A0A5K4F989_SCHMA Loading...

BPTI/Kunitz inhibitor domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F989, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 83 aa.

						>A0A5K4F989_SCHMA|A0A5K4F989
MEVKLLFVLVLFVVCHHVLCASIRKHCRQPLQIGKGNSNLTRFYYDKSKNQCFQFFYKGRKGNQNNFRTKVACERYCVVKKRN
					

Structure Viewer

Loading PAE data...

(Predicted Aligned Error values between residue pairs)

Download Structure 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	69.6	Low	85.4	Confident	202 Å²	202	121 Å²	121	100%	0.995	61%	0.614	S	S	*	*				0	-44.3	0	-74.9	160.5	50.4	0	0	111.1	V3 K4 L5	M1-V3 PolarHBondContact O-N 3.17Å; M1-K4 PolarHBondContact O-N 3.25Å; M1-K4 VanDerWaalsContact O-N 3.17Å; M1-L5 PolarHBondContact O-N 3.28Å
2	E	81.9	Confident	85.5	Confident	150 Å²	150	122.9 Å²	122.9	70%	0.701	62%	0.615	S	S	*	*	H	α-helix	trans	-44.9	-52.4	178	-56.5	-49.2	130.6	0	0	115.4	K4 L5 L6	E2-K4 PolarHBondContact O-N 3.04Å; E2-L5 PolarHBondContact O-N 3.23Å; E2-L6 PolarHBondContact O-N 3.36Å
3	V	85.2	Confident	85.5	Confident	100 Å²	100	120.4 Å²	120.4	61%	0.606	61%	0.61	S	S	*	*	H	α-helix	trans	-63	-40.6	-176.2	-179.6	0	0	0	0	112	M1 L5 L6 F7	M1-V3 PolarHBondContact O-N 3.17Å; V3-L5 PolarHBondContact O-N 3.47Å; V3-L6 PolarHBondContact O-N 2.89Å; V3-F7 HydrophobicContact CG1-CD2 3.69Å; V3-F7 HydrophobicContact CG1-CE2 3.44Å; V3-F7 VanDerWaalsContact CG1-CE2 3.44Å; V3-F7 WeakPolarHBondContact O-CD2 3.5Å; V3-F7 PolarHBondContact O-N 3.2Å
4	K	84.6	Confident	85.4	Confident	172 Å²	172	117.6 Å²	117.6	75%	0.748	60%	0.602	S	S	*	*	H	α-helix	trans	-64.8	-40.6	178.4	-70.1	-173.6	178.2	-177.6	0	111.4	M1 E2 F7 V8	M1-K4 PolarHBondContact O-N 3.25Å; M1-K4 VanDerWaalsContact O-N 3.17Å; E2-K4 PolarHBondContact O-N 3.04Å; K4-F7 PolarHBondContact O-N 3.07Å; K4-V8 WeakPolarHBondContact O-CG2 3.14Å; K4-V8 PolarHBondContact O-N 3.42Å; K4-V8 VanDerWaalsContact O-N 3.07Å
5	L	85.8	Confident	84.9	Confident	100 Å²	100	114.1 Å²	114.1	52%	0.524	59%	0.591	S	S	.	*	H	α-helix	trans	-65.2	-43.1	177.8	-178	60.1	0	0	0	111.3	M1 E2 V3 F7 V8 L9	M1-L5 PolarHBondContact O-N 3.28Å; E2-L5 PolarHBondContact O-N 3.23Å; V3-L5 PolarHBondContact O-N 3.47Å; L5-F7 PolarHBondContact O-N 3.49Å; L5-V8 PolarHBondContact O-N 3.05Å; L5-L9 HydrophobicContact CD1-CG 4.45Å; L5-L9 HydrophobicContact CG-CD1 4.29Å; L5-L9 WeakPolarHBondContact O-CG 3.34Å; L5-L9 PolarHBondContact O-N 3.39Å
6	L	88.1	Confident	84.6	Confident	113 Å²	113	115.3 Å²	115.3	59%	0.592	59%	0.593	S	S	*	*	H	α-helix	trans	-60.7	-44	175.9	-174.6	63.8	0	0	0	111.9	E2 V3 V8 L9 V10	E2-L6 PolarHBondContact O-N 3.36Å; V3-L6 PolarHBondContact O-N 2.89Å; L6-V8 VanDerWaalsContact C-N 3.33Å; L6-V8 PolarHBondContact O-N 3.22Å; L6-L9 PolarHBondContact O-N 3.48Å; L6-V10 HydrophobicContact CD1-CG2 4.45Å; L6-V10 WeakPolarHBondContact O-CB 3.5Å; L6-V10 VanDerWaalsContact O-CG2 3.28Å; L6-V10 WeakPolarHBondContact O-CG2 3.39Å; L6-V10 PolarHBondContact O-N 2.9Å
7	F	88.5	Confident	84	Confident	137 Å²	137	116.9 Å²	116.9	60%	0.601	60%	0.596	S	S	*	*	H	α-helix	trans	-58.9	-43.3	174.4	-84.9	-68.6	0	0	0	112.1	V3 K4 L5 V10 L11	V3-F7 HydrophobicContact CG1-CD2 3.69Å; V3-F7 HydrophobicContact CG1-CE2 3.44Å; V3-F7 VanDerWaalsContact CG1-CE2 3.44Å; V3-F7 WeakPolarHBondContact O-CD2 3.5Å; V3-F7 PolarHBondContact O-N 3.2Å; K4-F7 PolarHBondContact O-N 3.07Å; L5-F7 PolarHBondContact O-N 3.49Å; F7-V10 PolarHBondContact O-N 3.29Å; F7-L11 WeakPolarHBondContact O-CB 3.37Å; F7-L11 VanDerWaalsContact O-CG 3.26Å; F7-L11 WeakPolarHBondContact O-CG 3.25Å; F7-L11 PolarHBondContact O-N 2.89Å
8	V	90.2	Very high	83.5	Confident	67 Å²	67	115.7 Å²	115.7	41%	0.406	60%	0.596	S	S	.	*	H	α-helix	trans	-63.1	-46.2	176.6	172	0	0	0	0	111.1	K4 L5 L6 V10 L11 F12	K4-V8 WeakPolarHBondContact O-CG2 3.14Å; K4-V8 PolarHBondContact O-N 3.42Å; K4-V8 VanDerWaalsContact O-N 3.07Å; L5-V8 PolarHBondContact O-N 3.05Å; L6-V8 VanDerWaalsContact C-N 3.33Å; L6-V8 PolarHBondContact O-N 3.22Å; V8-V10 PolarHBondContact O-N 2.91Å; V8-L11 WeakPolarHBondContact O-CB 3.28Å; V8-L11 PolarHBondContact O-N 3.31Å; V8-F12 HydrophobicContact CG1-CD2 3.65Å; V8-F12 HydrophobicContact CG1-CE2 3.56Å; V8-F12 VanDerWaalsContact O-CD2 3.26Å; V8-F12 WeakPolarHBondContact O-CD2 3.49Å; V8-F12 PolarHBondContact O-N 2.97Å
