-E71 PolarHBondContact OG-N 2.76Å; S68-E71 VanDerWaalsContact OG-N 3.14Å; E71-F73 VanDerWaalsContact C-N 3.31Å; E71-F73 PolarHBondContact O-N 3.28Å
72	G	95.8	Very high	97.1	Very high	0 Å²	0	45.7 Å²	45.7	0%	0	25%	0.25	C	C	.	.	T	Hydrogen-bonded Turn	trans	-81.7	-2.9	-179.5	0	0	0	0	0	115.2	N61 S65 S68 G70 H74	N61-G72 PolarHBondContact N-O 3Å; S65-G72 WeakPolarHBondContact OG-CA 3.46Å; S65-G72 PolarHBondContact OG-N 3.26Å; S68-G72 PolarHBondContact OG-N 3.41Å; G70-G72 VanDerWaalsContact C-N 3.29Å; G70-G72 PolarHBondContact O-N 3.2Å; G72-H74 PolarHBondContact O-N 2.81Å
73	F	97.4	Very high	97.2	Very high	23 Å²	23	43.2 Å²	43.2	10%	0.101	23%	0.228	C	C	.	.	B	Isolated β-bridge	trans	-81.1	49	171.5	-59.7	-70.9	0	0	0	111.3	Q60 S65 G70 E71 N75 Y76 H77 A86 H92 I93 N94	Q60-F73 PolarHBondContact OE1-O 2.75Å; Q60-F73 VanDerWaalsContact OE1-O 3.1Å; S65-F73 WeakPolarHBondContact OG-CD2 3.42Å; S65-F73 WeakPolarHBondContact OG-CE2 3.32Å; S65-F73 PolarHBondContact OG-N 3.17Å; G70-F73 VanDerWaalsContact O-CD2 3.28Å; G70-F73 WeakPolarHBondContact O-CD2 3.46Å; E71-F73 VanDerWaalsContact C-N 3.31Å; E71-F73 PolarHBondContact O-N 3.28Å; F73-N75 PolarHBondContact O-N 3.48Å; F73-Y76 WeakPolarHBondContact O-CB 3.28Å; F73-Y76 PolarHBondContact O-N 2.83Å; F73-Y76 VanDerWaalsContact O-N 3.16Å; F73-H77 PolarHBondContact O-N 3.21Å; F73-A86 VanDerWaalsContact CB-O 3.31Å; F73-A86 WeakPolarHBondContact CB-O 3.35Å; F73-H92 WeakPolarHBondContact CE2-O 3.27Å; F73-H92 AromaticContact CZ-CD2 3.79Å; F73-H92 WeakPolarHBondContact CZ-O 3.19Å; F73-I93 HydrophobicContact CE2-CB 4.48Å; F73-I93 HydrophobicContact CZ-CB 4.18Å; F73-N94 HydrophobicContact CE2-CB 4.35Å
74	H	98.1	Very high	97.3	Very high	13 Å²	13	38.8 Å²	38.8	6%	0.06	20%	0.202	C	C	.	.	H	α-helix	trans	-70.9	-30.1	-164.3	-142.3	60.3	0	0	0	113.5	A44 H45 P58 R59 Q60 G72 Y76 H77 H78	A44-H74 HydrophobicContact CB-CB 3.89Å; H45-H74 AromaticContact CD2-CD2 3.54Å; H45-H74 AromaticContact CD2-NE2 3.73Å; H45-H74 AromaticContact CE1-CD2 3.92Å; H45-H74 AromaticContact CE1-NE2 3.86Å; H45-H74 AromaticContact NE2-CD2 3.1Å; H45-H74 PolarHBondContact NE2-CD2 3.01Å; H45-H74 AromaticContact NE2-NE2 2.94Å; H45-H74 PolarHBondContact NE2-NE2 3.26Å; P58-H74 HydrophobicContact CB-CB 4.25Å; P58-H74 WeakPolarHBondContact CB-O 3.29Å; R59-H74 WeakPolarHBondContact O-CB 3.49Å; R59-H74 PolarHBondContact O-N 3.39Å; Q60-H74 VanDerWaalsContact OE1-N 3.12Å; G72-H74 PolarHBondContact O-N 2.81Å; H74-Y76 VanDerWaalsContact C-N 3.34Å; H74-H77 PolarHBondContact O-N 3.37Å; H74-H78 AromaticContact CD2-CD2 3.38Å; H74-H78 PolarHBondContact CD2-CD2 3.37Å; H74-H78 AromaticContact CD2-NE2 3.28Å; H74-H78 PolarHBondContact CD2-NE2 3.49Å; H74-H78 VanDerWaalsContact CD2-NE2 3.28Å; H74-H78 AromaticContact CE1-CD2 3.85Å; H74-H78 AromaticContact CE1-NE2 3.52Å; H74-H78 AromaticContact CG-CD2 3.82Å; H74-H78 AromaticContact NE2-CD2 3.39Å; H74-H78 PolarHBondContact NE2-CD2 2.91Å; H74-H78 AromaticContact NE2-NE2 2.84Å; H74-H78 PolarHBondContact NE2-NE2 2.84Å; H74-H78 PolarHBondContact O-CD2 3.47Å; H74-H78 VanDerWaalsContact O-CD2 3.26Å; H74-H78 PolarHBondContact O-N 3.05Å
75	N	98.5	Very high	97.3	Very high	0 Å²	0	38.5 Å²	38.5	0%	0	20%	0.201	C	C	.	.	H	α-helix	trans	-64.9	-39.3	173.3	-170.7	-114.9	0	0	0	111.6	R50 Y52 D53 P58 R59 Q60 F73 A79	R50-N75 WeakPolarHBondContact CA-OD1 3.47Å; Y52-N75 WeakPolarHBondContact CB-OD1 3.29Å; Y52-N75 HydrophobicContact CD2-CB 4.39Å; Y52-N75 WeakPolarHBondContact CD2-OD1 3.15Å; Y52-N75 PolarHBondContact N-OD1 3.45Å; D53-N75 PolarHBondContact N-OD1 3.01Å; D53-N75 VanDerWaalsContact N-OD1 3.1Å; D53-N75 PolarHBondContact O-ND2 3.47Å; P58-N75 VanDerWaalsContact O-CB 3.31Å; P58-N75 WeakPolarHBondContact O-CB 3.4Å; P58-N75 PolarHBondContact O-ND2 3.25Å; R59-N75 PolarHBondContact O-N 3.41Å; Q60-N75 HydrophobicContact CG-CB 4.04Å; F73-N75 PolarHBondContact O-N 3.48Å; N75-A79 WeakPolarHBondContact O-CB 3.43Å; N75-A79 PolarHBondContact O-N 3.24Å
76	Y	98.6	Very high	97.4	Very high	1 Å²	1	38.8 Å²	38.8	0%	0.004	20%	0.203	C	C	.	.	H	α-helix	trans	-67.5	-48.9	174.3	-176.8	-88.2	0	0	0	111	Y52 F73 H74 H78 A79 F80 D83 A86 E88 V120	Y52-Y76 AromaticContact CD1-CD2 3.86Å; Y52-Y76 HydrophobicContact CD1-CD2 3.86Å; Y52-Y76 HydrophobicContact CD2-CD2 4.09Å; Y52-Y76 HydrophobicContact CD2-CG 4.41Å; Y52-Y76 AromaticContact CE1-CD2 3.59Å; Y52-Y76 HydrophobicContact CE1-CD2 3.59Å; Y52-Y76 HydrophobicContact CE1-CE2 4.19Å; Y52-Y76 AromaticContact CE2-CD2 3.84Å; Y52-Y76 HydrophobicContact CE2-CD2 3.84Å; Y52-Y76 HydrophobicContact CE2-CG 4.22Å; Y52-Y76 HydrophobicContact CG-CD2 4.11Å; Y52-Y76 AromaticContact CZ-CD2 3.58Å; F73-Y76 WeakPolarHBondContact O-CB 3.28Å; F73-Y76 PolarHBondContact O-N 2.83Å; F73-Y76 VanDerWaalsContact O-N 3.16Å; H74-Y76 VanDerWaalsContact C-N 3.34Å; Y76-H78 PolarHBondContact O-N 3Å; Y76-A79 CarbonylContact O-C 3.58Å; Y76-A79 WeakPolarHBondContact O-CB 3.11Å; Y76-A79 PolarHBondContact O-N 2.61Å; Y76-F80 HydrophobicContact CD1-CD2 4.28Å; Y76-F80 AromaticContact CD2-CD2 3.76Å; Y76-F80 HydrophobicContact CD2-CD2 3.76Å; Y76-F80 HydrophobicContact CD2-CE2 4.01Å; Y76-F80 HydrophobicContact CE1-CB 4.26Å; Y76-F80 HydrophobicContact CE1-CD2 4.1Å; Y76-F80 AromaticContact CE2-CD2 3.55Å; Y76-F80 HydrophobicContact CE2-CD2 3.55Å; Y76-F80 AromaticContact CE2-CE2 3.8Å; Y76-F80 HydrophobicContact CE2-CE2 3.8Å; Y76-F80 HydrophobicContact CG-CD2 4.14Å; Y76-F80 AromaticContact CZ-CD2 3.74Å; Y76-F80 PolarHBondContact O-N 2.91Å; Y76-D83 HydrophobicContact CE1-CB 3.92Å; Y76-D83 PolarHBondContact OH-OD2 3.09Å; Y76-A86 VanDerWaalsContact CD1-C 3.47Å; Y76-A86 WeakPolarHBondContact CD1-O 3.33Å; Y76-E88 HydrophobicContact CD2-CB 3.97Å; Y76-E88 HydrophobicContact CE2-CB 3.77Å; Y76-E88 HydrophobicContact CE2-CG 4.47Å; Y76-V120 HydrophobicContact CE2-CG1 4.22Å; Y76-V120 HydrophobicContact CE2-CG2 3.95Å
