A0A5K4F619_SCHMA Loading...

adenylate cyclase

AlphaFold DB , UniProt , Accession A0A5K4F619, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 113 aa.

						>A0A5K4F619_SCHMA|A0A5K4F619
MTERKRNKRSDEHLWALLDFALDLIHTLDDFNRQMFNFQFELKVGYNIGEVTAGVIGTTKLLYDIWGDTVNVASRMYSTGLKGRIQVTEAVKKKKNPLMDLYIYTCLLYFFFA
					

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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	37.5	Very low	59.7	Low	246 Å²	246	167.8 Å²	167.8	100%	1.212	77%	0.774	S	S	*	*				0	105.8	0	-108.1	171.1	179.5	0	0	107.1	E3	M1-E3 PolarHBondContact O-N 2.65Å; M1-E3 VanDerWaalsContact O-N 3.13Å
2	T	48.7	Very low	61.7	Low	143 Å²	143	160.2 Å²	160.2	88%	0.877	74%	0.739	S	S	*	*			trans	-72	107.6	176.6	-31.9	0	0	0	0	107.2	R4	T2-R4 PolarHBondContact O-N 3.25Å
3	E	52.3	Low	63.5	Low	182 Å²	182	155.5 Å²	155.5	85%	0.85	72%	0.717	S	S	*	*			trans	-63.6	108.7	179.1	-143.5	175.9	-169.9	0	0	108	M1 K5	M1-E3 PolarHBondContact O-N 2.65Å; M1-E3 VanDerWaalsContact O-N 3.13Å; E3-K5 PolarHBondContact O-N 3.02Å
4	R	58.8	Low	65.2	Low	242 Å²	242	145.9 Å²	145.9	91%	0.913	67%	0.674	S	S	*	*			trans	-66.8	103.4	176.3	-83.8	-172.2	171.9	-179.1	-1.8	107.4	T2 R6	T2-R4 PolarHBondContact O-N 3.25Å; R4-R6 PolarHBondContact O-N 3.31Å
5	K	59.7	Low	66.7	Low	209 Å²	209	137.5 Å²	137.5	91%	0.909	63%	0.634	S	S	*	*	P	Polyproline II helix	trans	-51.9	116.8	169	-79.3	-175.8	176.5	176	0	107.9	E3 N7	E3-K5 PolarHBondContact O-N 3.02Å; K5-N7 PolarHBondContact O-N 3.33Å
6	R	58.5	Low	68.1	Low	239 Å²	239	132.5 Å²	132.5	90%	0.902	62%	0.624	S	S	*	*	P	Polyproline II helix	trans	-61.4	128.6	175.7	-151.9	176.4	-169.9	-176.7	2.2	107.4	R4 K8	R4-R6 PolarHBondContact O-N 3.31Å; R6-K8 PolarHBondContact O-N 3.31Å
7	N	56.9	Low	69.4	Low	84 Å²	84	130.5 Å²	130.5	45%	0.449	62%	0.618	S	S	.	*	P	Polyproline II helix	trans	-53.9	127.8	178.7	-121.4	-5	0	0	0	109.2	K5 R9 E12 H13	K5-N7 PolarHBondContact O-N 3.33Å; N7-R9 VanDerWaalsContact C-N 3.32Å; N7-E12 PolarHBondContact OD1-OE2 2.95Å; N7-H13 WeakPolarHBondContact ND2-CB 3.48Å; N7-H13 PolarHBondContact ND2-ND1 3.06Å
8	K	59.4	Low	70.6	Confident	201 Å²	201	123.6 Å²	123.6	87%	0.874	59%	0.586	S	S	*	*	S	Bend	trans	-72.6	-32.8	-175.2	-77.9	179.4	174.7	-178.7	0	110.7	R6 E12	R6-K8 PolarHBondContact O-N 3.31Å; K8-E12 PolarHBondContact N-OE2 2.89Å
9	R	66.7	Low	71.6	Confident	160 Å²	160	121.3 Å²	121.3	60%	0.604	58%	0.577	S	S	*	*	S	Bend	trans	-124.6	141.8	170.7	-144.5	-180	174.1	178.2	-4.3	109.7	N7 D11 E12	N7-R9 VanDerWaalsContact C-N 3.32Å; R9-D11 VanDerWaalsContact CD-OD1 3.27Å; R9-D11 WeakPolarHBondContact CD-OD1 3.4Å; R9-D11 VanDerWaalsContact CG-OD1 3.25Å; R9-D11 WeakPolarHBondContact CG-OD1 3.47Å; R9-D11 IonicContact NE-OD1 3.88Å; R9-D11 PolarHBondContact O-N 3.43Å; R9-E12 HydrophobicContact CB-CG 3.82Å; R9-E12 PolarHBondContact N-OE1 3.46Å; R9-E12 PolarHBondContact N-OE2 2.92Å; R9-E12 PolarHBondContact O-N 3.42Å
10	S	74.9	Confident	72.7	Confident	105 Å²	105	121 Å²	121	73%	0.734	57%	0.574	S	S	*	*	T	Hydrogen-bonded Turn	trans	-61.2	-21.8	-173.6	56.4	0	0	0	0	113.7	H13	S10-H13 PolarHBondContact O-CE1 2.83Å; S10-H13 PolarHBondContact O-ND1 2.7Å
11	D	82.8	Confident	73.6	Confident	35 Å²	35	115.6 Å²	115.6	19%	0.187	55%	0.549	C	S	.	.	T	Hydrogen-bonded Turn	trans	-107.3	-2.7	-174.4	62.2	-32.2	0	0	0	114.8	R9 H13 L14 W15	R9-D11 VanDerWaalsContact CD-OD1 3.27Å; R9-D11 WeakPolarHBondContact CD-OD1 3.4Å; R9-D11 VanDerWaalsContact CG-OD1 3.25Å; R9-D11 WeakPolarHBondContact CG-OD1 3.47Å; R9-D11 IonicContact NE-OD1 3.88Å; R9-D11 PolarHBondContact O-N 3.43Å; D11-H13 PolarHBondContact O-N 2.81Å; D11-L14 HydrophobicContact CB-CD1 3.93Å; D11-L14 VanDerWaalsContact O-CB 3.26Å; D11-L14 WeakPolarHBondContact O-CB 3.13Å; D11-L14 PolarHBondContact O-N 3.36Å; D11-W15 PolarHBondContact OD2-NE1 2.91Å
12	E	84.2	Confident	76.2	Confident	76 Å²	76	104.9 Å²	104.9	36%	0.355	50%	0.497	S	S	.	.	H	α-helix	trans	-54.2	-41.1	179.7	-87	165.5	-178.9	0	0	112.6	N7 K8 R9 L14 W15 A16	N7-E12 PolarHBondContact OD1-OE2 2.95Å; K8-E12 PolarHBondContact N-OE2 2.89Å; R9-E12 HydrophobicContact CB-CG 3.82Å; R9-E12 PolarHBondContact N-OE1 3.46Å; R9-E12 PolarHBondContact N-OE2 2.92Å; R9-E12 PolarHBondContact O-N 3.42Å; E12-L14 PolarHBondContact O-N 3.42Å; E12-W15 PolarHBondContact O-N 3.3Å; E12-A16 WeakPolarHBondContact O-CB 3.46Å; E12-A16 PolarHBondContact O-N 3.05Å
13	H	84.4	Confident	78.4	Confident	99 Å²	99	102.6 Å²	102.6	46%	0.458	48%	0.479	S	S	.	.	H	α-helix	trans	-63.2	-28.2	178.7	67.4	-76.3	0	0	0	113.4	N7 S10 D11 L17	N7-H13 WeakPolarHBondContact ND2-CB 3.48Å; N7-H13 PolarHBondContact ND2-ND1 3.06Å; S10-H13 PolarHBondContact O-CE1 2.83Å; S10-H13 PolarHBondContact O-ND1 2.7Å; D11-H13 PolarHBondContact O-N 2.81Å; H13-L17 WeakPolarHBondContact O-CB 3.45Å; H13-L17 PolarHBondContact O-N 3.36Å; H13-L17 VanDerWaalsContact O-N 3.11Å
14	L	88.2	Confident	80.5	Confident	22 Å²	22	97.4 Å²	97.4	12%	0.115	46%	0.457	C	S	.	.	H	α-helix	trans	-67.5	-46.6	179.3	-54.5	176.4	0	0	0	109.2	D11 E12 L17 L18 Y46 I48	D11-L14 HydrophobicContact CB-CD1 3.93Å; D11-L14 VanDerWaalsContact O-CB 3.26Å; D11-L14 WeakPolarHBondContact O-CB 3.13Å; D11-L14 PolarHBondContact O-N 3.36Å; E12-L14 PolarHBondContact O-N 3.42Å; L14-L17 PolarHBondContact O-N 3.2Å; L14-L18 PolarHBondContact O-N 2.98Å; L14-Y46 VanDerWaalsContact C-OH 3.23Å; L14-Y46 WeakPolarHBondContact CA-OH 3.47Å; L14-Y46 PolarHBondContact O-OH 3.29Å; L14-I48 HydrophobicContact CB-CD1 4.23Å; L14-I48 HydrophobicContact CD1-CD1 3.98Å; L14-I48 HydrophobicContact CD1-CG1 4.3Å; L14-I48 HydrophobicContact CD1-CG2 3.78Å; L14-I48 HydrophobicContact CD2-CG1 4.18Å; L14-I48 HydrophobicContact CD2-CG2 4.08Å
15	W	87.2	Confident	82.1	Confident	19 Å²	19	86.7 Å²	86.7	7%	0.072	42%	0.418	C	S	.	.	H	α-helix	trans	-71.4	-41.6	179.8	-56.4	117.5	0	0	0	112.3	D11 E12 L17 L18 D19 K94 N96 M99	D11-W15 PolarHBondContact OD2-NE1 2.91Å; E12-W15 PolarHBondContact O-N 3.3Å; W15-L17 PolarHBondContact O-N 3.3Å; W15-L18 HydrophobicContact CE3-CD2 4.05Å; W15-L18 HydrophobicContact CZ3-CD2 3.91Å; W15-L18 PolarHBondContact O-N 3.41Å; W15-D19 PolarHBondContact O-N 3.38Å; W15-K94 WeakPolarHBondContact CH2-O 3.25Å; W15-K94 HydrophobicContact CZ2-CB 4.37Å; W15-K94 WeakPolarHBondContact CZ2-O 3.31Å; W15-N96 HydrophobicContact CD2-CB 3.91Å; W15-N96 HydrophobicContact CE3-CB 4.41Å; W15-N96 HydrophobicContact CG-CB 4.48Å; W15-N96 HydrophobicContact CH2-CB 4Å; W15-N96 HydrophobicContact CZ2-CB 3.46Å; W15-N96 VanDerWaalsContact CZ2-CB 3.46Å; W15-N96 HydrophobicContact CZ3-CB 4.45Å; W15-N96 PolarHBondContact NE1-ND2 2.94Å; W15-M99 HydrophobicContact CE3-CE 3.71Å; W15-M99 HydrophobicContact CE3-CG 3.85Å; W15-M99 HydrophobicContact CE3-SD 4.07Å; W15-M99 HydrophobicContact CH2-CG 4.46Å; W15-M99 HydrophobicContact CZ3-CE 4.18Å; W15-M99 HydrophobicContact CZ3-CG 3.68Å; W15-M99 HydrophobicContact CZ3-SD 3.92Å
16	A	88.6	Confident	83.7	Confident	58 Å²	58	80.7 Å²	80.7	48%	0.479	39%	0.393	S	S	.	.	H	α-helix	trans	-57.9	-36.7	174.1	0	0	0	0	0	112.5	E12 F20	E12-A16 WeakPolarHBondContact O-CB 3.46Å; E12-A16 PolarHBondContact O-N 3.05Å; A16-F20 WeakPolarHBondContact O-CB 3.34Å; A16-F20 PolarHBondContact O-N 3.08Å