9	L	89.4	Confident	82.7	Confident	94 Å²	94	116.7 Å²	116.7	49%	0.492	60%	0.601	S	S	.	*	H	α-helix	trans	-60.9	-43.8	177.4	-70.1	174.7	0	0	0	112.3	L5 L6 L11 F12 V13	L5-L9 HydrophobicContact CD1-CG 4.45Å; L5-L9 HydrophobicContact CG-CD1 4.29Å; L5-L9 WeakPolarHBondContact O-CG 3.34Å; L5-L9 PolarHBondContact O-N 3.39Å; L6-L9 PolarHBondContact O-N 3.48Å; L9-L11 VanDerWaalsContact C-N 3.34Å; L9-L11 PolarHBondContact O-N 3.45Å; L9-F12 PolarHBondContact O-N 3.47Å; L9-V13 WeakPolarHBondContact O-CG2 3.26Å; L9-V13 PolarHBondContact O-N 3.45Å
10	V	90.1	Very high	82	Confident	77 Å²	77	115 Å²	115	47%	0.467	60%	0.599	S	S	.	*	H	α-helix	trans	-61.2	-43.9	175.7	171.7	0	0	0	0	110.5	L6 F7 V8 F12 V13 V14	L6-V10 HydrophobicContact CD1-CG2 4.45Å; L6-V10 WeakPolarHBondContact O-CB 3.5Å; L6-V10 VanDerWaalsContact O-CG2 3.28Å; L6-V10 WeakPolarHBondContact O-CG2 3.39Å; L6-V10 PolarHBondContact O-N 2.9Å; F7-V10 PolarHBondContact O-N 3.29Å; V8-V10 PolarHBondContact O-N 2.91Å; V10-F12 VanDerWaalsContact C-N 3.35Å; V10-F12 PolarHBondContact O-N 3.43Å; V10-V13 PolarHBondContact O-N 2.91Å; V10-V14 HydrophobicContact CG1-CG2 4.24Å; V10-V14 WeakPolarHBondContact O-CB 3.08Å; V10-V14 VanDerWaalsContact O-CG2 3.25Å; V10-V14 WeakPolarHBondContact O-CG2 3.34Å; V10-V14 PolarHBondContact O-N 3.23Å
11	L	86.4	Confident	81.3	Confident	119 Å²	119	112 Å²	112	62%	0.623	59%	0.591	S	S	*	*	H	α-helix	trans	-61.3	-41.3	175.3	-71.5	171.8	0	0	0	112.2	F7 V8 L9 C15	F7-L11 WeakPolarHBondContact O-CB 3.37Å; F7-L11 VanDerWaalsContact O-CG 3.26Å; F7-L11 WeakPolarHBondContact O-CG 3.25Å; F7-L11 PolarHBondContact O-N 2.89Å; V8-L11 WeakPolarHBondContact O-CB 3.28Å; V8-L11 PolarHBondContact O-N 3.31Å; L9-L11 VanDerWaalsContact C-N 3.34Å; L9-L11 PolarHBondContact O-N 3.45Å; L11-C15 WeakPolarHBondContact O-CB 3.26Å; L11-C15 PolarHBondContact O-N 2.87Å
12	F	86.4	Confident	81.2	Confident	144 Å²	144	105.2 Å²	105.2	63%	0.632	56%	0.564	S	S	*	*	H	α-helix	trans	-62.8	-46.1	174.8	-89.6	-76.5	0	0	0	112.3	V8 L9 V10 C15 H16	V8-F12 HydrophobicContact CG1-CD2 3.65Å; V8-F12 HydrophobicContact CG1-CE2 3.56Å; V8-F12 VanDerWaalsContact O-CD2 3.26Å; V8-F12 WeakPolarHBondContact O-CD2 3.49Å; V8-F12 PolarHBondContact O-N 2.97Å; L9-F12 PolarHBondContact O-N 3.47Å; V10-F12 VanDerWaalsContact C-N 3.35Å; V10-F12 PolarHBondContact O-N 3.43Å; F12-C15 PolarHBondContact O-N 2.85Å; F12-H16 WeakPolarHBondContact O-CB 3.41Å; F12-H16 PolarHBondContact O-N 3.31Å
13	V	85.6	Confident	80.5	Confident	90 Å²	90	104.2 Å²	104.2	55%	0.545	56%	0.562	S	S	.	*	H	α-helix	trans	-64.1	-45.5	179	172.2	0	0	0	0	111	L9 V10 H16 H17	L9-V13 WeakPolarHBondContact O-CG2 3.26Å; L9-V13 PolarHBondContact O-N 3.45Å; V10-V13 PolarHBondContact O-N 2.91Å; V13-H16 PolarHBondContact O-N 2.83Å; V13-H17 WeakPolarHBondContact O-CB 2.88Å; V13-H17 PolarHBondContact O-N 3.39Å
14	V	84	Confident	80.4	Confident	81 Å²	81	105 Å²	105	49%	0.491	55%	0.554	S	S	.	*	H	α-helix	trans	-62.3	-45.5	176.5	172.4	0	0	0	0	110.6	V10 H16 H17 V18	V10-V14 HydrophobicContact CG1-CG2 4.24Å; V10-V14 WeakPolarHBondContact O-CB 3.08Å; V10-V14 VanDerWaalsContact O-CG2 3.25Å; V10-V14 WeakPolarHBondContact O-CG2 3.34Å; V10-V14 PolarHBondContact O-N 3.23Å; V14-H16 PolarHBondContact O-N 2.98Å; V14-H17 PolarHBondContact O-N 3.39Å; V14-V18 HydrophobicContact CG1-CG2 4.3Å; V14-V18 WeakPolarHBondContact O-CB 3.17Å; V14-V18 VanDerWaalsContact O-CG2 3.26Å; V14-V18 WeakPolarHBondContact O-CG2 3.5Å; V14-V18 PolarHBondContact O-N 3.1Å
15	C	78.1	Confident	80.6	Confident	65 Å²	65	102.1 Å²	102.1	44%	0.439	54%	0.541	S	S	.	.	H	α-helix	trans	-57.9	-48	175.4	-174.8	0	0	0	0	111	L11 F12 L19	L11-C15 WeakPolarHBondContact O-CB 3.26Å; L11-C15 PolarHBondContact O-N 2.87Å; F12-C15 PolarHBondContact O-N 2.85Å; C15-L19 VanDerWaalsContact O-CB 3.22Å; C15-L19 WeakPolarHBondContact O-CB 3.26Å; C15-L19 WeakPolarHBondContact O-CG 3.42Å; C15-L19 PolarHBondContact O-N 3.47Å; C15-L19 WeakPolarHBondContact SG-CD1 3.46Å
16	H	79.3	Confident	81	Confident	134 Å²	134	100.5 Å²	100.5	62%	0.62	53%	0.531	S	S	*	.	H	α-helix	trans	-65.3	-43.4	179.7	-161.3	-89	0	0	0	112	F12 V13 V14 C20	F12-H16 WeakPolarHBondContact O-CB 3.41Å; F12-H16 PolarHBondContact O-N 3.31Å; V13-H16 PolarHBondContact O-N 2.83Å; V14-H16 PolarHBondContact O-N 2.98Å; H16-C20 WeakPolarHBondContact O-CA 3.44Å; H16-C20 WeakPolarHBondContact O-CB 3.44Å; H16-C20 PolarHBondContact O-N 2.81Å