77	H	98.5	Very high	97.5	Very high	56 Å²	56	32.9 Å²	32.9	26%	0.259	17%	0.172	S	C	.	.	H	α-helix	trans	-57.3	-47.1	-178.2	178.8	64.2	0	0	0	112.3	F73 H74 A79 F80 P81 A86	F73-H77 PolarHBondContact O-N 3.21Å; H74-H77 PolarHBondContact O-N 3.37Å; H77-A79 VanDerWaalsContact C-N 3.3Å; H77-A79 PolarHBondContact O-N 3.36Å; H77-F80 CarbonylContact O-C 3.49Å; H77-F80 PolarHBondContact O-N 3.35Å; H77-P81 VanDerWaalsContact O-CA 3.23Å; H77-P81 WeakPolarHBondContact O-CA 3.5Å; H77-A86 HydrophobicContact CB-CB 4.13Å
78	H	98.5	Very high	97.6	Very high	86 Å²	86	32.5 Å²	32.5	40%	0.398	16%	0.159	S	C	.	.	H	α-helix	trans	-67.7	-28.7	176.5	-82.4	-101.5	0	0	0	113.4	H45 I56 P58 H74 Y76	H45-H78 AromaticContact CE1-NE2 3.94Å; H45-H78 AromaticContact NE2-NE2 3.97Å; I56-H78 HydrophobicContact CD1-CB 3.57Å; P58-H78 HydrophobicContact CB-CB 4.11Å; P58-H78 HydrophobicContact CG-CB 3.89Å; P58-H78 WeakPolarHBondContact CG-CD2 3.44Å; H74-H78 AromaticContact CD2-CD2 3.38Å; H74-H78 PolarHBondContact CD2-CD2 3.37Å; H74-H78 AromaticContact CD2-NE2 3.28Å; H74-H78 PolarHBondContact CD2-NE2 3.49Å; H74-H78 VanDerWaalsContact CD2-NE2 3.28Å; H74-H78 AromaticContact CE1-CD2 3.85Å; H74-H78 AromaticContact CE1-NE2 3.52Å; H74-H78 AromaticContact CG-CD2 3.82Å; H74-H78 AromaticContact NE2-CD2 3.39Å; H74-H78 PolarHBondContact NE2-CD2 2.91Å; H74-H78 AromaticContact NE2-NE2 2.84Å; H74-H78 PolarHBondContact NE2-NE2 2.84Å; H74-H78 PolarHBondContact O-CD2 3.47Å; H74-H78 VanDerWaalsContact O-CD2 3.26Å; H74-H78 PolarHBondContact O-N 3.05Å; Y76-H78 PolarHBondContact O-N 3Å
79	A	98.2	Very high	97.5	Very high	8 Å²	8	35.8 Å²	35.8	7%	0.066	17%	0.169	C	C	.	.	H	α-helix	trans	-73.1	-29.1	173.4	0	0	0	0	0	112.8	N75 Y76 H77 R123	N75-A79 WeakPolarHBondContact O-CB 3.43Å; N75-A79 PolarHBondContact O-N 3.24Å; Y76-A79 CarbonylContact O-C 3.58Å; Y76-A79 WeakPolarHBondContact O-CB 3.11Å; Y76-A79 PolarHBondContact O-N 2.61Å; H77-A79 VanDerWaalsContact C-N 3.3Å; H77-A79 PolarHBondContact O-N 3.36Å; A79-R123 PolarHBondContact O-NH1 3.21Å
80	F	98.5	Very high	97.3	Very high	6 Å²	6	36.2 Å²	36.2	3%	0.026	17%	0.165	C	C	.	.			trans	-142.1	70.1	-174.7	-51.4	-71.9	0	0	0	112.6	Y52 Y76 H77 Y82 D83 V115 T119 V120 R123	Y52-F80 HydrophobicContact CD1-CE2 4.38Å; Y76-F80 HydrophobicContact CD1-CD2 4.28Å; Y76-F80 AromaticContact CD2-CD2 3.76Å; Y76-F80 HydrophobicContact CD2-CD2 3.76Å; Y76-F80 HydrophobicContact CD2-CE2 4.01Å; Y76-F80 HydrophobicContact CE1-CB 4.26Å; Y76-F80 HydrophobicContact CE1-CD2 4.1Å; Y76-F80 AromaticContact CE2-CD2 3.55Å; Y76-F80 HydrophobicContact CE2-CD2 3.55Å; Y76-F80 AromaticContact CE2-CE2 3.8Å; Y76-F80 HydrophobicContact CE2-CE2 3.8Å; Y76-F80 HydrophobicContact CG-CD2 4.14Å; Y76-F80 AromaticContact CZ-CD2 3.74Å; Y76-F80 PolarHBondContact O-N 2.91Å; H77-F80 CarbonylContact O-C 3.49Å; H77-F80 PolarHBondContact O-N 3.35Å; F80-Y82 PolarHBondContact O-N 3.12Å; F80-Y82 VanDerWaalsContact O-N 3.09Å; F80-D83 HydrophobicContact CB-CB 4.4Å; F80-D83 PolarHBondContact O-N 3.13Å; F80-D83 VanDerWaalsContact O-N 3.1Å; F80-V115 HydrophobicContact CB-CG2 3.61Å; F80-V115 HydrophobicContact CD1-CG1 3.9Å; F80-V115 HydrophobicContact CD1-CG2 3.88Å; F80-V115 HydrophobicContact CE1-CG1 3.97Å; F80-V115 HydrophobicContact CG-CG1 4.37Å; F80-V115 HydrophobicContact CG-CG2 3.79Å; F80-V115 HydrophobicContact CZ-CG1 4.49Å; F80-T119 HydrophobicContact CE1-CG2 4.17Å; F80-V120 HydrophobicContact CE2-CG2 4.25Å; F80-V120 HydrophobicContact CZ-CG2 4.29Å; F80-R123 HydrophobicContact CE1-CB 4.26Å; F80-R123 HydrophobicContact CE1-CG 4.36Å; F80-R123 HydrophobicContact CE2-CG 4.42Å; F80-R123 HydrophobicContact CZ-CB 3.58Å; F80-R123 HydrophobicContact CZ-CG 3.72Å
81	P	98	Very high	97.3	Very high	88 Å²	88	43 Å²	43	57%	0.571	19%	0.191	S	C	*	.	T	Hydrogen-bonded Turn	trans	-67.2	-18.1	-170.7	25.7	-35.9	0	0	0	114.1	H77 D83	H77-P81 VanDerWaalsContact O-CA 3.23Å; H77-P81 WeakPolarHBondContact O-CA 3.5Å; P81-D83 VanDerWaalsContact C-N 3.35Å
82	Y	98	Very high	97.3	Very high	121 Å²	121	45 Å²	45	48%	0.475	20%	0.2	S	C	.	.	T	Hydrogen-bonded Turn	trans	-86.6	-4.1	179.1	59.2	-98.2	0	0	0	113.6	F80 Y84 K113 V115	F80-Y82 PolarHBondContact O-N 3.12Å; F80-Y82 VanDerWaalsContact O-N 3.09Å; Y82-Y84 PolarHBondContact O-N 3.2Å; Y82-K113 WeakPolarHBondContact O-CB 3.38Å; Y82-V115 HydrophobicContact CD2-CG2 4.26Å; Y82-V115 HydrophobicContact CE2-CB 4.49Å; Y82-V115 HydrophobicContact CE2-CG2 3.47Å; Y82-V115 VanDerWaalsContact CE2-CG2 3.47Å
83	D	98.5	Very high	97.3	Very high	6 Å²	6	48.3 Å²	48.3	3%	0.032	22%	0.217	C	C	.	.			trans	-75.9	120.8	176.8	-162.8	-60.5	0	0	0	110.5	Y76 F80 P81 S85 A86 K113 R114 V115	Y76-D83 HydrophobicContact CE1-CB 3.92Å; Y76-D83 PolarHBondContact OH-OD2 3.09Å; F80-D83 HydrophobicContact CB-CB 4.4Å; F80-D83 PolarHBondContact O-N 3.13Å; F80-D83 VanDerWaalsContact O-N 3.1Å; P81-D83 VanDerWaalsContact C-N 3.35Å; D83-S85 PolarHBondContact O-N 3.34Å; D83-S85 PolarHBondContact OD1-N 3.14Å; D83-A86 PolarHBondContact O-N 3.31Å; D83-K113 WeakPolarHBondContact CA-O 3.46Å; D83-R114 IonicContact OD1-CZ 3.71Å; D83-R114 IonicContact OD1-NH1 2.74Å; D83-R114 PolarHBondContact OD1-NH1 3.11Å; D83-R114 WeakPolarHBondContact OD2-CA 3.39Å; D83-R114 VanDerWaalsContact OD2-CD 3.3Å; D83-R114 WeakPolarHBondContact OD2-CD 3.3Å; D83-R114 IonicContact OD2-CZ 3.84Å; D83-R114 IonicContact OD2-NE 2.71Å; D83-R114 IonicContact OD2-NH1 3.26Å; D83-R114 PolarHBondContact OD2-NH1 2.9Å; D83-R114 VanDerWaalsContact OD2-NH1 3.16Å; D83-V115 HydrophobicContact CB-CG2 3.8Å; D83-V115 VanDerWaalsContact OD2-CG2 3.31Å; D83-V115 WeakPolarHBondContact OD2-CG2 3.27Å; D83-V115 PolarHBondContact OD2-N 3.18Å