17	L	90.6	Very high	85.5	Confident	98 Å²	98	73.5 Å²	73.5	51%	0.513	38%	0.375	S	S	.	.	H	α-helix	trans	-69.5	-34.8	175.2	-177.7	62.9	0	0	0	112.4	H13 L14 W15 F20 A21 Y46	H13-L17 WeakPolarHBondContact O-CB 3.45Å; H13-L17 PolarHBondContact O-N 3.36Å; H13-L17 VanDerWaalsContact O-N 3.11Å; L14-L17 PolarHBondContact O-N 3.2Å; W15-L17 PolarHBondContact O-N 3.3Å; L17-F20 HydrophobicContact CD1-CD1 4.37Å; L17-A21 PolarHBondContact O-N 2.96Å; L17-A21 VanDerWaalsContact O-N 3.1Å; L17-Y46 HydrophobicContact CB-CE2 4.32Å; L17-Y46 HydrophobicContact CD2-CE2 4.03Å; L17-Y46 HydrophobicContact CG-CE2 4.07Å
18	L	90.6	Very high	87.3	Confident	7 Å²	7	71.2 Å²	71.2	4%	0.037	36%	0.363	C	S	.	.	H	α-helix	trans	-73	-39.5	177.5	-172.7	54.1	0	0	0	111.6	L14 W15 F20 A21 L22 Y46 I85 M99	L14-L18 PolarHBondContact O-N 2.98Å; W15-L18 HydrophobicContact CE3-CD2 4.05Å; W15-L18 HydrophobicContact CZ3-CD2 3.91Å; W15-L18 PolarHBondContact O-N 3.41Å; L18-F20 VanDerWaalsContact C-N 3.34Å; L18-A21 WeakPolarHBondContact O-CB 3.49Å; L18-A21 PolarHBondContact O-N 2.83Å; L18-A21 VanDerWaalsContact O-N 3.15Å; L18-L22 PolarHBondContact O-N 2.85Å; L18-Y46 HydrophobicContact CB-CE2 4Å; L18-Y46 HydrophobicContact CD1-CD1 4.48Å; L18-Y46 HydrophobicContact CD1-CD2 4.04Å; L18-Y46 HydrophobicContact CD1-CE2 4.33Å; L18-Y46 HydrophobicContact CD1-CG 4.13Å; L18-I85 HydrophobicContact CD1-CD1 3.91Å; L18-I85 HydrophobicContact CD1-CG2 3.86Å; L18-M99 HydrophobicContact CB-CE 3.96Å; L18-M99 HydrophobicContact CD2-CE 3.38Å; L18-M99 HydrophobicContact CD2-SD 3.32Å; L18-M99 WeakPolarHBondContact CD2-SD 3.39Å; L18-M99 HydrophobicContact CG-CE 3.62Å; L18-M99 HydrophobicContact CG-SD 4.08Å
19	D	91.1	Very high	88.9	Confident	79 Å²	79	65.4 Å²	65.4	42%	0.422	34%	0.341	S	S	.	.	H	α-helix	trans	-60.5	-45.2	172.1	-66.5	-21.4	0	0	0	110.5	W15 A21 L22 D23	W15-D19 PolarHBondContact O-N 3.38Å; D19-A21 VanDerWaalsContact C-N 3.27Å; D19-A21 PolarHBondContact O-N 3.39Å; D19-L22 WeakPolarHBondContact O-CB 3.39Å; D19-L22 PolarHBondContact O-N 3.17Å; D19-L22 VanDerWaalsContact O-N 3.09Å; D19-D23 PolarHBondContact O-N 3.37Å
20	F	92.7	Very high	90.2	Very high	116 Å²	116	61.6 Å²	61.6	51%	0.509	33%	0.333	S	S	.	.	H	α-helix	trans	-56.7	-39.9	173.3	174	-101.9	0	0	0	112.7	A16 L17 L18 D23 L24	A16-F20 WeakPolarHBondContact O-CB 3.34Å; A16-F20 PolarHBondContact O-N 3.08Å; L17-F20 HydrophobicContact CD1-CD1 4.37Å; L18-F20 VanDerWaalsContact C-N 3.34Å; F20-D23 PolarHBondContact O-N 3.49Å; F20-L24 HydrophobicContact CD1-CD1 3.95Å; F20-L24 HydrophobicContact CD1-CG 4.45Å; F20-L24 HydrophobicContact CE1-CD1 3.37Å; F20-L24 HydrophobicContact CE1-CG 4Å; F20-L24 HydrophobicContact CE2-CG 4.34Å; F20-L24 HydrophobicContact CZ-CD1 3.72Å; F20-L24 HydrophobicContact CZ-CD2 4.11Å; F20-L24 HydrophobicContact CZ-CG 3.93Å; F20-L24 WeakPolarHBondContact O-CG 3.41Å; F20-L24 PolarHBondContact O-N 3.17Å
21	A	92.4	Very high	91.2	Very high	7 Å²	7	60.5 Å²	60.5	6%	0.058	32%	0.315	C	S	.	.	H	α-helix	trans	-67.4	-35.7	176.8	0	0	0	0	0	113	L17 L18 D19 I25 V44 I85	L17-A21 PolarHBondContact O-N 2.96Å; L17-A21 VanDerWaalsContact O-N 3.1Å; L18-A21 WeakPolarHBondContact O-CB 3.49Å; L18-A21 PolarHBondContact O-N 2.83Å; L18-A21 VanDerWaalsContact O-N 3.15Å; D19-A21 VanDerWaalsContact C-N 3.27Å; D19-A21 PolarHBondContact O-N 3.39Å; A21-I25 PolarHBondContact O-N 3.01Å; A21-V44 HydrophobicContact CB-CG1 4.1Å; A21-I85 HydrophobicContact CB-CD1 3.77Å; A21-I85 HydrophobicContact CB-CG1 4.49Å
22	L	91.8	Very high	91.8	Very high	22 Å²	22	59.7 Å²	59.7	12%	0.115	31%	0.311	C	S	.	.	H	α-helix	trans	-66.2	-44.8	173.2	-72	168.8	0	0	0	110.8	L18 D19 L24 I25 H26 I85 Y102	L18-L22 PolarHBondContact O-N 2.85Å; D19-L22 WeakPolarHBondContact O-CB 3.39Å; D19-L22 PolarHBondContact O-N 3.17Å; D19-L22 VanDerWaalsContact O-N 3.09Å; L22-L24 VanDerWaalsContact C-N 3.27Å; L22-L24 PolarHBondContact O-N 3Å; L22-I25 PolarHBondContact O-N 2.95Å; L22-I25 VanDerWaalsContact O-N 3.08Å; L22-H26 PolarHBondContact O-N 2.96Å; L22-I85 HydrophobicContact CB-CD1 4.49Å; L22-I85 HydrophobicContact CD2-CD1 3.54Å; L22-I85 HydrophobicContact CG-CD1 3.68Å; L22-Y102 HydrophobicContact CD1-CD1 4.36Å; L22-Y102 HydrophobicContact CD1-CD2 3.98Å; L22-Y102 HydrophobicContact CD1-CE1 4.45Å; L22-Y102 HydrophobicContact CD1-CE2 4.09Å; L22-Y102 HydrophobicContact CD1-CG 4.12Å; L22-Y102 HydrophobicContact CD2-CD1 3.66Å; L22-Y102 HydrophobicContact CD2-CE1 3.88Å; L22-Y102 HydrophobicContact CD2-CG 4.12Å
23	D	95.3	Very high	92.3	Very high	94 Å²	94	64.9 Å²	64.9	50%	0.503	33%	0.327	S	S	.	.	H	α-helix	trans	-61.6	-36	177.2	-73.2	-17.4	0	0	0	112.1	D19 F20 H26 T27	D19-D23 PolarHBondContact O-N 3.37Å; F20-D23 PolarHBondContact O-N 3.49Å; D23-H26 PolarHBondContact O-N 2.85Å; D23-T27 VanDerWaalsContact O-CB 3.25Å; D23-T27 WeakPolarHBondContact O-CB 3.27Å; D23-T27 PolarHBondContact O-N 2.99Å; D23-T27 PolarHBondContact O-OG1 3.04Å
24	L	94.8	Very high	92.7	Very high	73 Å²	73	66.8 Å²	66.8	38%	0.382	34%	0.336	S	S	.	.	H	α-helix	trans	-61.9	-41.1	173.1	-80.1	174.9	0	0	0	112.5	F20 L22 L28 L42	F20-L24 HydrophobicContact CD1-CD1 3.95Å; F20-L24 HydrophobicContact CD1-CG 4.45Å; F20-L24 HydrophobicContact CE1-CD1 3.37Å; F20-L24 HydrophobicContact CE1-CG 4Å; F20-L24 HydrophobicContact CE2-CG 4.34Å; F20-L24 HydrophobicContact CZ-CD1 3.72Å; F20-L24 HydrophobicContact CZ-CD2 4.11Å; F20-L24 HydrophobicContact CZ-CG 3.93Å; F20-L24 WeakPolarHBondContact O-CG 3.41Å; F20-L24 PolarHBondContact O-N 3.17Å; L22-L24 VanDerWaalsContact C-N 3.27Å; L22-L24 PolarHBondContact O-N 3Å; L24-L28 WeakPolarHBondContact O-CB 3.4Å; L24-L28 PolarHBondContact O-N 3.29Å; L24-L42 HydrophobicContact CB-CD2 4.02Å
25	I	92.6	Very high	93	Very high	18 Å²	18	69.4 Å²	69.4	9%	0.092	35%	0.349	C	S	.	.	H	α-helix	trans	-64.3	-48.8	177	-67.8	171.3	0	0	0	109.8	A21 L22 T27 L28 D29 L42 I85	A21-I25 PolarHBondContact O-N 3.01Å; L22-I25 PolarHBondContact O-N 2.95Å; L22-I25 VanDerWaalsContact O-N 3.08Å; I25-T27 VanDerWaalsContact C-N 3.34Å; I25-T27 PolarHBondContact O-N 3.25Å; I25-L28 PolarHBondContact O-N 3.15Å; I25-L28 VanDerWaalsContact O-N 3.17Å; I25-D29 PolarHBondContact O-N 2.97Å; I25-L42 HydrophobicContact CG1-CD2 3.83Å; I25-L42 HydrophobicContact CG1-CG 4.47Å; I25-I85 HydrophobicContact CD1-CD1 4.13Å; I25-I85 HydrophobicContact CD1-CG1 3.57Å
26	H	93.3	Very high	93.1	Very high	83 Å²	83	77.7 Å²	77.7	38%	0.384	39%	0.386	S	S	.	.	H	α-helix	trans	-61.5	-42.7	178.1	-63.9	149.7	0	0	0	112.4	L22 D23 L28 D29 D30	L22-H26 PolarHBondContact O-N 2.96Å; D23-H26 PolarHBondContact O-N 2.85Å; H26-L28 VanDerWaalsContact C-N 3.26Å; H26-L28 PolarHBondContact O-N 3.1Å; H26-D29 PolarHBondContact O-N 3.31Å; H26-D30 PolarHBondContact O-N 3.3Å