17	H	75.6	Confident	81.3	Confident	142 Å²	142	95.4 Å²	95.4	66%	0.657	50%	0.504	S	S	*	.	H	α-helix	trans	-64.6	-45	178.5	-114.8	-76.4	0	0	0	112.6	V13 V14 A21	V13-H17 WeakPolarHBondContact O-CB 2.88Å; V13-H17 PolarHBondContact O-N 3.39Å; V14-H17 PolarHBondContact O-N 3.39Å; H17-A21 WeakPolarHBondContact O-CB 3.22Å; H17-A21 PolarHBondContact O-N 2.96Å; H17-A21 VanDerWaalsContact O-N 3.1Å
18	V	75	Confident	81.6	Confident	96 Å²	96	97.7 Å²	97.7	58%	0.582	51%	0.509	S	S	*	.	H	α-helix	trans	-69.6	-40.8	-178.5	175.7	0	0	0	0	111.1	V14	V14-V18 HydrophobicContact CG1-CG2 4.3Å; V14-V18 WeakPolarHBondContact O-CB 3.17Å; V14-V18 VanDerWaalsContact O-CG2 3.26Å; V14-V18 WeakPolarHBondContact O-CG2 3.5Å; V14-V18 PolarHBondContact O-N 3.1Å
19	L	68.4	Low	81.9	Confident	135 Å²	135	97.3 Å²	97.3	71%	0.707	50%	0.503	S	S	*	.	H	α-helix	trans	-73.9	-34.4	177.1	-65.1	177.3	0	0	0	112.5	C15 A21	C15-L19 VanDerWaalsContact O-CB 3.22Å; C15-L19 WeakPolarHBondContact O-CB 3.26Å; C15-L19 WeakPolarHBondContact O-CG 3.42Å; C15-L19 PolarHBondContact O-N 3.47Å; C15-L19 WeakPolarHBondContact SG-CD1 3.46Å; L19-A21 VanDerWaalsContact C-N 3.32Å; L19-A21 PolarHBondContact O-N 3.5Å
20	C	68.5	Low	82.3	Confident	81 Å²	81	97.3 Å²	97.3	55%	0.547	51%	0.509	S	S	.	.	H	α-helix	trans	-74.3	-20.8	178.1	-171.9	0	0	0	0	112.9	H16 S22	H16-C20 WeakPolarHBondContact O-CA 3.44Å; H16-C20 WeakPolarHBondContact O-CB 3.44Å; H16-C20 PolarHBondContact O-N 2.81Å; C20-S22 PolarHBondContact O-N 2.82Å
21	A	66.4	Low	82.6	Confident	53 Å²	53	97 Å²	97	44%	0.438	50%	0.504	S	S	.	.	S	Bend	trans	-59.7	104.5	-177.1	0	0	0	0	0	112.6	H17 L19 K25	H17-A21 WeakPolarHBondContact O-CB 3.22Å; H17-A21 PolarHBondContact O-N 2.96Å; H17-A21 VanDerWaalsContact O-N 3.1Å; L19-A21 VanDerWaalsContact C-N 3.32Å; L19-A21 PolarHBondContact O-N 3.5Å; A21-K25 WeakPolarHBondContact O-CE 3.46Å; A21-K25 PolarHBondContact O-NZ 3.32Å
22	S	67.6	Low	83.2	Confident	60 Å²	60	95.1 Å²	95.1	42%	0.42	49%	0.492	S	S	.	.			trans	67.6	98.7	170.6	-157.3	0	0	0	0	118	C20 R24 K25	C20-S22 PolarHBondContact O-N 2.82Å; S22-R24 PolarHBondContact O-N 2.86Å; S22-K25 WeakPolarHBondContact O-CG 3.35Å; S22-K25 PolarHBondContact O-N 3.24Å
23	I	68.2	Low	83.7	Confident	128 Å²	128	92.3 Å²	92.3	66%	0.656	48%	0.483	S	S	*	.	G	3₁₀ helix	trans	-54.2	-33.5	167.3	-62.6	168.5	0	0	0	111.1	K25 Y76	I23-K25 PolarHBondContact O-N 3.17Å; I23-K25 VanDerWaalsContact O-N 3.07Å; I23-Y76 HydrophobicContact CG2-CE2 3.95Å; I23-Y76 PolarHBondContact O-OH 2.91Å
24	R	81.3	Confident	84.3	Confident	116 Å²	116	89.1 Å²	89.1	44%	0.438	47%	0.468	S	S	.	.	G	3₁₀ helix	trans	-79.9	15.5	-175.8	-62.1	-172.6	-176	143.9	1.1	115.5	S22 H26 C27	S22-R24 PolarHBondContact O-N 2.86Å; R24-H26 PolarHBondContact O-N 3.21Å; R24-C27 WeakPolarHBondContact O-CB 3.02Å; R24-C27 PolarHBondContact O-N 3.2Å
25	K	90	Very high	84.9	Confident	112 Å²	112	91.7 Å²	91.7	49%	0.487	47%	0.473	S	S	.	.	G	3₁₀ helix	trans	-54.5	-36.3	174	-82.2	169.2	173	163.9	0	112.5	A21 S22 I23 C27 R28	A21-K25 WeakPolarHBondContact O-CE 3.46Å; A21-K25 PolarHBondContact O-NZ 3.32Å; S22-K25 WeakPolarHBondContact O-CG 3.35Å; S22-K25 PolarHBondContact O-N 3.24Å; I23-K25 PolarHBondContact O-N 3.17Å; I23-K25 VanDerWaalsContact O-N 3.07Å; K25-C27 VanDerWaalsContact C-N 3.31Å; K25-C27 PolarHBondContact O-N 3.37Å; K25-R28 PolarHBondContact O-N 3.07Å; K25-R28 VanDerWaalsContact O-N 3.17Å
26	H	93.9	Very high	85.8	Confident	66 Å²	66	89.7 Å²	89.7	31%	0.306	46%	0.463	S	S	.	.	G	3₁₀ helix	trans	-59.9	-42.5	-179	-59.2	43.5	0	0	0	111.2	R24 R28 Q29 Q64 N65 Y76	R24-H26 PolarHBondContact O-N 3.21Å; H26-R28 PolarHBondContact O-N 3.25Å; H26-R28 VanDerWaalsContact O-N 3.14Å; H26-Q29 WeakPolarHBondContact O-CB 2.97Å; H26-Q29 PolarHBondContact O-N 2.79Å; H26-Q64 HydrophobicContact CB-CB 4.12Å; H26-Q64 WeakPolarHBondContact CD2-CB 3.46Å; H26-N65 WeakPolarHBondContact O-CB 3.1Å; H26-Y76 HydrophobicContact CB-CE1 3.86Å; H26-Y76 PolarHBondContact ND1-OH 3.35Å