84	Y	98.4	Very high	97.2	Very high	48 Å²	48	47.4 Å²	47.4	19%	0.188	21%	0.213	C	C	.	.	T	Hydrogen-bonded Turn	trans	-60.8	-20.4	-174.9	88.7	-81.3	0	0	0	114.3	Y82 R90 T97 I100 D101 R112 K113	Y82-Y84 PolarHBondContact O-N 3.2Å; Y84-R90 PolarHBondContact OH-NE 3.38Å; Y84-T97 HydrophobicContact CE2-CG2 3.82Å; Y84-I100 HydrophobicContact CD2-CB 4.49Å; Y84-I100 HydrophobicContact CD2-CD1 4.42Å; Y84-I100 HydrophobicContact CD2-CG2 3.79Å; Y84-I100 HydrophobicContact CE2-CB 4.48Å; Y84-I100 HydrophobicContact CE2-CG2 3.94Å; Y84-D101 WeakPolarHBondContact CE2-OD1 3.12Å; Y84-D101 PolarHBondContact OH-OD1 3.48Å; Y84-D101 PolarHBondContact OH-OD2 3.25Å; Y84-R112 HydrophobicContact CD1-CB 3.95Å; Y84-R112 HydrophobicContact CD2-CB 4.18Å; Y84-R112 HydrophobicContact CD2-CG 3.9Å; Y84-R112 HydrophobicContact CE1-CB 4.23Å; Y84-R112 HydrophobicContact CE2-CB 4.44Å; Y84-R112 HydrophobicContact CE2-CG 4.14Å; Y84-R112 HydrophobicContact CG-CB 3.89Å; Y84-R112 HydrophobicContact CG-CG 4.09Å; Y84-K113 WeakPolarHBondContact CD1-O 3.41Å; Y84-K113 PolarHBondContact N-O 2.82Å
85	S	98	Very high	97.2	Very high	1 Å²	1	52.1 Å²	52.1	1%	0.007	23%	0.233	C	C	.	.	T	Hydrogen-bonded Turn	trans	-100.8	-11.1	-174.5	158.2	0	0	0	0	112.8	D83 S87 N94 T97 R114	D83-S85 PolarHBondContact O-N 3.34Å; D83-S85 PolarHBondContact OD1-N 3.14Å; S85-S87 PolarHBondContact O-N 2.93Å; S85-S87 PolarHBondContact O-OG 3.42Å; S85-S87 PolarHBondContact OG-OG 3.02Å; S85-S87 VanDerWaalsContact OG-OG 3.14Å; S85-N94 PolarHBondContact O-ND2 3.15Å; S85-T97 VanDerWaalsContact CA-OG1 3.26Å; S85-T97 WeakPolarHBondContact CA-OG1 3.4Å; S85-T97 VanDerWaalsContact CB-OG1 3.23Å; S85-T97 WeakPolarHBondContact CB-OG1 3.44Å; S85-T97 PolarHBondContact O-OG1 3.18Å; S85-T97 PolarHBondContact OG-OG1 2.76Å; S85-R114 VanDerWaalsContact CB-NH1 3.27Å; S85-R114 PolarHBondContact OG-NH1 2.98Å
86	A	97.7	Very high	97.2	Very high	6 Å²	6	54.1 Å²	54.1	5%	0.05	25%	0.246	C	C	.	.	S	Bend	trans	56.2	6.4	-178.6	0	0	0	0	0	115.7	F73 Y76 H77 D83	F73-A86 VanDerWaalsContact CB-O 3.31Å; F73-A86 WeakPolarHBondContact CB-O 3.35Å; Y76-A86 VanDerWaalsContact CD1-C 3.47Å; Y76-A86 WeakPolarHBondContact CD1-O 3.33Å; H77-A86 HydrophobicContact CB-CB 4.13Å; D83-A86 PolarHBondContact O-N 3.31Å
87	S	97.6	Very high	97.2	Very high	1 Å²	1	54.1 Å²	54.1	1%	0.007	25%	0.246	C	C	.	.	S	Bend	trans	-141	155.7	179	65.4	0	0	0	0	111.4	S85 Y89 N94 R114	S85-S87 PolarHBondContact O-N 2.93Å; S85-S87 PolarHBondContact O-OG 3.42Å; S85-S87 PolarHBondContact OG-OG 3.02Å; S85-S87 VanDerWaalsContact OG-OG 3.14Å; S87-Y89 VanDerWaalsContact C-N 3.29Å; S87-Y89 PolarHBondContact O-N 3.34Å; S87-Y89 PolarHBondContact OG-O 3.2Å; S87-N94 PolarHBondContact OG-ND2 3.46Å; S87-N94 VanDerWaalsContact OG-ND2 3.08Å; S87-R114 PolarHBondContact O-NH1 2.9Å; S87-R114 PolarHBondContact O-NH2 2.84Å
88	E	97.5	Very high	97.2	Very high	36 Å²	36	55.5 Å²	55.5	17%	0.168	25%	0.251	C	S	.	.	S	Bend	trans	-68.8	-26	176.1	-179.7	-179.1	171.9	0	0	113.8	Y52 Y76 R114 V120 H132	Y52-E88 HydrophobicContact CE1-CB 4.32Å; Y52-E88 WeakPolarHBondContact CE1-OE2 3.31Å; Y52-E88 VanDerWaalsContact CZ-OE2 3.28Å; Y52-E88 VanDerWaalsContact OH-CB 3.25Å; Y52-E88 WeakPolarHBondContact OH-CB 3.33Å; Y52-E88 PolarHBondContact OH-OE2 3.32Å; Y76-E88 HydrophobicContact CD2-CB 3.97Å; Y76-E88 HydrophobicContact CE2-CB 3.77Å; Y76-E88 HydrophobicContact CE2-CG 4.47Å; E88-R114 PolarHBondContact O-NH2 2.9Å; E88-V120 HydrophobicContact CG-CG1 4.29Å; E88-H132 IonicContact OE1-CE1 2.64Å; E88-H132 IonicContact OE1-NE2 3.59Å; E88-H132 PolarHBondContact OE1-NE2 3.38Å; E88-H132 IonicContact OE2-CD2 3.49Å; E88-H132 IonicContact OE2-CE1 3.69Å; E88-H132 IonicContact OE2-NE2 3.46Å; E88-H132 PolarHBondContact OE2-NE2 3.19Å
89	Y	94.7	Very high	97.2	Very high	87 Å²	87	56.4 Å²	56.4	34%	0.341	25%	0.254	S	S	.	.	S	Bend	trans	-117.4	121.6	178	-53.3	-55	0	0	0	109.6	S87 W91 K133 G135	S87-Y89 VanDerWaalsContact C-N 3.29Å; S87-Y89 PolarHBondContact O-N 3.34Å; S87-Y89 PolarHBondContact OG-O 3.2Å; Y89-W91 PolarHBondContact O-N 3.28Å; Y89-K133 PolarHBondContact OH-O 3.38Å; Y89-G135 PolarHBondContact OH-N 2.85Å; Y89-G135 VanDerWaalsContact OH-N 3.16Å
90	R	91.9	Very high	97.2	Very high	109 Å²	109	58.2 Å²	58.2	41%	0.411	26%	0.262	S	S	.	.	T	Hydrogen-bonded Turn	trans	-52.3	-60.8	-167.9	-74.3	168.8	64	-163.8	5	113.6	Y84 N94 T97 D101	Y84-R90 PolarHBondContact OH-NE 3.38Å; R90-N94 WeakPolarHBondContact O-CB 3.46Å; R90-T97 HydrophobicContact CB-CG2 3.86Å; R90-T97 HydrophobicContact CG-CG2 4.27Å; R90-T97 WeakPolarHBondContact O-CB 3.17Å; R90-T97 WeakPolarHBondContact O-CG2 3.43Å; R90-T97 PolarHBondContact O-OG1 2.67Å; R90-D101 IonicContact CZ-OD2 3.69Å; R90-D101 VanDerWaalsContact CZ-OD2 3.3Å; R90-D101 IonicContact NE-OD2 3.16Å; R90-D101 PolarHBondContact NE-OD2 3.48Å; R90-D101 IonicContact NH2-OD1 3.17Å; R90-D101 PolarHBondContact NH2-OD1 3.33Å; R90-D101 IonicContact NH2-OD2 2.67Å; R90-D101 PolarHBondContact NH2-OD2 3.02Å