27	T	96.1	Very high	93.1	Very high	88 Å²	88	83.3 Å²	83.3	54%	0.54	41%	0.408	S	S	.	.	H	α-helix	trans	-61.9	-37.9	177.1	-58.4	0	0	0	0	111	D23 I25 D30 F31	D23-T27 VanDerWaalsContact O-CB 3.25Å; D23-T27 WeakPolarHBondContact O-CB 3.27Å; D23-T27 PolarHBondContact O-N 2.99Å; D23-T27 PolarHBondContact O-OG1 3.04Å; I25-T27 VanDerWaalsContact C-N 3.34Å; I25-T27 PolarHBondContact O-N 3.25Å; T27-D30 PolarHBondContact O-N 3.48Å; T27-F31 VanDerWaalsContact O-CB 3.31Å; T27-F31 WeakPolarHBondContact O-CB 3.44Å; T27-F31 PolarHBondContact O-N 3.09Å
28	L	95.2	Very high	93.1	Very high	35 Å²	35	84.2 Å²	84.2	18%	0.183	41%	0.408	C	S	.	.	H	α-helix	trans	-68.7	-39.1	176.3	-169.5	63	0	0	0	112.2	L24 I25 H26 D30 F31 N32 F40 L42	L24-L28 WeakPolarHBondContact O-CB 3.4Å; L24-L28 PolarHBondContact O-N 3.29Å; I25-L28 PolarHBondContact O-N 3.15Å; I25-L28 VanDerWaalsContact O-N 3.17Å; H26-L28 VanDerWaalsContact C-N 3.26Å; H26-L28 PolarHBondContact O-N 3.1Å; L28-D30 VanDerWaalsContact C-N 3.33Å; L28-F31 HydrophobicContact CD1-CD1 4.4Å; L28-F31 PolarHBondContact O-N 3.09Å; L28-N32 WeakPolarHBondContact O-CB 3.05Å; L28-N32 VanDerWaalsContact O-CG 3.26Å; L28-N32 PolarHBondContact O-N 3.35Å; L28-N32 PolarHBondContact O-ND2 2.73Å; L28-F40 HydrophobicContact CD1-CB 3.6Å; L28-F40 HydrophobicContact CD1-CG 4.35Å; L28-F40 HydrophobicContact CD2-CB 4.08Å; L28-F40 HydrophobicContact CG-CB 4.16Å; L28-L42 HydrophobicContact CD2-CB 3.4Å; L28-L42 VanDerWaalsContact CD2-CB 3.4Å
29	D	93.1	Very high	93.2	Very high	79 Å²	79	91.1 Å²	91.1	42%	0.422	44%	0.44	S	S	.	.	H	α-helix	trans	-62	-43.5	174.6	-74.6	-19.3	0	0	0	111	I25 H26 N32 R33	I25-D29 PolarHBondContact O-N 2.97Å; H26-D29 PolarHBondContact O-N 3.31Å; D29-N32 PolarHBondContact O-N 3.34Å; D29-R33 WeakPolarHBondContact O-CG 2.87Å; D29-R33 PolarHBondContact O-N 3.02Å
30	D	94.9	Very high	93.4	Very high	80 Å²	80	92.1 Å²	92.1	43%	0.428	44%	0.441	S	S	.	.	H	α-helix	trans	-62.6	-42	174.1	-73.4	-18.3	0	0	0	112.5	H26 T27 L28 R33	H26-D30 PolarHBondContact O-N 3.3Å; T27-D30 PolarHBondContact O-N 3.48Å; L28-D30 VanDerWaalsContact C-N 3.33Å; D30-R33 WeakPolarHBondContact O-CB 3.32Å; D30-R33 PolarHBondContact O-N 3.41Å; D30-R33 IonicContact OD1-CZ 2.73Å; D30-R33 VanDerWaalsContact OD1-CZ 3.32Å; D30-R33 IonicContact OD1-NE 2.79Å; D30-R33 PolarHBondContact OD1-NE 2.78Å; D30-R33 IonicContact OD1-NH2 3.67Å; D30-R33 PolarHBondContact OD1-NH2 2.7Å
31	F	95.4	Very high	93.4	Very high	83 Å²	83	92.9 Å²	92.9	36%	0.364	45%	0.445	S	S	.	.	H	α-helix	trans	-63.2	-44.5	175.6	-177.1	-95.9	0	0	0	111.6	T27 L28 R33 Q34 M35 F40	T27-F31 VanDerWaalsContact O-CB 3.31Å; T27-F31 WeakPolarHBondContact O-CB 3.44Å; T27-F31 PolarHBondContact O-N 3.09Å; L28-F31 HydrophobicContact CD1-CD1 4.4Å; L28-F31 PolarHBondContact O-N 3.09Å; F31-R33 VanDerWaalsContact C-N 3.26Å; F31-R33 PolarHBondContact O-N 3.42Å; F31-Q34 WeakPolarHBondContact O-CB 3.24Å; F31-Q34 PolarHBondContact O-N 3.32Å; F31-M35 HydrophobicContact CD1-CG 4.12Å; F31-M35 HydrophobicContact CD2-CE 4.26Å; F31-M35 HydrophobicContact CE1-CE 3.89Å; F31-M35 HydrophobicContact CE1-CG 3.77Å; F31-M35 HydrophobicContact CE1-SD 4.12Å; F31-M35 HydrophobicContact CE2-CE 3.55Å; F31-M35 HydrophobicContact CZ-CE 3.34Å; F31-M35 HydrophobicContact CZ-CG 4.22Å; F31-M35 HydrophobicContact CZ-SD 4.03Å; F31-M35 WeakPolarHBondContact O-CG 3.12Å; F31-M35 PolarHBondContact O-N 2.8Å; F31-F40 HydrophobicContact CD1-CD2 4.01Å; F31-F40 HydrophobicContact CD1-CE2 4.42Å; F31-F40 AromaticContact CE1-CD2 3.64Å; F31-F40 HydrophobicContact CE1-CD2 3.64Å; F31-F40 AromaticContact CE1-CE2 3.59Å; F31-F40 HydrophobicContact CE1-CE2 3.59Å; F31-F40 HydrophobicContact CZ-CE2 4.47Å
32	N	95.4	Very high	93.4	Very high	17 Å²	17	94.9 Å²	94.9	9%	0.091	46%	0.455	C	S	.	.	H	α-helix	trans	-62.7	-31.1	177.6	-78.1	-24.5	0	0	0	112.5	L28 D29 Q34 M35 F40	L28-N32 WeakPolarHBondContact O-CB 3.05Å; L28-N32 VanDerWaalsContact O-CG 3.26Å; L28-N32 PolarHBondContact O-N 3.35Å; L28-N32 PolarHBondContact O-ND2 2.73Å; D29-N32 PolarHBondContact O-N 3.34Å; N32-Q34 PolarHBondContact O-N 3.07Å; N32-M35 PolarHBondContact O-N 3.26Å; N32-F40 PolarHBondContact ND2-O 3.26Å; N32-F40 PolarHBondContact OD1-N 3.18Å
33	R	94.6	Very high	93.5	Very high	185 Å²	185	96.6 Å²	96.6	70%	0.698	46%	0.462	S	S	*	.	H	α-helix	trans	-65.6	-22.2	173.7	-74.6	-176.2	-101.3	-126.6	1.1	113.4	D29 D30 F31	D29-R33 WeakPolarHBondContact O-CG 2.87Å; D29-R33 PolarHBondContact O-N 3.02Å; D30-R33 WeakPolarHBondContact O-CB 3.32Å; D30-R33 PolarHBondContact O-N 3.41Å; D30-R33 IonicContact OD1-CZ 2.73Å; D30-R33 VanDerWaalsContact OD1-CZ 3.32Å; D30-R33 IonicContact OD1-NE 2.79Å; D30-R33 PolarHBondContact OD1-NE 2.78Å; D30-R33 IonicContact OD1-NH2 3.67Å; D30-R33 PolarHBondContact OD1-NH2 2.7Å; F31-R33 VanDerWaalsContact C-N 3.26Å; F31-R33 PolarHBondContact O-N 3.42Å
34	Q	93.6	Very high	93.5	Very high	140 Å²	140	93.3 Å²	93.3	65%	0.654	45%	0.445	S	S	*	.	H	α-helix	trans	-92.8	-11	179.4	-61.1	176.7	5.2	0	0	112.9	F31 N32	F31-Q34 WeakPolarHBondContact O-CB 3.24Å; F31-Q34 PolarHBondContact O-N 3.32Å; N32-Q34 PolarHBondContact O-N 3.07Å
35	M	92.9	Very high	93.5	Very high	77 Å²	77	90.7 Å²	90.7	38%	0.379	44%	0.436	S	S	.	.			trans	-95.5	131.4	-177.2	-65.6	-68.6	136.1	0	0	110.7	F31 N32	F31-M35 HydrophobicContact CD1-CG 4.12Å; F31-M35 HydrophobicContact CD2-CE 4.26Å; F31-M35 HydrophobicContact CE1-CE 3.89Å; F31-M35 HydrophobicContact CE1-CG 3.77Å; F31-M35 HydrophobicContact CE1-SD 4.12Å; F31-M35 HydrophobicContact CE2-CE 3.55Å; F31-M35 HydrophobicContact CZ-CE 3.34Å; F31-M35 HydrophobicContact CZ-CG 4.22Å; F31-M35 HydrophobicContact CZ-SD 4.03Å; F31-M35 WeakPolarHBondContact O-CG 3.12Å; F31-M35 PolarHBondContact O-N 2.8Å; N32-M35 PolarHBondContact O-N 3.26Å
36	F	89.7	Confident	93.7	Very high	193 Å²	193	90.5 Å²	90.5	85%	0.846	43%	0.434	S	S	*	.	S	Bend	trans	-91.5	129.2	171.4	-66.2	-81.5	0	0	0	109.6	F38	F36-F38 VanDerWaalsContact C-N 3.3Å; F36-F38 PolarHBondContact O-N 3.27Å
37	N	88.8	Confident	93.7	Very high	175 Å²	175	88 Å²	88	94%	0.936	42%	0.423	S	S	*	.	S	Bend	trans	67	12.9	174.5	-54.6	-32.5	0	0	0	117.2
38	F	91.9	Very high	93.5	Very high	117 Å²	117	85.1 Å²	85.1	51%	0.513	41%	0.405	S	S	.	.			trans	-145.4	140.1	174.7	-169.1	-92.7	0	0	0	111.6	F36 F40	F36-F38 VanDerWaalsContact C-N 3.3Å; F36-F38 PolarHBondContact O-N 3.27Å; F38-F40 AromaticContact CD1-CD2 3.72Å; F38-F40 HydrophobicContact CD1-CD2 3.72Å; F38-F40 HydrophobicContact CD1-CE1 4.46Å; F38-F40 AromaticContact CD1-CE2 3.52Å; F38-F40 HydrophobicContact CD1-CE2 3.52Å; F38-F40 HydrophobicContact CD1-CG 4.26Å; F38-F40 AromaticContact CD1-CZ 3.94Å; F38-F40 HydrophobicContact CD1-CZ 3.94Å; F38-F40 HydrophobicContact CE1-CB 4.5Å; F38-F40 AromaticContact CE1-CD1 3.64Å; F38-F40 HydrophobicContact CE1-CD1 3.64Å; F38-F40 AromaticContact CE1-CD2 3.55Å; F38-F40 HydrophobicContact CE1-CD2 3.55Å; F38-F40 AromaticContact CE1-CE1 3.54Å; F38-F40 HydrophobicContact CE1-CE1 3.54Å; F38-F40 AromaticContact CE1-CE2 3.42Å; F38-F40 HydrophobicContact CE1-CE2 3.42Å; F38-F40 VanDerWaalsContact CE1-CE2 3.42Å; F38-F40 AromaticContact CE1-CG 3.65Å; F38-F40 HydrophobicContact CE1-CG 3.65Å; F38-F40 AromaticContact CE1-CZ 3.42Å; F38-F40 HydrophobicContact CE1-CZ 3.42Å; F38-F40 VanDerWaalsContact CE1-CZ 3.42Å; F38-F40 HydrophobicContact CZ-CD1 4.39Å; F38-F40 HydrophobicContact CZ-CE1 4.2Å; F38-F40 HydrophobicContact CZ-CZ 4.34Å