27	C	95.4	Very high	86.7	Confident	6 Å²	6	91.3 Å²	91.3	4%	0.041	48%	0.476	C	S	.	.	G	3₁₀ helix	trans	-66.1	-16.7	-178.6	-50.3	0	0	0	0	114	R24 K25 Y45 Y76 C77	R24-C27 WeakPolarHBondContact O-CB 3.02Å; R24-C27 PolarHBondContact O-N 3.2Å; K25-C27 VanDerWaalsContact C-N 3.31Å; K25-C27 PolarHBondContact O-N 3.37Å; C27-Y45 HydrophobicContact CB-CD1 3.71Å; C27-Y45 HydrophobicContact CB-CE1 4.13Å; C27-Y45 HydrophobicContact CB-CG 4.39Å; C27-Y45 VanDerWaalsContact O-CD1 3.27Å; C27-Y45 WeakPolarHBondContact O-CD1 3.28Å; C27-Y76 VanDerWaalsContact SG-CD1 3.52Å; C27-C77 VanDerWaalsContact CA-SG 3.55Å; C27-C77 HydrophobicContact CB-CB 3.68Å; C27-C77 WeakPolarHBondContact CB-SG 3.33Å; C27-C77 WeakPolarHBondContact SG-CA 3.27Å; C27-C77 WeakPolarHBondContact SG-CB 2.99Å; C27-C77 CovalentContact SG-SG 2.03Å; C27-C77 PolarHBondContact SG-SG 2.86Å
28	R	94.1	Very high	87.7	Confident	185 Å²	185	87.1 Å²	87.1	70%	0.698	46%	0.463	S	S	*	.	G	3₁₀ helix	trans	-95.9	-7.5	-179.2	-60.9	-176	-174.5	-175.2	0.6	112.7	K25 H26	K25-R28 PolarHBondContact O-N 3.07Å; K25-R28 VanDerWaalsContact O-N 3.17Å; H26-R28 PolarHBondContact O-N 3.25Å; H26-R28 VanDerWaalsContact O-N 3.14Å
29	Q	96.5	Very high	88.7	Confident	59 Å²	59	87.6 Å²	87.6	28%	0.276	46%	0.462	S	S	.	.	S	Bend	trans	-73.8	148.1	177.9	-65.2	177.8	-31.1	0	0	110.8	H26 N65	H26-Q29 WeakPolarHBondContact O-CB 2.97Å; H26-Q29 PolarHBondContact O-N 2.79Å; Q29-N65 HydrophobicContact CB-CB 4.15Å; Q29-N65 PolarHBondContact O-ND2 2.03Å
30	P	96.6	Very high	90.2	Very high	95 Å²	95	84.4 Å²	84.4	62%	0.617	45%	0.445	S	S	*	.	P	Polyproline II helix	trans	-64.9	161.8	177.4	28.8	-35.7	0	0	0	111.5	Q32 N63	P30-Q32 PolarHBondContact O-N 3.18Å; P30-N63 PolarHBondContact O-ND2 3.19Å
31	L	97.5	Very high	91.6	Very high	71 Å²	71	83.8 Å²	83.8	37%	0.372	44%	0.439	S	S	.	.	P	Polyproline II helix	trans	-61.3	131.9	167	170.3	142	0	0	0	109.7	I33 Y44 F55	L31-I33 HydrophobicContact CD2-CD1 4.34Å; L31-I33 HydrophobicContact CD2-CG1 3.9Å; L31-Y44 HydrophobicContact CB-CD2 3.91Å; L31-Y44 HydrophobicContact CB-CE2 3.97Å; L31-Y44 HydrophobicContact CB-CG 4.31Å; L31-Y44 HydrophobicContact CD1-CD1 3.47Å; L31-Y44 VanDerWaalsContact CD1-CD1 3.47Å; L31-Y44 HydrophobicContact CD1-CD2 4.05Å; L31-Y44 HydrophobicContact CD1-CE1 3.29Å; L31-Y44 HydrophobicContact CD1-CE2 3.93Å; L31-Y44 HydrophobicContact CD1-CG 3.83Å; L31-Y44 HydrophobicContact CG-CG 4.48Å; L31-F55 HydrophobicContact CD1-CB 3.8Å; L31-F55 HydrophobicContact CD1-CD2 4.2Å; L31-F55 HydrophobicContact CD1-CG 3.94Å; L31-F55 HydrophobicContact CG-CD2 4.46Å
32	Q	98.1	Very high	93.1	Very high	79 Å²	79	83.7 Å²	83.7	37%	0.369	43%	0.428	S	S	.	.			trans	-136.9	102.8	179.4	-168.6	169.1	-14.8	0	0	111.4	P30 G34 K61 N63	P30-Q32 PolarHBondContact O-N 3.18Å; Q32-G34 PolarHBondContact O-N 3.14Å; Q32-K61 PolarHBondContact NE2-O 3.27Å; Q32-N63 HydrophobicContact CB-CB 4.42Å; Q32-N63 WeakPolarHBondContact CB-ND2 3.39Å; Q32-N63 PolarHBondContact OE1-ND2 3.14Å; Q32-N63 VanDerWaalsContact OE1-ND2 3.12Å
33	I	98.1	Very high	94.6	Very high	84 Å²	84	82.3 Å²	82.3	43%	0.431	41%	0.414	S	S	.	.			trans	-62.4	-31.1	179.8	-66.9	171.8	0	0	0	111.8	L31 Y57 K58	L31-I33 HydrophobicContact CD2-CD1 4.34Å; L31-I33 HydrophobicContact CD2-CG1 3.9Å; I33-Y57 WeakPolarHBondContact O-CD2 3.2Å; I33-Y57 WeakPolarHBondContact O-CE2 3.34Å; I33-K58 HydrophobicContact CG2-CB 4.42Å; I33-K58 HydrophobicContact CG2-CG 3.54Å; I33-K58 PolarHBondContact O-N 2.94Å
34	G	97.7	Very high	96	Very high	24 Å²	24	78.4 Å²	78.4	25%	0.247	39%	0.391	C	S	.	.			trans	76.9	-156.8	-178.4	0	0	0	0	0	113.5	Q32 R60 K61	Q32-G34 PolarHBondContact O-N 3.14Å; G34-R60 CarbonylContact C-O 3.41Å; G34-R60 WeakPolarHBondContact CA-O 3.01Å; G34-K61 WeakPolarHBondContact CA-O 3.42Å
35	K	97.3	Very high	96.8	Very high	135 Å²	135	74 Å²	74	59%	0.587	38%	0.375	S	S	*	.	B	Isolated β-bridge	trans	-134.7	152.1	-178.2	-58	-167.8	-177.2	-168.8	0	111.4	R60 K61	K35-R60 PolarHBondContact N-O 2.81Å; K35-R60 WeakPolarHBondContact O-CB 3.37Å; K35-R60 PolarHBondContact O-N 2.82Å; K35-R60 VanDerWaalsContact O-N 3.15Å; K35-K61 HydrophobicContact CD-CD 4.21Å; K35-K61 HydrophobicContact CG-CD 4.47Å
36	G	97.2	Very high	97.1	Very high	22 Å²	22	70 Å²	70	23%	0.227	36%	0.359	C	S	.	.	S	Bend	trans	128.8	-174.5	-178.9	0	0	0	0	0	111.9	K58	G36-K58 CarbonylContact C-O 3.52Å; G36-K58 WeakPolarHBondContact CA-O 3.28Å