91	W	96.3	Very high	97.2	Very high	144 Å²	144	58.4 Å²	58.4	55%	0.545	26%	0.264	S	S	.	.	T	Hydrogen-bonded Turn	trans	-103.2	10.8	-171.7	-57.9	-13.2	0	0	0	113.5	Y89 I93 F98 D101	Y89-W91 PolarHBondContact O-N 3.28Å; W91-I93 PolarHBondContact O-N 3.5Å; W91-I93 VanDerWaalsContact O-N 3.14Å; W91-F98 HydrophobicContact CD2-CD2 4.09Å; W91-F98 AromaticContact CE2-CD2 3.98Å; W91-F98 HydrophobicContact CE3-CD2 4.25Å; W91-F98 HydrophobicContact CG-CB 4.33Å; W91-F98 HydrophobicContact CH2-CD2 4.22Å; W91-F98 HydrophobicContact CH2-CE2 4.45Å; W91-F98 HydrophobicContact CZ2-CD2 4.06Å; W91-F98 HydrophobicContact CZ3-CD2 4.32Å; W91-D101 HydrophobicContact CZ2-CB 4.15Å; W91-D101 PolarHBondContact NE1-OD2 3.48Å
92	H	95	Very high	97.2	Very high	105 Å²	105	56.4 Å²	56.4	49%	0.486	25%	0.251	S	S	.	.	T	Hydrogen-bonded Turn	trans	-76.1	104.1	178.6	-176.7	70.4	0	0	0	109.8	F73 N94	F73-H92 WeakPolarHBondContact CE2-O 3.27Å; F73-H92 AromaticContact CZ-CD2 3.79Å; F73-H92 WeakPolarHBondContact CZ-O 3.19Å; H92-N94 PolarHBondContact O-N 3.22Å
93	I	94.9	Very high	97.2	Very high	69 Å²	69	52.8 Å²	52.8	35%	0.354	24%	0.239	S	C	.	.	T	Hydrogen-bonded Turn	trans	49.4	42.9	-176.1	-40.3	-179.9	0	0	0	111.2	A62 L66 G70 F73 W91	A62-I93 HydrophobicContact CB-CD1 4.32Å; L66-I93 HydrophobicContact CB-CG2 4.15Å; L66-I93 HydrophobicContact CD1-CG2 4.47Å; G70-I93 WeakPolarHBondContact CA-O 3.43Å; F73-I93 HydrophobicContact CE2-CB 4.48Å; F73-I93 HydrophobicContact CZ-CB 4.18Å; W91-I93 PolarHBondContact O-N 3.5Å; W91-I93 VanDerWaalsContact O-N 3.14Å
94	N	96.6	Very high	97.3	Very high	4 Å²	4	53.2 Å²	53.2	2%	0.021	24%	0.244	C	C	.	.			trans	-143.7	82.2	-173.6	-167.8	-27.4	0	0	0	110.3	F73 S85 S87 R90 H92 T96 T97 F98	F73-N94 HydrophobicContact CE2-CB 4.35Å; S85-N94 PolarHBondContact O-ND2 3.15Å; S87-N94 PolarHBondContact OG-ND2 3.46Å; S87-N94 VanDerWaalsContact OG-ND2 3.08Å; R90-N94 WeakPolarHBondContact O-CB 3.46Å; H92-N94 PolarHBondContact O-N 3.22Å; N94-T96 VanDerWaalsContact C-N 3.34Å; N94-T97 PolarHBondContact ND2-OG1 3.42Å; N94-T97 WeakPolarHBondContact OD1-CB 3.48Å; N94-T97 PolarHBondContact OD1-N 3.37Å; N94-T97 PolarHBondContact OD1-OG1 2.92Å; N94-F98 PolarHBondContact O-N 3.27Å
95	F	97.5	Very high	97.3	Very high	112 Å²	112	55.2 Å²	55.2	49%	0.491	27%	0.27	S	S	.	.	H	α-helix	trans	-69.9	-33.4	179.6	-177.8	-89.8	0	0	0	111.4	M69 T97 F98 F99	M69-F95 HydrophobicContact CB-CB 4.41Å; M69-F95 HydrophobicContact CE-CD1 3.2Å; M69-F95 HydrophobicContact CE-CE1 3.58Å; M69-F95 HydrophobicContact CE-CG 4.1Å; M69-F95 PolarHBondContact O-N 3.29Å; F95-T97 VanDerWaalsContact C-N 3.33Å; F95-T97 PolarHBondContact O-N 2.91Å; F95-F98 HydrophobicContact CD2-CD1 4.31Å; F95-F98 HydrophobicContact CE2-CD1 4.18Å; F95-F98 WeakPolarHBondContact O-CB 3.43Å; F95-F98 PolarHBondContact O-N 3.19Å; F95-F99 HydrophobicContact CE1-CB 4.43Å; F95-F99 WeakPolarHBondContact O-CB 3.46Å; F95-F99 PolarHBondContact O-N 3.11Å
96	T	98	Very high	97.3	Very high	42 Å²	42	61 Å²	61	26%	0.258	30%	0.3	S	S	.	.	H	α-helix	trans	-56.2	-47	174.8	-58.6	0	0	0	0	111.4	M69 N94 F98 F99 I100	M69-T96 PolarHBondContact O-N 2.93Å; M69-T96 PolarHBondContact O-OG1 3.2Å; N94-T96 VanDerWaalsContact C-N 3.34Å; T96-F98 PolarHBondContact O-N 3.35Å; T96-F99 PolarHBondContact O-N 2.95Å; T96-I100 HydrophobicContact CG2-CD1 3.96Å; T96-I100 WeakPolarHBondContact O-CG1 3.21Å; T96-I100 PolarHBondContact O-N 3.38Å
97	T	98.3	Very high	97.3	Very high	1 Å²	1	63.4 Å²	63.4	1%	0.006	33%	0.325	C	S	.	.	H	α-helix	trans	-64.9	-42.1	177.8	-60.2	0	0	0	0	111.8	Y84 S85 R90 N94 F95 F99 I100 D101	Y84-T97 HydrophobicContact CE2-CG2 3.82Å; S85-T97 VanDerWaalsContact CA-OG1 3.26Å; S85-T97 WeakPolarHBondContact CA-OG1 3.4Å; S85-T97 VanDerWaalsContact CB-OG1 3.23Å; S85-T97 WeakPolarHBondContact CB-OG1 3.44Å; S85-T97 PolarHBondContact O-OG1 3.18Å; S85-T97 PolarHBondContact OG-OG1 2.76Å; R90-T97 HydrophobicContact CB-CG2 3.86Å; R90-T97 HydrophobicContact CG-CG2 4.27Å; R90-T97 WeakPolarHBondContact O-CB 3.17Å; R90-T97 WeakPolarHBondContact O-CG2 3.43Å; R90-T97 PolarHBondContact O-OG1 2.67Å; N94-T97 PolarHBondContact ND2-OG1 3.42Å; N94-T97 WeakPolarHBondContact OD1-CB 3.48Å; N94-T97 PolarHBondContact OD1-N 3.37Å; N94-T97 PolarHBondContact OD1-OG1 2.92Å; F95-T97 VanDerWaalsContact C-N 3.33Å; F95-T97 PolarHBondContact O-N 2.91Å; T97-F99 VanDerWaalsContact C-N 3.34Å; T97-F99 PolarHBondContact O-N 3.31Å; T97-I100 PolarHBondContact O-N 3.2Å; T97-D101 WeakPolarHBondContact O-CB 3.36Å; T97-D101 PolarHBondContact O-N 3.43Å
98	F	98.4	Very high	97.4	Very high	85 Å²	85	69.2 Å²	69.2	37%	0.373	36%	0.356	S	S	.	.	H	α-helix	trans	-57.9	-47.1	174.2	170.4	-101.5	0	0	0	111.3	W91 N94 F95 T96 D101 C102	W91-F98 HydrophobicContact CD2-CD2 4.09Å; W91-F98 AromaticContact CE2-CD2 3.98Å; W91-F98 HydrophobicContact CE3-CD2 4.25Å; W91-F98 HydrophobicContact CG-CB 4.33Å; W91-F98 HydrophobicContact CH2-CD2 4.22Å; W91-F98 HydrophobicContact CH2-CE2 4.45Å; W91-F98 HydrophobicContact CZ2-CD2 4.06Å; W91-F98 HydrophobicContact CZ3-CD2 4.32Å; N94-F98 PolarHBondContact O-N 3.27Å; F95-F98 HydrophobicContact CD2-CD1 4.31Å; F95-F98 HydrophobicContact CE2-CD1 4.18Å; F95-F98 WeakPolarHBondContact O-CB 3.43Å; F95-F98 PolarHBondContact O-N 3.19Å; T96-F98 PolarHBondContact O-N 3.35Å; F98-D101 PolarHBondContact O-N 2.96Å; F98-C102 VanDerWaalsContact CZ-SG 3.59Å; F98-C102 PolarHBondContact O-N 3.43Å; F98-C102 PolarHBondContact O-SG 3.06Å