39	Q	92.6	Very high	93.3	Very high	152 Å²	152	85.6 Å²	85.6	71%	0.71	42%	0.417	S	S	*	.			trans	-129.1	122.2	174.4	-66.7	-171.4	-49.2	0	0	109.6
40	F	94.4	Very high	93.2	Very high	101 Å²	101	90.6 Å²	90.6	44%	0.443	44%	0.439	S	S	.	.			trans	-76.5	143.2	169.3	-73.6	-83.9	0	0	0	110.1	L28 F31 N32 F38	L28-F40 HydrophobicContact CD1-CB 3.6Å; L28-F40 HydrophobicContact CD1-CG 4.35Å; L28-F40 HydrophobicContact CD2-CB 4.08Å; L28-F40 HydrophobicContact CG-CB 4.16Å; F31-F40 HydrophobicContact CD1-CD2 4.01Å; F31-F40 HydrophobicContact CD1-CE2 4.42Å; F31-F40 AromaticContact CE1-CD2 3.64Å; F31-F40 HydrophobicContact CE1-CD2 3.64Å; F31-F40 AromaticContact CE1-CE2 3.59Å; F31-F40 HydrophobicContact CE1-CE2 3.59Å; F31-F40 HydrophobicContact CZ-CE2 4.47Å; N32-F40 PolarHBondContact ND2-O 3.26Å; N32-F40 PolarHBondContact OD1-N 3.18Å; F38-F40 AromaticContact CD1-CD2 3.72Å; F38-F40 HydrophobicContact CD1-CD2 3.72Å; F38-F40 HydrophobicContact CD1-CE1 4.46Å; F38-F40 AromaticContact CD1-CE2 3.52Å; F38-F40 HydrophobicContact CD1-CE2 3.52Å; F38-F40 HydrophobicContact CD1-CG 4.26Å; F38-F40 AromaticContact CD1-CZ 3.94Å; F38-F40 HydrophobicContact CD1-CZ 3.94Å; F38-F40 HydrophobicContact CE1-CB 4.5Å; F38-F40 AromaticContact CE1-CD1 3.64Å; F38-F40 HydrophobicContact CE1-CD1 3.64Å; F38-F40 AromaticContact CE1-CD2 3.55Å; F38-F40 HydrophobicContact CE1-CD2 3.55Å; F38-F40 AromaticContact CE1-CE1 3.54Å; F38-F40 HydrophobicContact CE1-CE1 3.54Å; F38-F40 AromaticContact CE1-CE2 3.42Å; F38-F40 HydrophobicContact CE1-CE2 3.42Å; F38-F40 VanDerWaalsContact CE1-CE2 3.42Å; F38-F40 AromaticContact CE1-CG 3.65Å; F38-F40 HydrophobicContact CE1-CG 3.65Å; F38-F40 AromaticContact CE1-CZ 3.42Å; F38-F40 HydrophobicContact CE1-CZ 3.42Å; F38-F40 VanDerWaalsContact CE1-CZ 3.42Å; F38-F40 HydrophobicContact CZ-CD1 4.39Å; F38-F40 HydrophobicContact CZ-CE1 4.2Å; F38-F40 HydrophobicContact CZ-CZ 4.34Å
41	E	93.1	Very high	92.9	Very high	131 Å²	131	90.4 Å²	90.4	61%	0.612	44%	0.44	S	S	*	.			trans	-115	131.6	176.6	-61.2	177.6	155.2	0	0	109.4	K82	E41-K82 VanDerWaalsContact CD-CD 3.45Å; E41-K82 HydrophobicContact CG-CD 4.39Å; E41-K82 WeakPolarHBondContact OE1-CD 3.47Å; E41-K82 WeakPolarHBondContact OE1-CE 3.38Å; E41-K82 IonicContact OE1-NZ 3.32Å; E41-K82 PolarHBondContact OE1-NZ 3.15Å; E41-K82 VanDerWaalsContact OE2-CD 3.24Å; E41-K82 WeakPolarHBondContact OE2-CD 3.37Å; E41-K82 WeakPolarHBondContact OE2-CE 3.49Å; E41-K82 IonicContact OE2-NZ 2.89Å; E41-K82 PolarHBondContact OE2-NZ 2.96Å
42	L	93	Very high	92.7	Very high	50 Å²	50	90.9 Å²	90.9	26%	0.262	45%	0.45	S	S	.	.			trans	-114.3	139.1	174.1	179.7	63	0	0	0	110.2	L24 I25 L28 V44 G83	L24-L42 HydrophobicContact CB-CD2 4.02Å; I25-L42 HydrophobicContact CG1-CD2 3.83Å; I25-L42 HydrophobicContact CG1-CG 4.47Å; L28-L42 HydrophobicContact CD2-CB 3.4Å; L28-L42 VanDerWaalsContact CD2-CB 3.4Å; L42-V44 HydrophobicContact CD1-CG2 4.28Å; L42-V44 HydrophobicContact CD2-CG2 4.2Å; L42-V44 HydrophobicContact CG-CG2 4.02Å; L42-G83 PolarHBondContact O-N 3.22Å
43	K	93.8	Very high	92.5	Very high	58 Å²	58	92.6 Å²	92.6	25%	0.252	47%	0.466	S	S	.	.			trans	-126.2	141.4	167.5	-66.8	-171	-67.9	164.9	0	107.4	Y77 G80 K82	K43-Y77 HydrophobicContact CB-CD2 3.84Å; K43-Y77 HydrophobicContact CB-CE2 3.64Å; K43-Y77 WeakPolarHBondContact O-CD2 3.4Å; K43-Y77 WeakPolarHBondContact O-CE2 3.44Å; K43-G80 VanDerWaalsContact CD-O 3.24Å; K43-G80 WeakPolarHBondContact CD-O 3.42Å; K43-K82 HydrophobicContact CD-CG 4.21Å; K43-K82 HydrophobicContact CG-CB 4.49Å; K43-K82 HydrophobicContact CG-CG 4.26Å
44	V	95.3	Very high	92.3	Very high	24 Å²	24	84.9 Å²	84.9	15%	0.145	44%	0.444	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-128.3	129.3	176.6	-177.2	0	0	0	0	109.5	A21 L42 R84 I85 Q86	A21-V44 HydrophobicContact CB-CG1 4.1Å; L42-V44 HydrophobicContact CD1-CG2 4.28Å; L42-V44 HydrophobicContact CD2-CG2 4.2Å; L42-V44 HydrophobicContact CG-CG2 4.02Å; V44-R84 PolarHBondContact N-O 3.18Å; V44-R84 VanDerWaalsContact N-O 3.14Å; V44-I85 HydrophobicContact CB-CB 4.35Å; V44-I85 HydrophobicContact CB-CG1 4.01Å; V44-I85 HydrophobicContact CB-CG2 4.21Å; V44-I85 HydrophobicContact CG1-CG1 4.43Å; V44-I85 HydrophobicContact CG1-CG2 4.05Å; V44-I85 HydrophobicContact CG2-CG1 4.43Å; V44-I85 CarbonylContact O-C 3.6Å; V44-I85 WeakPolarHBondContact O-CA 3.46Å; V44-Q86 PolarHBondContact O-N 3.42Å
45	G	94.8	Very high	92.3	Very high	19 Å²	19	82.4 Å²	82.4	20%	0.196	44%	0.438	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-103.5	130.8	167.1	0	0	0	0	0	109.8
46	Y	95.7	Very high	92	Very high	13 Å²	13	82.5 Å²	82.5	5%	0.051	44%	0.44	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-130.4	130.8	-176.2	-175.6	-82	0	0	0	111	L14 L17 L18 I48 Q86 V87 T88 V91	L14-Y46 VanDerWaalsContact C-OH 3.23Å; L14-Y46 WeakPolarHBondContact CA-OH 3.47Å; L14-Y46 PolarHBondContact O-OH 3.29Å; L17-Y46 HydrophobicContact CB-CE2 4.32Å; L17-Y46 HydrophobicContact CD2-CE2 4.03Å; L17-Y46 HydrophobicContact CG-CE2 4.07Å; L18-Y46 HydrophobicContact CB-CE2 4Å; L18-Y46 HydrophobicContact CD1-CD1 4.48Å; L18-Y46 HydrophobicContact CD1-CD2 4.04Å; L18-Y46 HydrophobicContact CD1-CE2 4.33Å; L18-Y46 HydrophobicContact CD1-CG 4.13Å; Y46-I48 HydrophobicContact CE1-CD1 3.86Å; Y46-I48 HydrophobicContact CE1-CG1 3.69Å; Y46-Q86 PolarHBondContact N-O 3.34Å; Y46-V87 HydrophobicContact CD1-CG1 4.2Å; Y46-V87 WeakPolarHBondContact O-CA 3.26Å; Y46-T88 PolarHBondContact O-N 3.41Å; Y46-V91 HydrophobicContact CD1-CB 4.47Å; Y46-V91 HydrophobicContact CD1-CG1 3.85Å; Y46-V91 HydrophobicContact CD1-CG2 3.84Å; Y46-V91 HydrophobicContact CE1-CG1 3.74Å; Y46-V91 HydrophobicContact CE1-CG2 3.94Å
47	N	94	Very high	92.1	Very high	31 Å²	31	75.7 Å²	75.7	17%	0.166	42%	0.424	C	S	.	.			trans	-146.5	154.6	178.9	-172.6	39.8	0	0	0	110.2	T69 V72 A73 T88	N47-T69 PolarHBondContact ND2-O 3.11Å; N47-T69 VanDerWaalsContact ND2-O 3.11Å; N47-V72 HydrophobicContact CB-CG1 4.33Å; N47-V72 WeakPolarHBondContact ND2-CB 3.25Å; N47-A73 HydrophobicContact CB-CB 3.9Å; N47-T88 HydrophobicContact CB-CG2 3.99Å; N47-T88 WeakPolarHBondContact OD1-CB 3.45Å; N47-T88 WeakPolarHBondContact OD1-CG2 3.26Å; N47-T88 PolarHBondContact OD1-OG1 2.63Å
48	I	91.6	Very high	92.2	Very high	28 Å²	28	74 Å²	74	14%	0.144	42%	0.42	C	S	.	.			trans	-122.6	133.7	178.2	-63.2	163.1	0	0	0	108.6	L14 Y46 V91 K94	L14-I48 HydrophobicContact CB-CD1 4.23Å; L14-I48 HydrophobicContact CD1-CD1 3.98Å; L14-I48 HydrophobicContact CD1-CG1 4.3Å; L14-I48 HydrophobicContact CD1-CG2 3.78Å; L14-I48 HydrophobicContact CD2-CG1 4.18Å; L14-I48 HydrophobicContact CD2-CG2 4.08Å; Y46-I48 HydrophobicContact CE1-CD1 3.86Å; Y46-I48 HydrophobicContact CE1-CG1 3.69Å; I48-V91 HydrophobicContact CB-CG2 4.25Å; I48-V91 HydrophobicContact CD1-CB 4.3Å; I48-V91 HydrophobicContact CD1-CG1 4.1Å; I48-V91 HydrophobicContact CD1-CG2 3.84Å; I48-V91 HydrophobicContact CG1-CG2 3.86Å; I48-K94 HydrophobicContact CD1-CD 4.19Å