37	N	96.8	Very high	97.1	Very high	169 Å²	169	74 Å²	74	90%	0.904	38%	0.376	S	S	*	.	S	Bend	trans	-109.3	0.6	-174.9	-61.2	-17.8	0	0	0	112.7
38	S	97.2	Very high	97	Very high	54 Å²	54	78.3 Å²	78.3	38%	0.378	41%	0.405	S	S	.	.			trans	-72.1	151.2	177.6	-48.5	0	0	0	0	110.7	K58	S38-K58 WeakPolarHBondContact O-CA 3.46Å; S38-K58 VanDerWaalsContact O-CD 3.3Å; S38-K58 WeakPolarHBondContact O-CD 3.38Å
39	N	96.8	Very high	97	Very high	105 Å²	105	75.4 Å²	75.4	56%	0.561	40%	0.398	S	S	*	.			trans	-122.1	72.7	172.8	-167.5	33.1	0	0	0	109.3	F56	N39-F56 VanDerWaalsContact OD1-CB 3.29Å; N39-F56 WeakPolarHBondContact OD1-CB 3.48Å; N39-F56 WeakPolarHBondContact OD1-CD1 3.41Å; N39-F56 VanDerWaalsContact OD1-CG 3.31Å; N39-F56 WeakPolarHBondContact OD1-CG 3.36Å
40	L	98.1	Very high	96.9	Very high	68 Å²	68	75.2 Å²	75.2	36%	0.356	40%	0.399	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-93.5	119.6	-172.5	-57	175.3	0	0	0	110.4	R42 Y57	L40-R42 HydrophobicContact CB-CG 4.47Å; L40-R42 PolarHBondContact O-N 3.21Å; L40-Y57 HydrophobicContact CD1-CD1 4.17Å; L40-Y57 PolarHBondContact N-O 2.73Å; L40-Y57 PolarHBondContact O-N 3.12Å
41	T	98.4	Very high	96.9	Very high	68 Å²	68	75.9 Å²	75.9	42%	0.417	39%	0.394	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-64.4	121	171.6	-56.7	0	0	0	0	110.2	Q54	T41-Q54 HydrophobicContact CG2-CG 3.63Å
42	R	98.5	Very high	96.9	Very high	52 Å²	52	72.9 Å²	72.9	20%	0.196	38%	0.378	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-138.2	165.9	180	-65.8	-61.4	-179.9	118.6	-3.2	110.4	L40 Q54 F55 Y57 N66 F67	L40-R42 HydrophobicContact CB-CG 4.47Å; L40-R42 PolarHBondContact O-N 3.21Å; R42-Q54 CarbonylContact O-C 3.52Å; R42-Q54 WeakPolarHBondContact O-CA 3.39Å; R42-F55 HydrophobicContact CB-CD1 4.02Å; R42-F55 HydrophobicContact CB-CE1 3.51Å; R42-F55 HydrophobicContact CB-CZ 3.82Å; R42-F55 PolarHBondContact N-O 3.04Å; R42-F55 WeakPolarHBondContact O-CD1 3.37Å; R42-F55 PolarHBondContact O-N 3.32Å; R42-F55 VanDerWaalsContact O-O 3.11Å; R42-Y57 HydrophobicContact CG-CD1 4.47Å; R42-Y57 HydrophobicContact CG-CG 4.41Å; R42-N66 WeakPolarHBondContact CB-OD1 3.31Å; R42-N66 VanDerWaalsContact CD-OD1 3.23Å; R42-N66 WeakPolarHBondContact CD-OD1 3.11Å; R42-N66 WeakPolarHBondContact CG-OD1 3.23Å; R42-N66 PolarHBondContact NH1-OD1 2.8Å; R42-N66 VanDerWaalsContact NH1-OD1 3.15Å; R42-F67 CarbonylContact C-O 3.6Å; R42-F67 WeakPolarHBondContact CA-O 3.41Å; R42-F67 WeakPolarHBondContact CD-O 3.49Å
43	F	98.6	Very high	96.9	Very high	31 Å²	31	72.1 Å²	72.1	14%	0.136	37%	0.374	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-119.2	139.4	178.2	-63.7	-93.2	0	0	0	110	F53 Q54 F67 K70 C73	F43-F53 CarbonylContact C-O 3.56Å; F43-F53 VanDerWaalsContact CA-O 3.26Å; F43-F53 WeakPolarHBondContact CA-O 3.45Å; F43-Q54 HydrophobicContact CD1-CB 4.23Å; F43-Q54 HydrophobicContact CE1-CB 3.92Å; F43-Q54 HydrophobicContact CE1-CG 4.38Å; F43-Q54 HydrophobicContact CZ-CG 4.49Å; F43-F67 HydrophobicContact CB-CB 4.39Å; F43-F67 PolarHBondContact N-O 3.47Å; F43-F67 WeakPolarHBondContact O-CD2 3.07Å; F43-F67 PolarHBondContact O-N 2.87Å; F43-K70 HydrophobicContact CD1-CB 3.76Å; F43-K70 HydrophobicContact CD1-CG 3.97Å; F43-K70 VanDerWaalsContact CD2-N 3.29Å; F43-K70 HydrophobicContact CE1-CB 3.64Å; F43-K70 HydrophobicContact CE1-CD 4.47Å; F43-K70 HydrophobicContact CE1-CG 4.02Å; F43-K70 HydrophobicContact CE2-CB 4.42Å; F43-K70 HydrophobicContact CG-CB 4.21Å; F43-K70 HydrophobicContact CZ-CB 4Å; F43-C73 HydrophobicContact CB-CB 4.08Å
44	Y	98.3	Very high	96.9	Very high	45 Å²	45	73.5 Å²	73.5	18%	0.176	38%	0.378	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-125.6	151.2	172.2	79.3	-75	0	0	0	108.8	L31 D46 C52 F53 F55 N65	L31-Y44 HydrophobicContact CB-CD2 3.91Å; L31-Y44 HydrophobicContact CB-CE2 3.97Å; L31-Y44 HydrophobicContact CB-CG 4.31Å; L31-Y44 HydrophobicContact CD1-CD1 3.47Å; L31-Y44 VanDerWaalsContact CD1-CD1 3.47Å; L31-Y44 HydrophobicContact CD1-CD2 4.05Å; L31-Y44 HydrophobicContact CD1-CE1 3.29Å; L31-Y44 HydrophobicContact CD1-CE2 3.93Å; L31-Y44 HydrophobicContact CD1-CG 3.83Å; L31-Y44 HydrophobicContact CG-CG 4.48Å; Y44-D46 HydrophobicContact CE2-CB 4.08Å; Y44-C52 CarbonylContact O-C 3.5Å; Y44-C52 VanDerWaalsContact O-CA 