99	F	98.5	Very high	97.4	Very high	106 Å²	106	68.7 Å²	68.7	47%	0.465	36%	0.358	S	S	.	.	H	α-helix	trans	-59.9	-47.2	176.5	176.3	-97.9	0	0	0	112.1	F95 T96 T97 D101 C102 M103	F95-F99 HydrophobicContact CE1-CB 4.43Å; F95-F99 WeakPolarHBondContact O-CB 3.46Å; F95-F99 PolarHBondContact O-N 3.11Å; T96-F99 PolarHBondContact O-N 2.95Å; T97-F99 VanDerWaalsContact C-N 3.34Å; T97-F99 PolarHBondContact O-N 3.31Å; F99-D101 VanDerWaalsContact C-N 3.27Å; F99-D101 PolarHBondContact O-N 2.96Å; F99-C102 WeakPolarHBondContact O-CB 3.42Å; F99-C102 PolarHBondContact O-N 2.86Å; F99-M103 HydrophobicContact CD1-CG 4.18Å; F99-M103 HydrophobicContact CD2-CE 4.28Å; F99-M103 HydrophobicContact CE1-CG 3.74Å; F99-M103 HydrophobicContact CE1-SD 4.4Å; F99-M103 HydrophobicContact CE2-CE 3.78Å; F99-M103 HydrophobicContact CE2-CG 4.29Å; F99-M103 HydrophobicContact CE2-SD 4.17Å; F99-M103 HydrophobicContact CZ-CE 4.1Å; F99-M103 HydrophobicContact CZ-CG 3.8Å; F99-M103 HydrophobicContact CZ-SD 3.85Å; F99-M103 WeakPolarHBondContact O-CG 3.31Å; F99-M103 PolarHBondContact O-N 3.23Å
100	I	98.6	Very high	97.6	Very high	45 Å²	45	73.3 Å²	73.3	23%	0.231	38%	0.376	C	S	.	.	H	α-helix	trans	-59	-40.4	176.2	-68.6	165.8	0	0	0	110.9	Y84 T96 T97 M103 A104 R112	Y84-I100 HydrophobicContact CD2-CB 4.49Å; Y84-I100 HydrophobicContact CD2-CD1 4.42Å; Y84-I100 HydrophobicContact CD2-CG2 3.79Å; Y84-I100 HydrophobicContact CE2-CB 4.48Å; Y84-I100 HydrophobicContact CE2-CG2 3.94Å; T96-I100 HydrophobicContact CG2-CD1 3.96Å; T96-I100 WeakPolarHBondContact O-CG1 3.21Å; T96-I100 PolarHBondContact O-N 3.38Å; T97-I100 PolarHBondContact O-N 3.2Å; I100-M103 PolarHBondContact O-N 2.8Å; I100-A104 WeakPolarHBondContact O-CB 3.38Å; I100-A104 PolarHBondContact O-N 3.44Å; I100-R112 HydrophobicContact CG2-CG 4.21Å
101	D	98.6	Very high	97.9	Very high	11 Å²	11	74.7 Å²	74.7	6%	0.059	39%	0.391	C	S	.	.	H	α-helix	trans	-69.5	-34.8	178.9	-69.8	-34.6	0	0	0	112.8	Y84 R90 W91 T97 F98 F99 A104 A105 R112	Y84-D101 WeakPolarHBondContact CE2-OD1 3.12Å; Y84-D101 PolarHBondContact OH-OD1 3.48Å; Y84-D101 PolarHBondContact OH-OD2 3.25Å; R90-D101 IonicContact CZ-OD2 3.69Å; R90-D101 VanDerWaalsContact CZ-OD2 3.3Å; R90-D101 IonicContact NE-OD2 3.16Å; R90-D101 PolarHBondContact NE-OD2 3.48Å; R90-D101 IonicContact NH2-OD1 3.17Å; R90-D101 PolarHBondContact NH2-OD1 3.33Å; R90-D101 IonicContact NH2-OD2 2.67Å; R90-D101 PolarHBondContact NH2-OD2 3.02Å; W91-D101 HydrophobicContact CZ2-CB 4.15Å; W91-D101 PolarHBondContact NE1-OD2 3.48Å; T97-D101 WeakPolarHBondContact O-CB 3.36Å; T97-D101 PolarHBondContact O-N 3.43Å; F98-D101 PolarHBondContact O-N 2.96Å; F99-D101 VanDerWaalsContact C-N 3.27Å; F99-D101 PolarHBondContact O-N 2.96Å; D101-A104 PolarHBondContact O-N 2.88Å; D101-A105 PolarHBondContact O-N 3Å; D101-R112 IonicContact OD1-CZ 3.3Å; D101-R112 IonicContact OD1-NH1 3.69Å; D101-R112 PolarHBondContact OD1-NH1 3.15Å
102	C	98.6	Very high	98	Very high	45 Å²	45	73 Å²	73	30%	0.304	39%	0.385	S	S	.	.	H	α-helix	trans	-63	-46.4	168.4	-69.9	0	0	0	0	111.4	F98 F99 A104 A105 L106	F98-C102 VanDerWaalsContact CZ-SG 3.59Å; F98-C102 PolarHBondContact O-N 3.43Å; F98-C102 PolarHBondContact O-SG 3.06Å; F99-C102 WeakPolarHBondContact O-CB 3.42Å; F99-C102 PolarHBondContact O-N 2.86Å; C102-A104 PolarHBondContact O-N 3.39Å; C102-A105 WeakPolarHBondContact O-CB 3.29Å; C102-A105 PolarHBondContact O-N 3.08Å; C102-A105 VanDerWaalsContact O-N 3.11Å; C102-L106 WeakPolarHBondContact O-CG 3.45Å; C102-L106 PolarHBondContact O-N 3.29Å
103	M	98.7	Very high	98.2	Very high	45 Å²	45	74.5 Å²	74.5	22%	0.222	39%	0.39	C	S	.	.	H	α-helix	trans	-60.3	-36.6	176.6	-66.3	-54.5	100.3	0	0	111.2	F99 I100 L106 G107 L108 A109	F99-M103 HydrophobicContact CD1-CG 4.18Å; F99-M103 HydrophobicContact CD2-CE 4.28Å; F99-M103 HydrophobicContact CE1-CG 3.74Å; F99-M103 HydrophobicContact CE1-SD 4.4Å; F99-M103 HydrophobicContact CE2-CE 3.78Å; F99-M103 HydrophobicContact CE2-CG 4.29Å; F99-M103 HydrophobicContact CE2-SD 4.17Å; F99-M103 HydrophobicContact CZ-CE 4.1Å; F99-M103 HydrophobicContact CZ-CG 3.8Å; F99-M103 HydrophobicContact CZ-SD 3.85Å; F99-M103 WeakPolarHBondContact O-CG 3.31Å; F99-M103 PolarHBondContact O-N 3.23Å; I100-M103 PolarHBondContact O-N 2.8Å; M103-L106 HydrophobicContact CE-CD1 3.9Å; M103-L106 CarbonylContact O-C 3.09Å; M103-L106 PolarHBondContact O-N 3.14Å; M103-G107 PolarHBondContact O-N 2.91Å; M103-L108 HydrophobicContact CB-CB 4.15Å; M103-L108 WeakPolarHBondContact O-CA 3.09Å; M103-L108 WeakPolarHBondContact O-CB 3.13Å; M103-L108 PolarHBondContact O-N 2.88Å; M103-L108 HydrophobicContact SD-CB 4.49Å; M103-L108 HydrophobicContact SD-CD1 3.7Å; M103-A109 HydrophobicContact CB-CB 4.01Å; M103-A109 PolarHBondContact O-N 2.99Å
104	A	98.6	Very high	98.3	Very high	16 Å²	16	75.2 Å²	75.2	13%	0.132	39%	0.388	C	S	.	.	H	α-helix	trans	-70.5	-35.1	175.3	0	0	0	0	0	113.6	I100 D101 C102 L106 G107 A109 R112	I100-A104 WeakPolarHBondContact O-CB 3.38Å; I100-A104 PolarHBondContact O-N 3.44Å; D101-A104 PolarHBondContact O-N 2.88Å; C102-A104 PolarHBondContact O-N 3.39Å; A104-L106 PolarHBondContact O-N 3.38Å; A104-G107 PolarHBondContact O-N 3.03Å; A104-A109 WeakPolarHBondContact CA-O 3.3Å; A104-A109 HydrophobicContact CB-CB 4.14Å; A104-A109 VanDerWaalsContact CB-O 3.27Å; A104-A109 WeakPolarHBondContact CB-O 3.47Å; A104-R112 VanDerWaalsContact CB-NH1 3.35Å