49	G	90.9	Very high	92.4	Very high	44 Å²	44	74.9 Å²	74.9	45%	0.454	44%	0.435	S	S	.	.	S	Bend	trans	174.6	-178	176	0	0	0	0	0	110.9	T69	G49-T69 VanDerWaalsContact C-OG1 3.25Å; G49-T69 VanDerWaalsContact CA-OG1 3.29Å; G49-T69 WeakPolarHBondContact CA-OG1 3.39Å; G49-T69 VanDerWaalsContact N-CG2 3.33Å
50	E	90.8	Very high	92.4	Very high	185 Å²	185	76.4 Å²	76.4	86%	0.864	44%	0.439	S	S	*	.			trans	-71.7	146.8	176.9	-63	-177.7	173.3	0	0	110.8	T69	E50-T69 PolarHBondContact N-OG1 3.14Å; E50-T69 VanDerWaalsContact O-CB 3.24Å; E50-T69 WeakPolarHBondContact O-CB 3.22Å; E50-T69 PolarHBondContact O-OG1 3.12Å
51	V	89.8	Confident	92.3	Very high	75 Å²	75	77.8 Å²	77.8	46%	0.455	45%	0.451	S	S	.	.			trans	-135.2	145.6	178.6	-64.7	0	0	0	0	109.9	T69 V70	V51-T69 HydrophobicContact CG1-CG2 4.05Å; V51-V70 HydrophobicContact CG1-CG1 3.97Å
52	T	90.1	Very high	92.2	Very high	94 Å²	94	76.2 Å²	76.2	58%	0.577	45%	0.446	S	S	*	.	E	Extended strand (participates in β ladder)	trans	-95	121.5	169.8	-59	0	0	0	0	108.1	I65 W66	T52-I65 CarbonylContact O-C 3.57Å; T52-I65 VanDerWaalsContact O-CA 3.32Å; T52-I65 WeakPolarHBondContact O-CA 3.21Å; T52-W66 PolarHBondContact N-O 2.85Å; T52-W66 PolarHBondContact O-N 3.15Å
53	A	91.3	Very high	92.2	Very high	52 Å²	52	81.3 Å²	81.3	43%	0.43	46%	0.463	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-106.1	144.9	174.8	0	0	0	0	0	110.7	Y63 D64 I65	A53-Y63 HydrophobicContact CB-CE2 3.98Å; A53-Y63 VanDerWaalsContact CB-OH 3.26Å; A53-Y63 WeakPolarHBondContact CB-OH 3.38Å; A53-D64 WeakPolarHBondContact CA-O 3.44Å; A53-I65 HydrophobicContact CB-CG2 3.98Å
54	G	90.2	Very high	92.1	Very high	23 Å²	23	81.3 Å²	81.3	24%	0.237	47%	0.466	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-158.5	171.5	177.9	0	0	0	0	0	113.1	Y63 D64	G54-Y63 WeakPolarHBondContact O-CA 3.45Å; G54-D64 PolarHBondContact N-O 3.32Å; G54-D64 PolarHBondContact O-N 2.85Å
55	V	93	Very high	91.9	Very high	88 Å²	88	83.7 Å²	83.7	53%	0.533	48%	0.477	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-111.8	127.9	169.3	-180	0	0	0	0	107.8	L61 L62 Y63	V55-L61 HydrophobicContact CG1-CB 3.77Å; V55-L61 HydrophobicContact CG1-CD2 3.85Å; V55-L61 HydrophobicContact CG1-CG 4.26Å; V55-L62 CarbonylContact C-O 3.54Å; V55-L62 VanDerWaalsContact CA-O 3.27Å; V55-L62 WeakPolarHBondContact CA-O 3.42Å; V55-Y63 HydrophobicContact CG2-CD2 4.12Å
56	I	88	Confident	91.7	Very high	80 Å²	80	87.6 Å²	87.6	41%	0.41	49%	0.486	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-111.5	155.4	175.7	56.8	163.4	0	0	0	111	L61 L62 W66	I56-L61 CarbonylContact O-C 3.52Å; I56-L61 WeakPolarHBondContact O-CA 3.36Å; I56-L62 HydrophobicContact CD1-CD2 4.14Å; I56-L62 HydrophobicContact CG1-CB 3.96Å; I56-L62 HydrophobicContact CG1-CD2 4.39Å; I56-L62 PolarHBondContact N-O 3.46Å; I56-L62 PolarHBondContact O-N 3.16Å; I56-W66 HydrophobicContact CD1-CZ2 4.33Å; I56-W66 HydrophobicContact CG2-CH2 3.46Å; I56-W66 VanDerWaalsContact CG2-CH2 3.46Å; I56-W66 HydrophobicContact CG2-CZ2 3.99Å; I56-W66 HydrophobicContact CG2-CZ3 4.44Å
57	G	91.3	Very high	91.5	Very high	50 Å²	50	88.4 Å²	88.4	52%	0.515	50%	0.498	S	S	.	.			trans	98.5	161	179.2	0	0	0	0	0	113.4	L61	G57-L61 WeakPolarHBondContact O-CD2 3.48Å
58	T	91.8	Very high	91.5	Very high	140 Å²	140	92 Å²	92	86%	0.859	52%	0.517	S	S	*	.	S	Bend	trans	-117.2	-36.6	177.9	51.5	0	0	0	0	111.9
59	T	94.9	Very high	91.5	Very high	135 Å²	135	91.7 Å²	91.7	83%	0.828	52%	0.517	S	S	*	.	S	Bend	trans	-101.4	-33.1	177.7	-45.7	0	0	0	0	112.9
60	K	92.6	Very high	91.6	Very high	183 Å²	183	91.3 Å²	91.3	80%	0.796	51%	0.505	S	S	*	.	S	Bend	trans	-126.9	100	175.1	-70	-173.3	179.7	-178.7	0	108.3
61	L	91.9	Very high	91.8	Very high	130 Å²	130	86.4 Å²	86.4	68%	0.681	49%	0.485	S	S	*	.			trans	-73.9	129.5	-178.7	-62	176.3	0	0	0	110.1	V55 I56 G57	V55-L61 HydrophobicContact CG1-CB 3.77Å; V55-L61 HydrophobicContact CG1-CD2 3.85Å; V55-L61 HydrophobicContact CG1-CG 4.26Å; I56-L61 CarbonylContact O-C 3.52Å; I56-L61 WeakPolarHBondContact O-CA 3.36Å; G57-L61 WeakPolarHBondContact O-CD2 3.48Å
62	L	91.2	Very high	92	Very high	99 Å²	99	84.3 Å²	84.3	52%	0.518	47%	0.473	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-123.6	124.7	173.7	-176.4	76.4	0	0	0	109.1	V55 I56	V55-L62 CarbonylContact C-O 3.54Å; V55-L62 VanDerWaalsContact CA-O 3.27Å; V55-L62 WeakPolarHBondContact CA-O 3.42Å; I56-L62 HydrophobicContact CD1-CD2 4.14Å; I56-L62 HydrophobicContact CG1-CB 3.96Å; I56-L62 HydrophobicContact CG1-CD2 4.39Å; I56-L62 PolarHBondContact N-O 3.46Å; I56-L62 PolarHBondContact O-N 3.16Å
63	Y	93.3	Very high	92.2	Very high	157 Å²	157	81 Å²	81	62%	0.616	45%	0.454	S	S	*	.	E	Extended strand (participates in β ladder)	trans	-83.1	130.3	168.1	177	-92.3	0	0	0	109.5	A53 G54 V55 I65	A53-Y63 HydrophobicContact CB-CE2 3.98Å; A53-Y63 VanDerWaalsContact CB-OH 3.26Å; A53-Y63 WeakPolarHBondContact CB-OH 3.38Å; G54-Y63 WeakPolarHBondContact O-CA 3.45Å; V55-Y63 HydrophobicContact CG2-CD2 4.12Å; Y63-I65 HydrophobicContact CE1-CG2 4.27Å
64	D	91.2	Very high	92.4	Very high	58 Å²	58	81.9 Å²	81.9	31%	0.31	46%	0.458	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-147.8	163.6	-177.5	-165.8	15.8	0	0	0	111.5	A53 G54 W66	A53-D64 WeakPolarHBondContact CA-O 3.44Å; G54-D64 PolarHBondContact N-O 3.32Å; G54-D64 PolarHBondContact O-N 2.85Å; D64-W66 HydrophobicContact CB-CH2 3.88Å; D64-W66 HydrophobicContact CB-CZ2 3.49Å; D64-W66 VanDerWaalsContact CB-CZ2 3.49Å; D64-W66 WeakPolarHBondContact OD2-CZ2 3.24Å; D64-W66 PolarHBondContact OD2-NE1 3.42Å
65	I	91	Very high	92.7	Very high	73 Å²	73	86.9 Å²	86.9	37%	0.374	47%	0.469	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-125.1	138.1	-179.3	58.7	170.7	0	0	0	111.4	T52 A53 Y63 V70	T52-I65 CarbonylContact O-C 3.57Å; T52-I65 VanDerWaalsContact O-CA 3.32Å; T52-I65 WeakPolarHBondContact O-CA 3.21Å; A53-I65 HydrophobicContact CB-CG2 3.98Å; Y63-I65 HydrophobicContact CE1-CG2 4.27Å; I65-V70 HydrophobicContact CD1-CG1 3.87Å; I65-V70 HydrophobicContact CG1-CG1 4.1Å
66	W	90.7	Very high	92.9	Very high	101 Å²	101	84.2 Å²	84.2	38%	0.383	45%	0.452	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-135.1	167.7	178.7	-52.1	-68.7	0	0	0	112	T52 I56 D64	T52-W66 PolarHBondContact N-O 2.85Å; T52-W66 PolarHBondContact O-N 3.15Å; I56-W66 HydrophobicContact CD1-CZ2 4.33Å; I56-W66 HydrophobicContact CG2-CH2 3.46Å; I56-W66 VanDerWaalsContact CG2-CH2 3.46Å; I56-W66 HydrophobicContact CG2-CZ2 3.99Å; I56-W66 HydrophobicContact CG2-CZ3 4.44Å; D64-W66 HydrophobicContact CB-CH2 3.88Å; D64-W66 HydrophobicContact CB-CZ2 3.49Å; D64-W66 VanDerWaalsContact CB-CZ2 3.49Å; D64-W66 WeakPolarHBondContact OD2-CZ2 3.24Å; D64-W66 PolarHBondContact OD2-NE1 3.42Å
67	G	91.7	Very high	93.2	Very high	30 Å²	30	86 Å²	86	31%	0.309	45%	0.454	S	S	.	.	S	Bend	trans	134	172.9	177.6	0	0	0	0	0	113.2	T69 V70 N71	G67-T69 VanDerWaalsContact C-N 3.27Å; G67-T69 PolarHBondContact O-N 3.33Å; G67-V70 WeakPolarHBondContact O-CG2 3.13Å; G67-V70 PolarHBondContact O-N 3.11Å; G67-N71 PolarHBondContact O-N 3.41Å; G67-N71 PolarHBondContact O-ND2 3.23Å