3.23Å; Y44-C52 WeakPolarHBondContact O-CA 3.32Å; Y44-F53 HydrophobicContact CD1-CB 4.1Å; Y44-F53 VanDerWaalsContact CD1-O 3.23Å; Y44-F53 WeakPolarHBondContact CD1-O 3.24Å; Y44-F53 HydrophobicContact CE1-CB 3.47Å; Y44-F53 VanDerWaalsContact CE1-CB 3.47Å; Y44-F53 PolarHBondContact N-O 2.78Å; Y44-F53 PolarHBondContact O-N 2.03Å; Y44-F55 HydrophobicContact CD1-CB 4.18Å; Y44-F55 AromaticContact CD1-CD1 3.7Å; Y44-F55 HydrophobicContact CD1-CD1 3.7Å; Y44-F55 HydrophobicContact CD1-CE1 4.42Å; Y44-F55 HydrophobicContact CD1-CG 4.18Å; Y44-F55 HydrophobicContact CE1-CB 4.41Å; Y44-F55 HydrophobicContact CG-CD1 4.25Å; Y44-N65 VanDerWaalsContact CB-O 3.27Å; Y44-N65 WeakPolarHBondContact CB-O 3.23Å
45	Y	98	Very high	96.9	Very high	25 Å²	25	73.1 Å²	73.1	10%	0.098	37%	0.37	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-89.5	127.2	175	174.9	-101.6	0	0	0	110.5	C27 K47 N50 N65 C77 V78	C27-Y45 HydrophobicContact CB-CD1 3.71Å; C27-Y45 HydrophobicContact CB-CE1 4.13Å; C27-Y45 HydrophobicContact CB-CG 4.39Å; C27-Y45 VanDerWaalsContact O-CD1 3.27Å; C27-Y45 WeakPolarHBondContact O-CD1 3.28Å; Y45-K47 HydrophobicContact CE1-CB 3.88Å; Y45-N50 PolarHBondContact OH-OD1 3.27Å; Y45-N65 PolarHBondContact N-OD1 2.91Å; Y45-N65 PolarHBondContact O-ND2 2.84Å; Y45-C77 HydrophobicContact CD1-CB 3.83Å; Y45-C77 HydrophobicContact CD2-CB 3.42Å; Y45-C77 VanDerWaalsContact CD2-CB 3.42Å; Y45-C77 HydrophobicContact CE1-CB 4.32Å; Y45-C77 HydrophobicContact CE2-CB 3.97Å; Y45-C77 HydrophobicContact CG-CB 3.33Å; Y45-V78 HydrophobicContact CD2-CG2 3.98Å; Y45-V78 HydrophobicContact CE2-CG2 3.8Å
46	D	96.9	Very high	97	Very high	27 Å²	27	71.6 Å²	71.6	14%	0.144	36%	0.364	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-98.7	110	170.2	-176.7	-14.3	0	0	0	109.5	Y44 S48 K49 N50 Q51 F53	Y44-D46 HydrophobicContact CE2-CB 4.08Å; D46-S48 VanDerWaalsContact C-N 3.26Å; D46-S48 VanDerWaalsContact CG-OG 3.28Å; D46-S48 PolarHBondContact O-N 3.1Å; D46-S48 WeakPolarHBondContact OD1-CB 3.35Å; D46-S48 PolarHBondContact OD1-N 3.29Å; D46-S48 PolarHBondContact OD1-OG 3.29Å; D46-S48 PolarHBondContact OD2-OG 2.93Å; D46-K49 PolarHBondContact O-N 2.61Å; D46-N50 WeakPolarHBondContact O-CA 3.35Å; D46-N50 PolarHBondContact O-N 2.85Å; D46-Q51 PolarHBondContact N-O 2.85Å; D46-Q51 PolarHBondContact O-N 3.36Å; D46-F53 HydrophobicContact CB-CD2 3.69Å; D46-F53 HydrophobicContact CB-CE2 3.78Å
47	K	93.2	Very high	97.1	Very high	151 Å²	151	71.9 Å²	71.9	66%	0.657	36%	0.358	S	S	*	.	T	Hydrogen-bonded Turn	trans	-63.9	-26.8	179.5	67.5	179.5	-178.6	179.8	0	113.9	Y45 K49	Y45-K47 HydrophobicContact CE1-CB 3.88Å; K47-K49 VanDerWaalsContact C-N 3.34Å
48	S	93.5	Very high	97.1	Very high	95 Å²	95	67.7 Å²	67.7	66%	0.664	33%	0.332	S	S	*	.	T	Hydrogen-bonded Turn	trans	-72.5	-33.5	-178.5	69.7	0	0	0	0	111.5	D46	D46-S48 VanDerWaalsContact C-N 3.26Å; D46-S48 VanDerWaalsContact CG-OG 3.28Å; D46-S48 PolarHBondContact O-N 3.1Å; D46-S48 WeakPolarHBondContact OD1-CB 3.35Å; D46-S48 PolarHBondContact OD1-N 3.29Å; D46-S48 PolarHBondContact OD1-OG 3.29Å; D46-S48 PolarHBondContact OD2-OG 2.93Å
49	K	94.8	Very high	97.1	Very high	125 Å²	125	66.3 Å²	66.3	54%	0.543	33%	0.326	S	S	.	.	T	Hydrogen-bonded Turn	trans	-101.2	-5.5	179.7	-63	178.4	-177.5	173.7	0	113.2	D46 K47 Q51 F53	D46-K49 PolarHBondContact O-N 2.61Å; K47-K49 VanDerWaalsContact C-N 3.34Å; K49-Q51 HydrophobicContact CB-CB 4.28Å; K49-Q51 WeakPolarHBondContact O-CG 3.42Å; K49-Q51 PolarHBondContact O-N 3.31Å; K49-F53 HydrophobicContact CB-CE2 3.97Å; K49-F53 HydrophobicContact CB-CZ 4.24Å; K49-F53 HydrophobicContact CD-CE2 3.6Å; K49-F53 HydrophobicContact CD-CZ 3.47Å; K49-F53 VanDerWaalsContact CD-CZ 3.47Å; K49-F53 HydrophobicContact CG-CE2 4.37Å; K49-F53 HydrophobicContact CG-CZ 4.49Å
50	N	93.4	Very high	97.1	Very high	54 Å²	54	69.5 Å²	69.5	29%	0.289	33%	0.33	S	S	.	.	T	Hydrogen-bonded Turn	trans	50.3	41	-172.9	-171.9	37.4	0	0	0	112.1	Y45 D46	Y45-N50 PolarHBondContact OH-OD1 3.27Å; D46-N50 WeakPolarHBondContact O-CA 3.35Å; D46-N50 PolarHBondContact O-N 2.85Å