105	A	98.5	Very high	98.4	Very high	89 Å²	89	75.5 Å²	75.5	74%	0.736	39%	0.39	S	S	*	.	H	α-helix	trans	-64.1	-28.3	172.2	0	0	0	0	0	112.3	D101 C102 G107	D101-A105 PolarHBondContact O-N 3Å; C102-A105 WeakPolarHBondContact O-CB 3.29Å; C102-A105 PolarHBondContact O-N 3.08Å; C102-A105 VanDerWaalsContact O-N 3.11Å; A105-G107 VanDerWaalsContact C-N 3.34Å
106	L	98.6	Very high	98.4	Very high	123 Å²	123	73 Å²	73	64%	0.644	39%	0.387	S	S	*	.	T	Hydrogen-bonded Turn	trans	-85.3	-1.6	173.1	-60.9	175.9	0	0	0	113.6	C102 M103 A104 L108	C102-L106 WeakPolarHBondContact O-CG 3.45Å; C102-L106 PolarHBondContact O-N 3.29Å; M103-L106 HydrophobicContact CE-CD1 3.9Å; M103-L106 CarbonylContact O-C 3.09Å; M103-L106 PolarHBondContact O-N 3.14Å; A104-L106 PolarHBondContact O-N 3.38Å; L106-L108 HydrophobicContact CB-CD1 4.06Å; L106-L108 HydrophobicContact CB-CG 4.1Å; L106-L108 HydrophobicContact CD1-CD1 4.13Å; L106-L108 PolarHBondContact O-N 3.28Å
107	G	98.4	Very high	98.4	Very high	56 Å²	56	79.8 Å²	79.8	58%	0.577	41%	0.412	S	S	*	.	T	Hydrogen-bonded Turn	trans	74.5	8	-175.4	0	0	0	0	0	115.1	M103 A104 A105	M103-G107 PolarHBondContact O-N 2.91Å; A104-G107 PolarHBondContact O-N 3.03Å; A105-G107 VanDerWaalsContact C-N 3.34Å
108	L	98.7	Very high	98.3	Very high	123 Å²	123	83.1 Å²	83.1	64%	0.644	44%	0.44	S	S	*	.	S	Bend	trans	-82.1	-19.7	178.8	-61.9	170.9	0	0	0	112.9	M103 L106	M103-L108 HydrophobicContact CB-CB 4.15Å; M103-L108 WeakPolarHBondContact O-CA 3.09Å; M103-L108 WeakPolarHBondContact O-CB 3.13Å; M103-L108 PolarHBondContact O-N 2.88Å; M103-L108 HydrophobicContact SD-CB 4.49Å; M103-L108 HydrophobicContact SD-CD1 3.7Å; L106-L108 HydrophobicContact CB-CD1 4.06Å; L106-L108 HydrophobicContact CB-CG 4.1Å; L106-L108 HydrophobicContact CD1-CD1 4.13Å; L106-L108 PolarHBondContact O-N 3.28Å
109	A	98.6	Very high	98.3	Very high	26 Å²	26	82 Å²	82	22%	0.215	44%	0.441	C	S	.	.			trans	-128.6	136.8	173.7	0	0	0	0	0	110.8	M103 A104	M103-A109 HydrophobicContact CB-CB 4.01Å; M103-A109 PolarHBondContact O-N 2.99Å; A104-A109 WeakPolarHBondContact CA-O 3.3Å; A104-A109 HydrophobicContact CB-CB 4.14Å; A104-A109 VanDerWaalsContact CB-O 3.27Å; A104-A109 WeakPolarHBondContact CB-O 3.47Å
110	Y	98.4	Very high	98.3	Very high	184 Å²	184	77.2 Å²	77.2	72%	0.722	42%	0.42	S	S	*	.			trans	-142.5	172.8	-178.7	52	-90.1	0	0	0	110.3	R112	Y110-R112 VanDerWaalsContact C-N 3.26Å; Y110-R112 PolarHBondContact O-N 3.32Å; Y110-R112 VanDerWaalsContact O-N 3.12Å
111	D	98.3	Very high	98.2	Very high	137 Å²	137	79.3 Å²	79.3	73%	0.733	43%	0.431	S	S	*	.			trans	53.2	33.1	178.9	-65.2	-33.2	0	0	0	116.5	K113	D111-K113 PolarHBondContact O-N 2.98Å
112	R	98.3	Very high	98.2	Very high	109 Å²	109	81.6 Å²	81.6	41%	0.411	45%	0.452	S	S	.	.			trans	-57.4	124.8	173.5	-70.1	165.2	-67.8	173.6	-4.2	110.6	Y84 I100 D101 A104 Y110	Y84-R112 HydrophobicContact CD1-CB 3.95Å; Y84-R112 HydrophobicContact CD2-CB 4.18Å; Y84-R112 HydrophobicContact CD2-CG 3.9Å; Y84-R112 HydrophobicContact CE1-CB 4.23Å; Y84-R112 HydrophobicContact CE2-CB 4.44Å; Y84-R112 HydrophobicContact CE2-CG 4.14Å; Y84-R112 HydrophobicContact CG-CB 3.89Å; Y84-R112 HydrophobicContact CG-CG 4.09Å; I100-R112 HydrophobicContact CG2-CG 4.21Å; D101-R112 IonicContact OD1-CZ 3.3Å; D101-R112 IonicContact OD1-NH1 3.69Å; D101-R112 PolarHBondContact OD1-NH1 3.15Å; A104-R112 VanDerWaalsContact CB-NH1 3.35Å; Y110-R112 VanDerWaalsContact C-N 3.26Å; Y110-R112 PolarHBondContact O-N 3.32Å; Y110-R112 VanDerWaalsContact O-N 3.12Å
113	K	98.4	Very high	98.2	Very high	137 Å²	137	81.8 Å²	81.8	60%	0.596	45%	0.446	S	S	*	.			trans	-96.2	125.5	179.5	-65.6	178.6	-170.9	-69	0	110.4	Y82 D83 Y84 D111	Y82-K113 WeakPolarHBondContact O-CB 3.38Å; D83-K113 WeakPolarHBondContact CA-O 3.46Å; Y84-K113 WeakPolarHBondContact CD1-O 3.41Å; Y84-K113 PolarHBondContact N-O 2.82Å; D111-K113 PolarHBondContact O-N 2.98Å
114	R	98	Very high	98.2	Very high	83 Å²	83	80.7 Å²	80.7	31%	0.313	44%	0.441	S	S	.	.			trans	-123.1	135.6	177.7	-171.2	70.6	-176.3	163.1	-14	110.6	D83 S85 S87 E88	D83-R114 IonicContact OD1-CZ 3.71Å; D83-R114 IonicContact OD1-NH1 2.74Å; D83-R114 PolarHBondContact OD1-NH1 3.11Å; D83-R114 WeakPolarHBondContact OD2-CA 3.39Å; D83-R114 VanDerWaalsContact OD2-CD 3.3Å; D83-R114 WeakPolarHBondContact OD2-CD 3.3Å; D83-R114 IonicContact OD2-CZ 3.84Å; D83-R114 IonicContact OD2-NE 2.71Å; D83-R114 IonicContact OD2-NH1 3.26Å; D83-R114 PolarHBondContact OD2-NH1 2.9Å; D83-R114 VanDerWaalsContact OD2-NH1 3.16Å; S85-R114 VanDerWaalsContact CB-NH1 3.27Å; S85-R114 PolarHBondContact OG-NH1 2.98Å; S87-R114 PolarHBondContact O-NH1 2.9Å; S87-R114 PolarHBondContact O-NH2 2.84Å; E88-R114 PolarHBondContact O-NH2 2.9Å
115	V	98	Very high	98.1	Very high	10 Å²	10	88.8 Å²	88.8	6%	0.061	47%	0.473	C	S	.	.			trans	-72.7	134.4	175.1	-173.8	0	0	0	0	109.3	F80 Y82 D83 T119 V120	F80-V115 HydrophobicContact CB-CG2 3.61Å; F80-V115 HydrophobicContact CD1-CG1 3.9Å; F80-V115 HydrophobicContact CD1-CG2 3.88Å; F80-V115 HydrophobicContact CE1-CG1 3.97Å; F80-V115 HydrophobicContact CG-CG1 4.37Å; F80-V115 HydrophobicContact CG-CG2 3.79Å; F80-V115 HydrophobicContact CZ-CG1 4.49Å; Y82-V115 HydrophobicContact CD2-CG2 4.26Å; Y82-V115 HydrophobicContact CE2-CB 4.49Å; Y82-V115 HydrophobicContact CE2-CG2 3.47Å; Y82-V115 VanDerWaalsContact CE2-CG2 3.47Å; D83-V115 HydrophobicContact CB-CG2 3.8Å; D83-V115 VanDerWaalsContact OD2-CG2 3.31Å; D83-V115 WeakPolarHBondContact OD2-CG2 3.27Å; D83-V115 PolarHBondContact OD2-N 3.18Å; V115-T119 HydrophobicContact CG1-CG2 3.77Å; V115-V120 HydrophobicContact CB-CG2 4.02Å; V115-V120 HydrophobicContact CG1-CG2 3.6Å