68	D	93.7	Very high	93.4	Very high	107 Å²	107	87 Å²	87	57%	0.572	45%	0.453	S	S	*	.	H	α-helix	trans	-65.2	-34	179.3	-172.1	58.6	0	0	0	112	V70 N71 V72 R75	D68-V70 VanDerWaalsContact C-N 3.29Å; D68-V70 PolarHBondContact O-N 3.44Å; D68-N71 WeakPolarHBondContact O-CB 3.4Å; D68-N71 PolarHBondContact O-N 2.91Å; D68-N71 VanDerWaalsContact O-N 3.07Å; D68-V72 WeakPolarHBondContact O-CG2 3.07Å; D68-V72 PolarHBondContact O-N 3.16Å; D68-R75 IonicContact OD1-NH1 2.7Å
69	T	92.9	Very high	93.5	Very high	22 Å²	22	84.4 Å²	84.4	14%	0.135	44%	0.437	C	S	.	.	H	α-helix	trans	-53.2	-45	176	-57.6	0	0	0	0	112.5	N47 G49 E50 V51 G67 A73	N47-T69 PolarHBondContact ND2-O 3.11Å; N47-T69 VanDerWaalsContact ND2-O 3.11Å; G49-T69 VanDerWaalsContact C-OG1 3.25Å; G49-T69 VanDerWaalsContact CA-OG1 3.29Å; G49-T69 WeakPolarHBondContact CA-OG1 3.39Å; G49-T69 VanDerWaalsContact N-CG2 3.33Å; E50-T69 PolarHBondContact N-OG1 3.14Å; E50-T69 VanDerWaalsContact O-CB 3.24Å; E50-T69 WeakPolarHBondContact O-CB 3.22Å; E50-T69 PolarHBondContact O-OG1 3.12Å; V51-T69 HydrophobicContact CG1-CG2 4.05Å; G67-T69 VanDerWaalsContact C-N 3.27Å; G67-T69 PolarHBondContact O-N 3.33Å; T69-A73 PolarHBondContact O-N 2.79Å
70	V	92.1	Very high	93.4	Very high	35 Å²	35	78.4 Å²	78.4	21%	0.212	40%	0.403	C	S	.	.	H	α-helix	trans	-73.6	-35.2	179.2	-59.5	0	0	0	0	111.7	V51 I65 G67 D68 A73 S74	V51-V70 HydrophobicContact CG1-CG1 3.97Å; I65-V70 HydrophobicContact CD1-CG1 3.87Å; I65-V70 HydrophobicContact CG1-CG1 4.1Å; G67-V70 WeakPolarHBondContact O-CG2 3.13Å; G67-V70 PolarHBondContact O-N 3.11Å; D68-V70 VanDerWaalsContact C-N 3.29Å; D68-V70 PolarHBondContact O-N 3.44Å; V70-A73 PolarHBondContact O-N 2.89Å; V70-S74 WeakPolarHBondContact O-CB 3.5Å; V70-S74 PolarHBondContact O-N 3.11Å
71	N	95	Very high	93.4	Very high	83 Å²	83	75 Å²	75	44%	0.444	39%	0.392	S	S	.	.	H	α-helix	trans	-64.5	-41.7	174.9	-68.8	-25.4	0	0	0	111.5	G67 D68 S74 R75	G67-N71 PolarHBondContact O-N 3.41Å; G67-N71 PolarHBondContact O-ND2 3.23Å; D68-N71 WeakPolarHBondContact O-CB 3.4Å; D68-N71 PolarHBondContact O-N 2.91Å; D68-N71 VanDerWaalsContact O-N 3.07Å; N71-S74 WeakPolarHBondContact O-CB 3.48Å; N71-S74 PolarHBondContact O-N 2.95Å; N71-R75 WeakPolarHBondContact O-CG 3.49Å; N71-R75 PolarHBondContact O-N 3.36Å
72	V	94.9	Very high	93.4	Very high	31 Å²	31	74.8 Å²	74.8	19%	0.188	39%	0.386	C	S	.	.	H	α-helix	trans	-66.9	-42	175.2	174	0	0	0	0	111	N47 D68 S74 R75 M76 T88	N47-V72 HydrophobicContact CB-CG1 4.33Å; N47-V72 WeakPolarHBondContact ND2-CB 3.25Å; D68-V72 WeakPolarHBondContact O-CG2 3.07Å; D68-V72 PolarHBondContact O-N 3.16Å; V72-S74 VanDerWaalsContact C-N 3.3Å; V72-S74 PolarHBondContact O-N 3.27Å; V72-R75 WeakPolarHBondContact O-CB 3.43Å; V72-R75 PolarHBondContact O-N 3.15Å; V72-R75 VanDerWaalsContact O-N 3.13Å; V72-M76 WeakPolarHBondContact O-CG 3.45Å; V72-M76 PolarHBondContact O-N 3.1Å; V72-T88 HydrophobicContact CG1-CG2 3.49Å; V72-T88 VanDerWaalsContact CG1-CG2 3.49Å
73	A	94	Very high	93.4	Very high	23 Å²	23	72.1 Å²	72.1	19%	0.19	38%	0.382	C	S	.	.	H	α-helix	trans	-58	-43.7	173	0	0	0	0	0	111.7	N47 T69 V70 R75 M76 Y77	N47-A73 HydrophobicContact CB-CB 3.9Å; T69-A73 PolarHBondContact O-N 2.79Å; V70-A73 PolarHBondContact O-N 2.89Å; A73-R75 VanDerWaalsContact C-N 3.32Å; A73-R75 PolarHBondContact O-N 3.13Å; A73-M76 WeakPolarHBondContact O-CB 3.44Å; A73-M76 PolarHBondContact O-N 2.76Å; A73-M76 VanDerWaalsContact O-N 3.15Å; A73-Y77 PolarHBondContact O-N 3.01Å
74	S	96.1	Very high	93.4	Very high	72 Å²	72	69.9 Å²	69.9	50%	0.503	37%	0.373	S	S	.	.	H	α-helix	trans	-60.4	-39.8	175.1	-179.9	0	0	0	0	112.1	V70 N71 V72 Y77 S78	V70-S74 WeakPolarHBondContact O-CB 3.5Å; V70-S74 PolarHBondContact O-N 3.11Å; N71-S74 WeakPolarHBondContact O-CB 3.48Å; N71-S74 PolarHBondContact O-N 2.95Å; V72-S74 VanDerWaalsContact C-N 3.3Å; V72-S74 PolarHBondContact O-N 3.27Å; S74-Y77 WeakPolarHBondContact O-CB 3.24Å; S74-Y77 PolarHBondContact O-N 3.13Å; S74-S78 PolarHBondContact O-N 3.04Å; S74-S78 PolarHBondContact O-OG 3.03Å
75	R	96	Very high	93.5	Very high	127 Å²	127	68.8 Å²	68.8	48%	0.479	37%	0.367	S	S	.	.	H	α-helix	trans	-65.4	-39.6	173.2	-69	174.7	-168	113	-3.5	112.6	D68 N71 V72 A73 Y77 S78 T79	D68-R75 IonicContact OD1-NH1 2.7Å; N71-R75 WeakPolarHBondContact O-CG 3.49Å; N71-R75 PolarHBondContact O-N 3.36Å; V72-R75 WeakPolarHBondContact O-CB 3.43Å; V72-R75 PolarHBondContact O-N 3.15Å; V72-R75 VanDerWaalsContact O-N 3.13Å; A73-R75 VanDerWaalsContact C-N 3.32Å; A73-R75 PolarHBondContact O-N 3.13Å; R75-Y77 PolarHBondContact O-N 3.41Å; R75-S78 WeakPolarHBondContact CA-OG 3.48Å; R75-S78 PolarHBondContact O-N 2.99Å; R75-S78 PolarHBondContact O-OG 2.94Å; R75-S78 VanDerWaalsContact O-OG 3.14Å; R75-T79 WeakPolarHBondContact O-CB 3.29Å; R75-T79 PolarHBondContact O-N 3.01Å; R75-T79 PolarHBondContact O-OG1 3.4Å
76	M	95.8	Very high	93.6	Very high	33 Å²	33	68.1 Å²	68.1	16%	0.163	36%	0.362	C	S	.	.	H	α-helix	trans	-62.5	-34.8	174.2	-63.7	-55.9	91.7	0	0	111.4	V72 A73 G80 Q86 T88	V72-M76 WeakPolarHBondContact O-CG 3.45Å; V72-M76 PolarHBondContact O-N 3.1Å; A73-M76 WeakPolarHBondContact O-CB 3.44Å; A73-M76 PolarHBondContact O-N 2.76Å; A73-M76 VanDerWaalsContact O-N 3.15Å; M76-G80 WeakPolarHBondContact O-CA 3.46Å; M76-G80 PolarHBondContact O-N 3.11Å; M76-G80 VanDerWaalsContact O-N 3.11Å; M76-Q86 HydrophobicContact CB-CB 4.32Å; M76-Q86 HydrophobicContact CB-CG 4.16Å; M76-Q86 WeakPolarHBondContact O-CB 3.39Å; M76-Q86 PolarHBondContact O-OE1 3.34Å; M76-Q86 HydrophobicContact SD-CG 3.95Å; M76-T88 HydrophobicContact CG-CG2 3.69Å; M76-T88 HydrophobicContact SD-CG2 3.81Å
77	Y	95.8	Very high	93.8	Very high	116 Å²	116	64.9 Å²	64.9	46%	0.455	35%	0.353	S	S	.	.	H	α-helix	trans	-70.2	-47.6	173.4	166.7	-98.9	0	0	0	112.3	K43 A73 S74 R75 T79 G80	K43-Y77 HydrophobicContact CB-CD2 3.84Å; K43-Y77 HydrophobicContact CB-CE2 3.64Å; K43-Y77 WeakPolarHBondContact O-CD2 3.4Å; K43-Y77 WeakPolarHBondContact O-CE2 3.44Å; A73-Y77 PolarHBondContact O-N 3.01Å; S74-Y77 WeakPolarHBondContact O-CB 3.24Å; S74-Y77 PolarHBondContact O-N 3.13Å; R75-Y77 PolarHBondContact O-N 3.41Å; Y77-T79 VanDerWaalsContact C-N 3.33Å; Y77-T79 PolarHBondContact O-N 2.93Å; Y77-G80 PolarHBondContact O-N 3.23Å; Y77-G80 VanDerWaalsContact O-N 3.11Å
78	S	94.4	Very high	93.8	Very high	71 Å²	71	64.3 Å²	64.3	50%	0.497	34%	0.344	S	S	.	.	H	α-helix	trans	-66.4	-37.4	-174.6	68.7	0	0	0	0	112.1	S74 R75 G80	S74-S78 PolarHBondContact O-N 3.04Å; S74-S78 PolarHBondContact O-OG 3.03Å; R75-S78 WeakPolarHBondContact CA-OG 3.48Å; R75-S78 PolarHBondContact O-N 2.99Å; R75-S78 PolarHBondContact O-OG 2.94Å; R75-S78 VanDerWaalsContact O-OG 3.14Å; S78-G80 VanDerWaalsContact C-N 3.32Å
79	T	95.3	Very high	93.7	Very high	86 Å²	86	65.4 Å²	65.4	53%	0.528	35%	0.345	S	S	.	.	T	Hydrogen-bonded Turn	trans	-86.9	-2	174.8	61.1	0	0	0	0	113.9	R75 Y77 Q86	R75-T79 WeakPolarHBondContact O-CB 3.29Å; R75-T79 PolarHBondContact O-N 3.01Å; R75-T79 PolarHBondContact O-OG1 3.4Å; Y77-T79 VanDerWaalsContact C-N 3.33Å; Y77-T79 PolarHBondContact O-N 2.93Å; T79-Q86 VanDerWaalsContact C-OE1 3.23Å; T79-Q86 PolarHBondContact O-OE1 2.98Å; T79-Q86 PolarHBondContact OG1-NE2 2.69Å; T79-Q86 VanDerWaalsContact OG1-NE2 3.1Å