51	Q	96.1	Very high	97.1	Very high	110 Å²	110	73.4 Å²	73.4	51%	0.514	34%	0.344	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-143.7	154.1	-171.3	-78.9	178.9	-14.2	0	0	111.5	D46 K49 F53	D46-Q51 PolarHBondContact N-O 2.85Å; D46-Q51 PolarHBondContact O-N 3.36Å; K49-Q51 HydrophobicContact CB-CB 4.28Å; K49-Q51 WeakPolarHBondContact O-CG 3.42Å; K49-Q51 PolarHBondContact O-N 3.31Å; Q51-F53 HydrophobicContact CB-CE2 3.85Å; Q51-F53 HydrophobicContact CB-CZ 4.03Å
52	C	98	Very high	97	Very high	7 Å²	7	71.3 Å²	71.3	5%	0.047	34%	0.337	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-97.3	129.1	175	-68.8	0	0	0	0	111.5	Y44 K70 C73 E74	Y44-C52 CarbonylContact O-C 3.5Å; Y44-C52 VanDerWaalsContact O-CA 3.23Å; Y44-C52 WeakPolarHBondContact O-CA 3.32Å; C52-K70 HydrophobicContact CB-CG 4.47Å; C52-C73 HydrophobicContact CB-CB 3.72Å; C52-C73 WeakPolarHBondContact CB-SG 3.37Å; C52-C73 WeakPolarHBondContact SG-CB 3.26Å; C52-C73 CovalentContact SG-SG 2.03Å; C52-C73 PolarHBondContact SG-SG 3.37Å; C52-E74 HydrophobicContact CB-CG 4.15Å; C52-E74 PolarHBondContact SG-N 3.33Å
53	F	98.2	Very high	96.9	Very high	64 Å²	64	69.9 Å²	69.9	28%	0.281	33%	0.333	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-115.2	150.3	179.4	-66.9	-80.4	0	0	0	111.3	F43 Y44 D46 K49 Q51	F43-F53 CarbonylContact C-O 3.56Å; F43-F53 VanDerWaalsContact CA-O 3.26Å; F43-F53 WeakPolarHBondContact CA-O 3.45Å; Y44-F53 HydrophobicContact CD1-CB 4.1Å; Y44-F53 VanDerWaalsContact CD1-O 3.23Å; Y44-F53 WeakPolarHBondContact CD1-O 3.24Å; Y44-F53 HydrophobicContact CE1-CB 3.47Å; Y44-F53 VanDerWaalsContact CE1-CB 3.47Å; Y44-F53 PolarHBondContact N-O 2.78Å; Y44-F53 PolarHBondContact O-N 2.03Å; D46-F53 HydrophobicContact CB-CD2 3.69Å; D46-F53 HydrophobicContact CB-CE2 3.78Å; K49-F53 HydrophobicContact CB-CE2 3.97Å; K49-F53 HydrophobicContact CB-CZ 4.24Å; K49-F53 HydrophobicContact CD-CE2 3.6Å; K49-F53 HydrophobicContact CD-CZ 3.47Å; K49-F53 VanDerWaalsContact CD-CZ 3.47Å; K49-F53 HydrophobicContact CG-CE2 4.37Å; K49-F53 HydrophobicContact CG-CZ 4.49Å; Q51-F53 HydrophobicContact CB-CE2 3.85Å; Q51-F53 HydrophobicContact CB-CZ 4.03Å
54	Q	98.4	Very high	96.8	Very high	112 Å²	112	73.2 Å²	73.2	52%	0.523	35%	0.349	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-76.3	144.2	174.4	-173.4	176.1	-65.2	0	0	110.7	T41 R42 F43	T41-Q54 HydrophobicContact CG2-CG 3.63Å; R42-Q54 CarbonylContact O-C 3.52Å; R42-Q54 WeakPolarHBondContact O-CA 3.39Å; F43-Q54 HydrophobicContact CD1-CB 4.23Å; F43-Q54 HydrophobicContact CE1-CB 3.92Å; F43-Q54 HydrophobicContact CE1-CG 4.38Å; F43-Q54 HydrophobicContact CZ-CG 4.49Å
55	F	98.2	Very high	96.8	Very high	16 Å²	16	71.1 Å²	71.1	7%	0.07	34%	0.341	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-148.1	166.3	169.3	77.9	-72.9	0	0	0	110.9	L31 R42 Y44 Y57 N66	L31-F55 HydrophobicContact CD1-CB 3.8Å; L31-F55 HydrophobicContact CD1-CD2 4.2Å; L31-F55 HydrophobicContact CD1-CG 3.94Å; L31-F55 HydrophobicContact CG-CD2 4.46Å; R42-F55 HydrophobicContact CB-CD1 4.02Å; R42-F55 HydrophobicContact CB-CE1 3.51Å; R42-F55 HydrophobicContact CB-CZ 3.82Å; R42-F55 PolarHBondContact N-O 3.04Å; R42-F55 WeakPolarHBondContact O-CD1 3.37Å; R42-F55 PolarHBondContact O-N 3.32Å; R42-F55 VanDerWaalsContact O-O 3.11Å; Y44-F55 HydrophobicContact CD1-CB 4.18Å; Y44-F55 AromaticContact CD1-CD1 3.7Å; Y44-F55 HydrophobicContact CD1-CD1 3.7Å; Y44-F55 HydrophobicContact CD1-CE1 4.42Å; Y44-F55 HydrophobicContact CD1-CG 4.18Å; Y44-F55 HydrophobicContact CE1-CB 4.41Å; Y44-F55 HydrophobicContact CG-CD1 4.25Å; F55-Y57 HydrophobicContact CE2-CD2 4.36Å; F55-N66 HydrophobicContact CZ-CB 4.13Å
56	F	98.3	Very high	96.8	Very high	103 Å²	103	71.1 Å²	71.1	45%	0.452	34%	0.342	S	S	.	.	E	Extended strand (participates in β ladder)	trans	-100.7	114.9	177.9	-65.3	-68.2	0	0	0	111.1	N39	N39-F56 VanDerWaalsContact OD1-CB 3.29Å; N39-F56 WeakPolarHBondContact OD1-CB 3.48Å; N39-F56 WeakPolarHBondContact OD1-CD1 3.41Å; N39-F56 VanDerWaalsContact OD1-CG 3.31Å; N39-F56 WeakPolarHBondContact OD1-CG 3.36Å