116	S	97.8	Very high	98.1	Very high	60 Å²	60	93.3 Å²	93.3	42%	0.42	47%	0.471	S	S	.	.			trans	-65.2	146.6	177.2	87.5	0	0	0	0	111.5	A118 T119 V120	S116-A118 PolarHBondContact O-N 3.49Å; S116-T119 WeakPolarHBondContact O-CB 3.35Å; S116-T119 PolarHBondContact O-N 2.87Å; S116-T119 VanDerWaalsContact O-N 3.08Å; S116-T119 WeakPolarHBondContact OG-CB 3.3Å; S116-T119 PolarHBondContact OG-N 3.15Å; S116-T119 VanDerWaalsContact OG-N 3.11Å; S116-T119 PolarHBondContact OG-OG1 3.18Å; S116-V120 PolarHBondContact O-N 3.28Å
117	K	97	Very high	98.1	Very high	184 Å²	184	88.1 Å²	88.1	80%	0.8	44%	0.444	S	S	*	.	H	α-helix	trans	-55.3	-38.4	175.9	-70.3	-177.7	178.9	-177.7	0	112.3	V120 L121	K117-V120 PolarHBondContact O-N 3.32Å; K117-L121 WeakPolarHBondContact O-CB 3.49Å; K117-L121 VanDerWaalsContact O-CG 3.28Å; K117-L121 WeakPolarHBondContact O-CG 3.37Å; K117-L121 PolarHBondContact O-N 3.21Å
118	A	97.9	Very high	98.1	Very high	71 Å²	71	86 Å²	86	59%	0.587	42%	0.423	S	S	*	.	H	α-helix	trans	-62.8	-43.3	177.7	0	0	0	0	0	112	S116 L121 A122	S116-A118 PolarHBondContact O-N 3.49Å; A118-L121 PolarHBondContact O-N 2.92Å; A118-A122 VanDerWaalsContact O-CB 3.3Å; A118-A122 WeakPolarHBondContact O-CB 3.38Å; A118-A122 PolarHBondContact O-N 2.86Å
119	T	98.2	Very high	98	Very high	63 Å²	63	83.2 Å²	83.2	39%	0.387	41%	0.409	S	S	.	.	H	α-helix	trans	-63.7	-43.4	176	-52.5	0	0	0	0	111.5	F80 V115 S116 A122 R123	F80-T119 HydrophobicContact CE1-CG2 4.17Å; V115-T119 HydrophobicContact CG1-CG2 3.77Å; S116-T119 WeakPolarHBondContact O-CB 3.35Å; S116-T119 PolarHBondContact O-N 2.87Å; S116-T119 VanDerWaalsContact O-N 3.08Å; S116-T119 WeakPolarHBondContact OG-CB 3.3Å; S116-T119 PolarHBondContact OG-N 3.15Å; S116-T119 VanDerWaalsContact OG-N 3.11Å; S116-T119 PolarHBondContact OG-OG1 3.18Å; T119-A122 PolarHBondContact O-N 3.25Å; T119-R123 PolarHBondContact O-N 3.31Å
120	V	98.1	Very high	97.9	Very high	4 Å²	4	85.3 Å²	85.3	2%	0.024	43%	0.433	C	S	.	.	H	α-helix	trans	-61.6	-50.1	176.3	177.6	0	0	0	0	110.7	Y52 Y76 F80 E88 V115 S116 K117 A122 R123 I124	Y52-V120 HydrophobicContact CD1-CG1 4.13Å; Y52-V120 HydrophobicContact CE1-CG1 3.87Å; Y76-V120 HydrophobicContact CE2-CG1 4.22Å; Y76-V120 HydrophobicContact CE2-CG2 3.95Å; F80-V120 HydrophobicContact CE2-CG2 4.25Å; F80-V120 HydrophobicContact CZ-CG2 4.29Å; E88-V120 HydrophobicContact CG-CG1 4.29Å; V115-V120 HydrophobicContact CB-CG2 4.02Å; V115-V120 HydrophobicContact CG1-CG2 3.6Å; S116-V120 PolarHBondContact O-N 3.28Å; K117-V120 PolarHBondContact O-N 3.32Å; V120-A122 PolarHBondContact O-N 2.98Å; V120-R123 WeakPolarHBondContact O-CB 3.25Å; V120-R123 PolarHBondContact O-N 2.94Å; V120-R123 VanDerWaalsContact O-N 3.14Å; V120-I124 HydrophobicContact CG1-CD1 3.72Å; V120-I124 HydrophobicContact CG1-CG1 4.42Å; V120-I124 WeakPolarHBondContact O-CG1 3.48Å; V120-I124 PolarHBondContact O-N 2.86Å
121	L	97.5	Very high	97.8	Very high	89 Å²	89	78.5 Å²	78.5	47%	0.466	41%	0.412	S	S	.	.	H	α-helix	trans	-61.4	-40.1	178.6	-72.9	171.3	0	0	0	112.8	K117 A118 R123 I124 K125	K117-L121 WeakPolarHBondContact O-CB 3.49Å; K117-L121 VanDerWaalsContact O-CG 3.28Å; K117-L121 WeakPolarHBondContact O-CG 3.37Å; K117-L121 PolarHBondContact O-N 3.21Å; A118-L121 PolarHBondContact O-N 2.92Å; L121-R123 VanDerWaalsContact C-N 3.33Å; L121-R123 PolarHBondContact O-N 3.35Å; L121-I124 HydrophobicContact CD2-CD1 4.4Å; L121-I124 PolarHBondContact O-N 3.41Å; L121-K125 WeakPolarHBondContact O-CG 3.25Å; L121-K125 PolarHBondContact O-N 3.43Å
122	A	98.1	Very high	97.6	Very high	60 Å²	60	74.3 Å²	74.3	50%	0.496	39%	0.388	S	S	.	.	H	α-helix	trans	-63	-39.8	175.5	0	0	0	0	0	111.6	A118 T119 V120 R126	A118-A122 VanDerWaalsContact O-CB 3.3Å; A118-A122 WeakPolarHBondContact O-CB 3.38Å; A118-A122 PolarHBondContact O-N 2.86Å; T119-A122 PolarHBondContact O-N 3.25Å; V120-A122 PolarHBondContact O-N 2.98Å; A122-R126 WeakPolarHBondContact O-CB 3.2Å; A122-R126 PolarHBondContact O-N 2.86Å; A122-R126 VanDerWaalsContact O-N 3.1Å
123	R	98.2	Very high	96.8	Very high	48 Å²	48	77.6 Å²	77.6	18%	0.181	41%	0.405	C	S	.	.	H	α-helix	trans	-66.9	-45.7	175.9	-172.2	63.3	173.4	-88.3	2	111.7	D53 A79 F80 T119 V120 L121 K125 R126 T127	D53-R123 IonicContact OD2-CZ 2.75Å; D53-R123 IonicContact OD2-NE 3.8Å; D53-R123 PolarHBondContact OD2-NE 3.15Å; D53-R123 IonicContact OD2-NH2 3.31Å; D53-R123 PolarHBondContact OD2-NH2 2.99Å; A79-R123 PolarHBondContact O-NH1 3.21Å; F80-R123 HydrophobicContact CE1-CB 4.26Å; F80-R123 HydrophobicContact CE1-CG 4.36Å; F80-R123 HydrophobicContact CE2-CG 4.42Å; F80-R123 HydrophobicContact CZ-CB 3.58Å; F80-R123 HydrophobicContact CZ-CG 3.72Å; T119-R123 PolarHBondContact O-N 3.31Å; V120-R123 WeakPolarHBondContact O-CB 3.25Å; V120-R123 PolarHBondContact O-N 2.94Å; V120-R123 VanDerWaalsContact O-N 3.14Å; L121-R123 VanDerWaalsContact C-N 3.33Å; L121-R123 PolarHBondContact O-N 3.35Å; R123-K125 VanDerWaalsContact C-N 3.32Å; R123-K125 PolarHBondContact O-N 3.4Å; R123-R126 PolarHBondContact O-N 3.48Å; R123-T127 WeakPolarHBondContact CD-OG1 3.38Å; R123-T127 PolarHBondContact NE-OG1 3.19Å; R123-T127 VanDerWaalsContact NE-OG1 3.07Å; R123-T127 PolarHBondContact O-N 2.86Å; R123-T127 PolarHBondContact O-OG1 3.23Å