80	G	91.4	Very high	93.5	Very high	10 Å²	10	67.1 Å²	67.1	10%	0.103	36%	0.362	C	S	.	.	P	Polyproline II helix	trans	-64.5	150.5	-179.6	0	0	0	0	0	114.9	K43 M76 Y77 S78	K43-G80 VanDerWaalsContact CD-O 3.24Å; K43-G80 WeakPolarHBondContact CD-O 3.42Å; M76-G80 WeakPolarHBondContact O-CA 3.46Å; M76-G80 PolarHBondContact O-N 3.11Å; M76-G80 VanDerWaalsContact O-N 3.11Å; Y77-G80 PolarHBondContact O-N 3.23Å; Y77-G80 VanDerWaalsContact O-N 3.11Å; S78-G80 VanDerWaalsContact C-N 3.32Å
81	L	92.6	Very high	93.4	Very high	111 Å²	111	65.6 Å²	65.6	58%	0.581	35%	0.353	S	S	*	.	P	Polyproline II helix	trans	-87.6	147	167.3	-62.2	178.6	0	0	0	111	R84	L81-R84 HydrophobicContact CB-CB 4.47Å; L81-R84 HydrophobicContact CB-CG 4.47Å; L81-R84 PolarHBondContact O-N 3.45Å
82	K	92	Very high	92.9	Very high	125 Å²	125	67.1 Å²	67.1	54%	0.543	36%	0.355	S	S	.	.	T	Hydrogen-bonded Turn	trans	-58.7	140.4	175.3	-60.8	170.4	176.8	-162.6	0	111.1	E41 K43 R84	E41-K82 VanDerWaalsContact CD-CD 3.45Å; E41-K82 HydrophobicContact CG-CD 4.39Å; E41-K82 WeakPolarHBondContact OE1-CD 3.47Å; E41-K82 WeakPolarHBondContact OE1-CE 3.38Å; E41-K82 IonicContact OE1-NZ 3.32Å; E41-K82 PolarHBondContact OE1-NZ 3.15Å; E41-K82 VanDerWaalsContact OE2-CD 3.24Å; E41-K82 WeakPolarHBondContact OE2-CD 3.37Å; E41-K82 WeakPolarHBondContact OE2-CE 3.49Å; E41-K82 IonicContact OE2-NZ 2.89Å; E41-K82 PolarHBondContact OE2-NZ 2.96Å; K43-K82 HydrophobicContact CD-CG 4.21Å; K43-K82 HydrophobicContact CG-CB 4.49Å; K43-K82 HydrophobicContact CG-CG 4.26Å; K82-R84 PolarHBondContact O-N 2.86Å
83	G	92	Very high	92.4	Very high	43 Å²	43	72.4 Å²	72.4	44%	0.443	38%	0.376	S	S	.	.	T	Hydrogen-bonded Turn	trans	68.7	16.8	-179.2	0	0	0	0	0	114.1	L42	L42-G83 PolarHBondContact O-N 3.22Å
84	R	92.4	Very high	91.7	Very high	111 Å²	111	76.2 Å²	76.2	42%	0.419	39%	0.388	S	S	.	.			trans	-132.6	155.1	-176.9	-60.4	-167	-179.9	-173.3	-0.5	112.6	V44 L81 K82 T105	V44-R84 PolarHBondContact N-O 3.18Å; V44-R84 VanDerWaalsContact N-O 3.14Å; L81-R84 HydrophobicContact CB-CB 4.47Å; L81-R84 HydrophobicContact CB-CG 4.47Å; L81-R84 PolarHBondContact O-N 3.45Å; K82-R84 PolarHBondContact O-N 2.86Å; R84-T105 VanDerWaalsContact NH1-CG2 3.3Å
85	I	93.5	Very high	90	Very high	35 Å²	35	80.6 Å²	80.6	18%	0.179	40%	0.398	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-100.2	114.2	168.4	-51.9	173.3	0	0	0	107.5	L18 A21 L22 I25 V44 V87	L18-I85 HydrophobicContact CD1-CD1 3.91Å; L18-I85 HydrophobicContact CD1-CG2 3.86Å; A21-I85 HydrophobicContact CB-CD1 3.77Å; A21-I85 HydrophobicContact CB-CG1 4.49Å; L22-I85 HydrophobicContact CB-CD1 4.49Å; L22-I85 HydrophobicContact CD2-CD1 3.54Å; L22-I85 HydrophobicContact CG-CD1 3.68Å; I25-I85 HydrophobicContact CD1-CD1 4.13Å; I25-I85 HydrophobicContact CD1-CG1 3.57Å; V44-I85 HydrophobicContact CB-CB 4.35Å; V44-I85 HydrophobicContact CB-CG1 4.01Å; V44-I85 HydrophobicContact CB-CG2 4.21Å; V44-I85 HydrophobicContact CG1-CG1 4.43Å; V44-I85 HydrophobicContact CG1-CG2 4.05Å; V44-I85 HydrophobicContact CG2-CG1 4.43Å; V44-I85 CarbonylContact O-C 3.6Å; V44-I85 WeakPolarHBondContact O-CA 3.46Å; I85-V87 HydrophobicContact CG2-CG1 4.15Å
86	Q	94.4	Very high	88.3	Confident	58 Å²	58	75.8 Å²	75.8	27%	0.271	38%	0.382	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-90.8	127	171.7	-176.8	170.8	-25.2	0	0	109.7	V44 Y46 M76 T79	V44-Q86 PolarHBondContact O-N 3.42Å; Y46-Q86 PolarHBondContact N-O 3.34Å; M76-Q86 HydrophobicContact CB-CB 4.32Å; M76-Q86 HydrophobicContact CB-CG 4.16Å; M76-Q86 WeakPolarHBondContact O-CB 3.39Å; M76-Q86 PolarHBondContact O-OE1 3.34Å; M76-Q86 HydrophobicContact SD-CG 3.95Å; T79-Q86 VanDerWaalsContact C-OE1 3.23Å; T79-Q86 PolarHBondContact O-OE1 2.98Å; T79-Q86 PolarHBondContact OG1-NE2 2.69Å; T79-Q86 VanDerWaalsContact OG1-NE2 3.1Å
87	V	93.4	Very high	86.4	Confident	34 Å²	34	79.5 Å²	79.5	21%	0.206	41%	0.409	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-115.2	153.3	-178.6	-58.8	0	0	0	0	111.1	Y46 I85 V91	Y46-V87 HydrophobicContact CD1-CG1 4.2Å; Y46-V87 WeakPolarHBondContact O-CA 3.26Å; I85-V87 HydrophobicContact CG2-CG1 4.15Å; V87-V91 HydrophobicContact CB-CB 4.08Å; V87-V91 HydrophobicContact CB-CG1 4.04Å; V87-V91 HydrophobicContact CG1-CG1 4.17Å
88	T	92.2	Very high	84.3	Confident	17 Å²	17	81.1 Å²	81.1	10%	0.104	42%	0.424	C	S	.	.			trans	-75.6	161.3	170.6	62.3	0	0	0	0	112.1	Y46 N47 V72 M76 A90 V91 K92	Y46-T88 PolarHBondContact O-N 3.41Å; N47-T88 HydrophobicContact CB-CG2 3.99Å; N47-T88 WeakPolarHBondContact OD1-CB 3.45Å; N47-T88 WeakPolarHBondContact OD1-CG2 3.26Å; N47-T88 PolarHBondContact OD1-OG1 2.63Å; V72-T88 HydrophobicContact CG1-CG2 3.49Å; V72-T88 VanDerWaalsContact CG1-CG2 3.49Å; M76-T88 HydrophobicContact CG-CG2 3.69Å; M76-T88 HydrophobicContact SD-CG2 3.81Å; T88-A90 PolarHBondContact O-N 3.33Å; T88-V91 WeakPolarHBondContact O-CB 3.36Å; T88-V91 PolarHBondContact O-N 2.66Å; T88-V91 VanDerWaalsContact O-N 3.16Å; T88-V91 WeakPolarHBondContact OG1-CG2 3.48Å; T88-K92 PolarHBondContact O-N 3.38Å; T88-K92 VanDerWaalsContact O-N 3.16Å
89	E	90.8	Very high	82.2	Confident	130 Å²	130	78.5 Å²	78.5	61%	0.607	40%	0.404	S	S	*	.	H	α-helix	trans	-59.5	-34.1	175.4	-162.3	-161.7	-173.4	0	0	112.1	V91 K92 K93	E89-V91 VanDerWaalsContact C-N 3.34Å; E89-V91 PolarHBondContact O-N 3.34Å; E89-K92 PolarHBondContact O-N 3.14Å; E89-K93 VanDerWaalsContact CD-CE 3.4Å; E89-K93 HydrophobicContact CG-CD 4.38Å; E89-K93 WeakPolarHBondContact O-CG 3.32Å; E89-K93 PolarHBondContact O-N 2.82Å; E89-K93 WeakPolarHBondContact OE1-CE 3.33Å; E89-K93 IonicContact OE1-NZ 2.65Å; E89-K93 PolarHBondContact OE1-NZ 3.29Å; E89-K93 IonicContact OE2-NZ 3.25Å; E89-K93 PolarHBondContact OE2-NZ 2.89Å
90	A	89.4	Confident	80	Confident	59 Å²	59	78.6 Å²	78.6	49%	0.488	40%	0.401	S	S	.	.	H	α-helix	trans	-61.5	-41.5	176.8	0	0	0	0	0	112.2	T88 K93 K94	T88-A90 PolarHBondContact O-N 3.33Å; A90-K93 PolarHBondContact O-N 3.07Å; A90-K94 PolarHBondContact O-N 2.99Å; A90-K94 VanDerWaalsContact O-N 3.15Å
91	V	89.6	Confident	77.7	Confident	2 Å²	2	84.9 Å²	84.9	1%	0.012	43%	0.432	C	S	.	.	H	α-helix	trans	-63	-47.1	174.2	177.2	0	0	0	0	110	Y46 I48 V87 T88 E89 K93 K94	Y46-V91 HydrophobicContact CD1-CB 4.47Å; Y46-V91 HydrophobicContact CD1-CG1 3.85Å; Y46-V91 HydrophobicContact CD1-CG2 3.84Å; Y46-V91 HydrophobicContact CE1-CG1 3.74Å; Y46-V91 HydrophobicContact CE1-CG2 3.94Å; I48-V91 HydrophobicContact CB-CG2 4.25Å; I48-V91 HydrophobicContact CD1-CB 4.3Å; I48-V91 HydrophobicContact CD1-CG1 4.1Å; I48-V91 HydrophobicContact CD1-CG2 3.84Å; I48-V91 HydrophobicContact CG1-CG2 3.86Å; V87-V91 HydrophobicContact CB-CB 4.08Å; V87-V91 HydrophobicContact CB-CG1 4.04Å; V87-V91 HydrophobicContact CG1-CG1 4.17Å; T88-V91 WeakPolarHBondContact O-CB 3.36Å; T88-V91 PolarHBondContact O-N 2.66Å; T88-V91 VanDerWaalsContact O-N 3.16Å; T88-V91 WeakPolarHBondContact OG1-CG2 3.48Å; E89-V91 VanDerWaalsContact C-N 3.34Å; E89-V91 PolarHBondContact O-N 3.34Å; V91-K93 VanDerWaalsContact C-N 3.28Å; V91-K93 PolarHBondContact O-N 3.25Å; V91-K94 WeakPolarHBondContact O-CB 3.04Å; V91-K94 PolarHBondContact O-N 3.38Å; V91-K94 VanDerWaalsContact O-N 3.12Å