124	I	98.1	Very high	95.3	Very high	23 Å²	23	76.4 Å²	76.4	12%	0.118	41%	0.414	C	S	.	.	H	α-helix	trans	-55.5	-48.1	176.6	-67.1	157.9	0	0	0	110.5	Y52 V120 L121 R126 G128 H132	Y52-I124 HydrophobicContact CD1-CD1 4.13Å; Y52-I124 HydrophobicContact CD1-CG1 3.73Å; Y52-I124 HydrophobicContact CE1-CD1 4.04Å; Y52-I124 HydrophobicContact CE1-CG1 4.14Å; V120-I124 HydrophobicContact CG1-CD1 3.72Å; V120-I124 HydrophobicContact CG1-CG1 4.42Å; V120-I124 WeakPolarHBondContact O-CG1 3.48Å; V120-I124 PolarHBondContact O-N 2.86Å; L121-I124 HydrophobicContact CD2-CD1 4.4Å; L121-I124 PolarHBondContact O-N 3.41Å; I124-R126 VanDerWaalsContact C-N 3.29Å; I124-R126 PolarHBondContact O-N 3.41Å; I124-G128 VanDerWaalsContact O-CA 3.28Å; I124-G128 WeakPolarHBondContact O-CA 3.24Å; I124-G128 PolarHBondContact O-N 3.25Å; I124-H132 WeakPolarHBondContact CD1-CD2 3.46Å; I124-H132 WeakPolarHBondContact CD1-NE2 3.38Å; I124-H132 HydrophobicContact CG2-CB 3.89Å
125	K	97.7	Very high	93.3	Very high	186 Å²	186	78.1 Å²	78.1	81%	0.809	46%	0.458	S	S	*	.	H	α-helix	trans	-62.7	-34.2	177.7	-71.9	-179.1	-179.3	-175.8	0	113.1	L121 R123	L121-K125 WeakPolarHBondContact O-CG 3.25Å; L121-K125 PolarHBondContact O-N 3.43Å; R123-K125 VanDerWaalsContact C-N 3.32Å; R123-K125 PolarHBondContact O-N 3.4Å
126	R	98.2	Very high	93	Very high	183 Å²	183	81.5 Å²	81.5	69%	0.691	48%	0.478	S	S	*	.	H	α-helix	trans	-80.9	-42.4	-176.8	-170.8	179	66.9	-179	2.2	113.1	A122 R123 I124	A122-R126 WeakPolarHBondContact O-CB 3.2Å; A122-R126 PolarHBondContact O-N 2.86Å; A122-R126 VanDerWaalsContact O-N 3.1Å; R123-R126 PolarHBondContact O-N 3.48Å; I124-R126 VanDerWaalsContact C-N 3.29Å; I124-R126 PolarHBondContact O-N 3.41Å
127	T	98.4	Very high	92.8	Very high	14 Å²	14	82.6 Å²	82.6	9%	0.086	48%	0.481	C	S	.	.	H	α-helix	trans	-132.6	-5	-167.2	50.6	0	0	0	0	114.7	Y52 D53 K54 R123	Y52-T127 CarbonylContact O-C 3.58Å; Y52-T127 PolarHBondContact O-OG1 3.41Å; D53-T127 CarbonylContact C-O 3.56Å; D53-T127 WeakPolarHBondContact CA-O 3.1Å; K54-T127 WeakPolarHBondContact CG-O 3.32Å; K54-T127 PolarHBondContact N-O 3.28Å; R123-T127 WeakPolarHBondContact CD-OG1 3.38Å; R123-T127 PolarHBondContact NE-OG1 3.19Å; R123-T127 VanDerWaalsContact NE-OG1 3.07Å; R123-T127 PolarHBondContact O-N 2.86Å; R123-T127 PolarHBondContact O-OG1 3.23Å
128	G	97.8	Very high	92.5	Very high	12 Å²	12	77 Å²	77	12%	0.124	46%	0.463	C	S	.	.			trans	-66.6	157.1	179.8	0	0	0	0	0	113.6	P51 Y52 I124 G130	P51-G128 VanDerWaalsContact O-CA 3.29Å; P51-G128 WeakPolarHBondContact O-CA 3.21Å; Y52-G128 PolarHBondContact O-N 3.21Å; I124-G128 VanDerWaalsContact O-CA 3.28Å; I124-G128 WeakPolarHBondContact O-CA 3.24Å; I124-G128 PolarHBondContact O-N 3.25Å; G128-G130 VanDerWaalsContact C-N 3.29Å
129	D	97.4	Very high	92.2	Very high	64 Å²	64	77.4 Å²	77.4	34%	0.342	46%	0.456	S	S	.	.			trans	-82.9	-0.1	174.2	67.6	-1.2	0	0	0	114.1	R50 P51 K54 S131	R50-D129 VanDerWaalsContact C-OD2 3.3Å; R50-D129 WeakPolarHBondContact CA-OD2 3.31Å; R50-D129 HydrophobicContact CB-CB 4.49Å; R50-D129 PolarHBondContact N-OD2 2.89Å; R50-D129 WeakPolarHBondContact O-CB 3.28Å; R50-D129 PolarHBondContact O-N 2.72Å; R50-D129 VanDerWaalsContact O-N 3.13Å; P51-D129 WeakPolarHBondContact CA-OD1 3.47Å; K54-D129 HydrophobicContact CB-CB 3.97Å; D129-S131 VanDerWaalsContact C-N 3.35Å; D129-S131 WeakPolarHBondContact OD1-CB 3.2Å; D129-S131 PolarHBondContact OD1-N 2.94Å; D129-S131 PolarHBondContact OD1-OG 2.83Å
130	G	96.1	Very high	91.9	Very high	71 Å²	71	78.3 Å²	78.3	73%	0.732	46%	0.46	S	S	*	.	S	Bend	trans	84.4	2.7	-176.9	0	0	0	0	0	114.6	G128 H132	G128-G130 VanDerWaalsContact C-N 3.29Å; G130-H132 VanDerWaalsContact C-N 3.3Å; G130-H132 PolarHBondContact O-N 3.41Å
131	S	95.7	Very high	91.4	Very high	40 Å²	40	83.2 Å²	83.2	28%	0.28	49%	0.489	S	S	.	.			trans	-87.1	7.1	-179.9	92.5	0	0	0	0	114.1	D129 K133	D129-S131 VanDerWaalsContact C-N 3.35Å; D129-S131 WeakPolarHBondContact OD1-CB 3.2Å; D129-S131 PolarHBondContact OD1-N 2.94Å; D129-S131 PolarHBondContact OD1-OG 2.83Å; S131-K133 PolarHBondContact O-N 3.49Å
132	H	95.1	Very high	91	Very high	50 Å²	50	82.8 Å²	82.8	23%	0.231	49%	0.491	C	S	.	.			trans	-65.4	124.4	-177.9	-171.1	-82	0	0	0	109.9	P51 E88 I124 G130	P51-H132 HydrophobicContact CB-CB 3.98Å; E88-H132 IonicContact OE1-CE1 2.64Å; E88-H132 IonicContact OE1-NE2 3.59Å; E88-H132 PolarHBondContact OE1-NE2 3.38Å; E88-H132 IonicContact OE2-CD2 3.49Å; E88-H132 IonicContact OE2-CE1 3.69Å; E88-H132 IonicContact OE2-NE2 3.46Å; E88-H132 PolarHBondContact OE2-NE2 3.19Å; I124-H132 WeakPolarHBondContact CD1-CD2 3.46Å; I124-H132 WeakPolarHBondContact CD1-NE2 3.38Å; I124-H132 HydrophobicContact CG2-CB 3.89Å; G130-H132 VanDerWaalsContact C-N 3.3Å; G130-H132 PolarHBondContact O-N 3.41Å
133	K	81.5	Confident	90.5	Very high	177 Å²	177	84.5 Å²	84.5	77%	0.77	49%	0.49	S	S	*	.			trans	-103.5	129	174.6	-63.7	-176.1	-179.7	-177.6	0	107.4	Y89 S131 G135	Y89-K133 PolarHBondContact OH-O 3.38Å; S131-K133 PolarHBondContact O-N 3.49Å; K133-G135 PolarHBondContact O-N 3.3Å; K133-G135 VanDerWaalsContact O-N 3.09Å
134	S	66.6	Low	89.8	Confident	112 Å²	112	87.6 Å²	87.6	78%	0.783	52%	0.516	S	S	*	.			trans	-61.2	112.5	163.5	52.7	0	0	0	0	107.8
135	G	55.2	Low	89.1	Confident	119 Å²	119	93.5 Å²	93.5	100%	1.227	55%	0.552	S	S	*	*			trans	-64.9	0	168.6	0	0	0	0	0	113.1	Y89 K133	Y89-G135 PolarHBondContact OH-N 2.85Å; Y89-G135 VanDerWaalsContact OH-N 3.16Å; K133-G135 PolarHBondContact O-N 3.3Å; K133-G135 VanDerWaalsContact O-N 3.09Å

Retrieved 135 of 135 residues in 158.8 ms (Link to these results)

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