92	K	85.4	Confident	75.3	Confident	116 Å²	116	85.3 Å²	85.3	50%	0.504	43%	0.427	S	S	.	.	H	α-helix	trans	-59.4	-37.5	178.7	-174.7	178.6	-179.2	178.7	0	112.7	T88 E89 I103	T88-K92 PolarHBondContact O-N 3.38Å; T88-K92 VanDerWaalsContact O-N 3.16Å; E89-K92 PolarHBondContact O-N 3.14Å; K92-I103 HydrophobicContact CD-CG2 4.21Å; K92-I103 HydrophobicContact CG-CG2 4.24Å
93	K	84.6	Confident	72.9	Confident	141 Å²	141	81.9 Å²	81.9	61%	0.613	41%	0.414	S	S	*	.	H	α-helix	trans	-71.5	-29.6	177.6	-75.8	173.3	179	162.6	0	112.9	E89 A90 V91 K95	E89-K93 VanDerWaalsContact CD-CE 3.4Å; E89-K93 HydrophobicContact CG-CD 4.38Å; E89-K93 WeakPolarHBondContact O-CG 3.32Å; E89-K93 PolarHBondContact O-N 2.82Å; E89-K93 WeakPolarHBondContact OE1-CE 3.33Å; E89-K93 IonicContact OE1-NZ 2.65Å; E89-K93 PolarHBondContact OE1-NZ 3.29Å; E89-K93 IonicContact OE2-NZ 3.25Å; E89-K93 PolarHBondContact OE2-NZ 2.89Å; A90-K93 PolarHBondContact O-N 3.07Å; V91-K93 VanDerWaalsContact C-N 3.28Å; V91-K93 PolarHBondContact O-N 3.25Å; K93-K95 PolarHBondContact O-N 2.94Å
94	K	79.3	Confident	70.3	Confident	104 Å²	104	88.9 Å²	88.9	45%	0.452	43%	0.428	S	S	.	.	S	Bend	trans	-70.4	69.8	168	-102.7	178.4	174.3	178.1	0	108.7	W15 I48 A90 V91 N96	W15-K94 WeakPolarHBondContact CH2-O 3.25Å; W15-K94 HydrophobicContact CZ2-CB 4.37Å; W15-K94 WeakPolarHBondContact CZ2-O 3.31Å; I48-K94 HydrophobicContact CD1-CD 4.19Å; A90-K94 PolarHBondContact O-N 2.99Å; A90-K94 VanDerWaalsContact O-N 3.15Å; V91-K94 WeakPolarHBondContact O-CB 3.04Å; V91-K94 PolarHBondContact O-N 3.38Å; V91-K94 VanDerWaalsContact O-N 3.12Å; K94-N96 PolarHBondContact O-N 2.82Å; K94-N96 VanDerWaalsContact O-N 3.09Å
95	K	59.8	Low	67.6	Low	163 Å²	163	87.9 Å²	87.9	71%	0.709	43%	0.434	S	S	*	.			trans	-61.5	114.3	177.6	-101.5	-168.1	168.3	-161.5	0	109.9	K93	K93-K95 PolarHBondContact O-N 2.94Å
96	N	59.6	Low	64.5	Low	27 Å²	27	91.4 Å²	91.4	14%	0.144	46%	0.461	C	S	.	.			trans	-97.8	126	153.8	-175.3	-19.3	0	0	0	107.3	W15 K94 L98 M99	W15-N96 HydrophobicContact CD2-CB 3.91Å; W15-N96 HydrophobicContact CE3-CB 4.41Å; W15-N96 HydrophobicContact CG-CB 4.48Å; W15-N96 HydrophobicContact CH2-CB 4Å; W15-N96 HydrophobicContact CZ2-CB 3.46Å; W15-N96 VanDerWaalsContact CZ2-CB 3.46Å; W15-N96 HydrophobicContact CZ3-CB 4.45Å; W15-N96 PolarHBondContact NE1-ND2 2.94Å; K94-N96 PolarHBondContact O-N 2.82Å; K94-N96 VanDerWaalsContact O-N 3.09Å; N96-L98 PolarHBondContact O-N 3.45Å; N96-L98 PolarHBondContact OD1-N 2.89Å; N96-M99 PolarHBondContact O-N 2.88Å
97	P	56	Low	61.4	Low	111 Å²	111	96 Å²	96	72%	0.721	49%	0.487	S	S	*	.	G	3₁₀ helix	trans	-55.8	-15.1	179	19.4	-31.4	0	0	0	114.5	M99	P97-M99 VanDerWaalsContact C-N 3.33Å
98	L	51.2	Low	58.3	Low	150 Å²	150	101.4 Å²	101.4	79%	0.785	51%	0.514	S	S	*	.	G	3₁₀ helix	trans	-76.9	-12.9	175.6	-62.8	173.2	0	0	0	114.5	N96	N96-L98 PolarHBondContact O-N 3.45Å; N96-L98 PolarHBondContact OD1-N 2.89Å
99	M	50.9	Low	55.3	Low	16 Å²	16	110 Å²	110	8%	0.079	55%	0.545	C	S	.	.	G	3₁₀ helix	trans	-100.1	0.9	-169.4	-80.3	-95.7	159.4	0	0	115.2	W15 L18 N96 P97 L101 Y102	W15-M99 HydrophobicContact CE3-CE 3.71Å; W15-M99 HydrophobicContact CE3-CG 3.85Å; W15-M99 HydrophobicContact CE3-SD 4.07Å; W15-M99 HydrophobicContact CH2-CG 4.46Å; W15-M99 HydrophobicContact CZ3-CE 4.18Å; W15-M99 HydrophobicContact CZ3-CG 3.68Å; W15-M99 HydrophobicContact CZ3-SD 3.92Å; L18-M99 HydrophobicContact CB-CE 3.96Å; L18-M99 HydrophobicContact CD2-CE 3.38Å; L18-M99 HydrophobicContact CD2-SD 3.32Å; L18-M99 WeakPolarHBondContact CD2-SD 3.39Å; L18-M99 HydrophobicContact CG-CE 3.62Å; L18-M99 HydrophobicContact CG-SD 4.08Å; N96-M99 PolarHBondContact O-N 2.88Å; P97-M99 VanDerWaalsContact C-N 3.33Å; M99-L101 PolarHBondContact O-N 2.97Å; M99-Y102 PolarHBondContact O-N 2.82Å
100	D	48.5	Very low	52.2	Low	87 Å²	87	113.9 Å²	113.9	47%	0.465	56%	0.561	S	S	.	*	T	Hydrogen-bonded Turn	trans	-61.8	-9.8	-173.6	-87	-17.8	0	0	0	113.6	Y104	D100-Y104 WeakPolarHBondContact O-CD2 3.27Å; D100-Y104 WeakPolarHBondContact O-CE2 3.17Å
101	L	44.4	Very low	49.1	Very low	143 Å²	143	119.1 Å²	119.1	75%	0.749	57%	0.573	S	S	*	*	T	Hydrogen-bonded Turn	trans	-90.1	-21.9	-177.6	-157.2	64.9	0	0	0	115.6	M99	M99-L101 PolarHBondContact O-N 2.97Å
102	Y	42	Very low	46.1	Very low	119 Å²	119	128.5 Å²	128.5	47%	0.467	61%	0.614	S	S	.	*	T	Hydrogen-bonded Turn	trans	-107.6	-9.1	-168	-73.4	-83.1	0	0	0	115.6	L22 M99	L22-Y102 HydrophobicContact CD1-CD1 4.36Å; L22-Y102 HydrophobicContact CD1-CD2 3.98Å; L22-Y102 HydrophobicContact CD1-CE1 4.45Å; L22-Y102 HydrophobicContact CD1-CE2 4.09Å; L22-Y102 HydrophobicContact CD1-CG 4.12Å; L22-Y102 HydrophobicContact CD2-CD1 3.66Å; L22-Y102 HydrophobicContact CD2-CE1 3.88Å; L22-Y102 HydrophobicContact CD2-CG 4.12Å; M99-Y102 PolarHBondContact O-N 2.82Å
103	I	41.4	Very low	43.6	Very low	54 Å²	54	131.5 Å²	131.5	28%	0.277	66%	0.66	S	S	.	*			trans	-106.2	35.8	-173.1	-45.8	175.6	0	0	0	111.9	K92	K92-I103 HydrophobicContact CD-CG2 4.21Å; K92-I103 HydrophobicContact CG-CG2 4.24Å
104	Y	38.2	Very low	41.5	Very low	190 Å²	190	131 Å²	131	75%	0.745	66%	0.662	S	S	*	*			trans	-98.6	2.2	175.9	-82.8	-71.4	0	0	0	115.3	D100	D100-Y104 WeakPolarHBondContact O-CD2 3.27Å; D100-Y104 WeakPolarHBondContact O-CE2 3.17Å
105	T	35.4	Very low	39.5	Very low	89 Å²	89	132.4 Å²	132.4	55%	0.546	67%	0.673	S	S	.	*			trans	-116.9	63	-178.7	13	0	0	0	0	112.3	R84	R84-T105 VanDerWaalsContact NH1-CG2 3.3Å
106	C	28.3	Very low	38.4	Very low	109 Å²	109	130.7 Å²	130.7	74%	0.736	67%	0.672	S	S	*	*			trans	-140.3	59.9	161.9	-161.4	0	0	0	0	109.5
107	L	28.5	Very low	37.2	Very low	156 Å²	156	136.8 Å²	136.8	82%	0.817	70%	0.703	S	S	*	*			trans	-141.3	129.4	162.3	-81.1	171.7	0	0	0	107.2
108	L	28.7	Very low	36	Very low	146 Å²	146	138.4 Å²	138.4	76%	0.764	70%	0.701	S	S	*	*			trans	75	109.8	178	-56.2	137.4	0	0	0	112.8
109	Y	29.6	Very low	35	Very low	197 Å²	197	137.7 Å²	137.7	77%	0.773	70%	0.696	S	S	*	*			cis	-150.4	125.8	46	-86.7	-96.7	0	0	0	112.4	F111	Y109-F111 HydrophobicContact CD1-CB 4.15Å
110	F	26.2	Very low	33.8	Very low	213 Å²	213	146.4 Å²	146.4	93%	0.934	74%	0.74	S	S	*	*			trans	-78.3	105.8	139.2	-129.3	-96.2	0	0	0	104.8
111	F	24	Very low	32.7	Very low	169 Å²	169	150.9 Å²	150.9	74%	0.741	76%	0.761	S	S	*	*			trans	-166.2	112.4	157.8	-122.3	-88.5	0	0	0	109.4	Y109	Y109-F111 HydrophobicContact CD1-CB 4.15Å
112	F	25.9	Very low	31.7	Very low	199 Å²	199	151.6 Å²	151.6	87%	0.873	76%	0.762	S	S	*	*			trans	29.4	107.5	158.7	-85.2	-95.3	0	0	0	119.3
113	A	32.6	Very low	30.8	Very low	178 Å²	178	154.5 Å²	154.5	100%	1.471	79%	0.789	S	S	*	*				-156.2	0	121.6	0	0	0	0	0	108.9

Retrieved 113 of 113 residues in 63.8 ms (Link to these results)

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