57	Y	98.5	Very high	96.9	Very high	29 Å²	29	71 Å²	71	11%	0.114	34%	0.341	C	S	.	.	E	Extended strand (participates in β ladder)	trans	-92.3	132.1	179.7	179.2	-125.7	0	0	0	111.5	I33 L40 R42 F55 G59 R60 G62 N66	I33-Y57 WeakPolarHBondContact O-CD2 3.2Å; I33-Y57 WeakPolarHBondContact O-CE2 3.34Å; L40-Y57 HydrophobicContact CD1-CD1 4.17Å; L40-Y57 PolarHBondContact N-O 2.73Å; L40-Y57 PolarHBondContact O-N 3.12Å; R42-Y57 HydrophobicContact CG-CD1 4.47Å; R42-Y57 HydrophobicContact CG-CG 4.41Å; F55-Y57 HydrophobicContact CE2-CD2 4.36Å; Y57-G59 VanDerWaalsContact C-N 3.27Å; Y57-G59 WeakPolarHBondContact CE1-O 3.27Å; Y57-G59 PolarHBondContact O-N 2.83Å; Y57-G59 PolarHBondContact OH-O 3.39Å; Y57-R60 WeakPolarHBondContact OH-CA 3.01Å; Y57-R60 PolarHBondContact OH-N 2.91Å; Y57-G62 VanDerWaalsContact CE2-CA 3.5Å; Y57-G62 PolarHBondContact OH-N 3.27Å; Y57-N66 WeakPolarHBondContact CD1-ND2 3.18Å; Y57-N66 VanDerWaalsContact CD2-ND2 3.34Å; Y57-N66 WeakPolarHBondContact CD2-ND2 3.47Å
58	K	98.4	Very high	97.1	Very high	80 Å²	80	73.3 Å²	73.3	35%	0.348	35%	0.345	S	S	.	.			trans	-81.1	1.1	-177.7	-66.6	-62.3	-167.5	179.3	0	115.1	I33 G36 S38	I33-K58 HydrophobicContact CG2-CB 4.42Å; I33-K58 HydrophobicContact CG2-CG 3.54Å; I33-K58 PolarHBondContact O-N 2.94Å; G36-K58 CarbonylContact C-O 3.52Å; G36-K58 WeakPolarHBondContact CA-O 3.28Å; S38-K58 WeakPolarHBondContact O-CA 3.46Å; S38-K58 VanDerWaalsContact O-CD 3.3Å; S38-K58 WeakPolarHBondContact O-CD 3.38Å
59	G	96.7	Very high	97.3	Very high	25 Å²	25	72.3 Å²	72.3	26%	0.258	34%	0.335	S	S	.	.	S	Bend	trans	101.8	-34	170.8	0	0	0	0	0	114.8	Y57	Y57-G59 VanDerWaalsContact C-N 3.27Å; Y57-G59 WeakPolarHBondContact CE1-O 3.27Å; Y57-G59 PolarHBondContact O-N 2.83Å; Y57-G59 PolarHBondContact OH-O 3.39Å
60	R	97.7	Very high	97.5	Very high	172 Å²	172	71.2 Å²	71.2	65%	0.649	33%	0.33	S	S	*	.	B	Isolated β-bridge	trans	-131.6	162.2	-178.9	-55.9	177.7	-64.6	-175.1	-0.6	112.3	G34 K35 Y57 G62	G34-R60 CarbonylContact C-O 3.41Å; G34-R60 WeakPolarHBondContact CA-O 3.01Å; K35-R60 PolarHBondContact N-O 2.81Å; K35-R60 WeakPolarHBondContact O-CB 3.37Å; K35-R60 PolarHBondContact O-N 2.82Å; K35-R60 VanDerWaalsContact O-N 3.15Å; Y57-R60 WeakPolarHBondContact OH-CA 3.01Å; Y57-R60 PolarHBondContact OH-N 2.91Å; R60-G62 PolarHBondContact O-N 2.94Å; R60-G62 VanDerWaalsContact O-N 3.14Å
61	K	96.6	Very high	97.7	Very high	150 Å²	150	71.9 Å²	71.9	65%	0.652	34%	0.336	S	S	*	.	S	Bend	trans	54.4	29.1	176.2	-58.8	-170.1	173.6	-172.1	0	114.1	Q32 G34 K35	Q32-K61 PolarHBondContact NE2-O 3.27Å; G34-K61 WeakPolarHBondContact CA-O 3.42Å; K35-K61 HydrophobicContact CD-CD 4.21Å; K35-K61 HydrophobicContact CG-CD 4.47Å
62	G	96.6	Very high	97.7	Very high	25 Å²	25	68.5 Å²	68.5	26%	0.258	33%	0.327	S	S	.	.			trans	-78.4	176.4	161.8	0	0	0	0	0	111	Y57 R60	Y57-G62 VanDerWaalsContact CE2-CA 3.5Å; Y57-G62 PolarHBondContact OH-N 3.27Å; R60-G62 PolarHBondContact O-N 2.94Å; R60-G62 VanDerWaalsContact O-N 3.14Å
63	N	97.5	Very high	97.7	Very high	21 Å²	21	68.1 Å²	68.1	11%	0.112	33%	0.325	C	S	.	.			trans	-108.3	-172.2	167.3	64.6	31.4	0	0	0	110.4	P30 Q32 N65 N66	P30-N63 PolarHBondContact O-ND2 3.19Å; Q32-N63 HydrophobicContact CB-CB 4.42Å; Q32-N63 WeakPolarHBondContact CB-ND2 3.39Å; Q32-N63 PolarHBondContact OE1-ND2 3.14Å; Q32-N63 VanDerWaalsContact OE1-ND2 3.12Å; N63-N65 VanDerWaalsContact C-N 3.34Å; N63-N65 WeakPolarHBondContact OD1-CB 3.2Å; N63-N65 PolarHBondContact OD1-N 3.21Å; N63-N66 WeakPolarHBondContact O-CB 3.23Å
64	Q	96	Very high	97.6	Very high	102 Å²	102	68.1 Å²	68.1	48%	0.477	33%	0.326	S	S	.	.	S	Bend	trans	-85.9	-3.1	-173.5	-56.6	79.8	2	0	0	114	H26 N66	H26-Q64 HydrophobicContact CB-CB 4.12Å; H26-Q64 WeakPolarHBondContact CD2-CB 3.46Å; Q64-N66 PolarHBondContact O-N 2.99Å
65	N	97.8	Very high	97.4	Very high	1 Å²	1	72.8 Å²	72.8	1%	0.005	34%	0.338	C	S	.	.			trans	-75.6	55.7	164.4	-161.6	5.7	0	0	0	110.5	H26 Q29 Y44 Y45 N63	H26-N65 WeakPolarHBondContact O-CB 3.1Å; Q29-N65 HydrophobicContact CB-CB 4.15Å; Q29-N65 PolarHBondContact O-ND2 2.03Å; Y44-N65 VanDerWaalsContact CB-O 3.27Å; Y44-N65 WeakPolarHBondContact CB-O 3.23Å; Y45-N65 PolarHBondContact N-OD1 2.91Å; Y45-N65 PolarHBondContact O-ND2 2.84Å; N63-N65 VanDerWaalsContact C-N 3.34Å; N63-N65 WeakPolarHBondContact OD1-CB 3.2Å; N63-N65 PolarHBondContact OD1-N 3.21Å
66	N	98.2	Very high	97.2	Very high	25 Å²	25	75.4 Å²	75.4	13%	0.134	35%	0.348	C	S	.	.			trans	-148.6	100.8	-171.8	-177.1	-38	0	0	0	109.6	R42 F55 Y57 N63 Q64	R42-N66 WeakPolarHBondContact CB-OD1 3.31Å; R42-N66 VanDerWaalsContact CD-OD1 3.23Å; R42-N66 WeakPolarHBondContact CD-OD1 3.11Å; R42-N66 WeakPolarHBondContact CG-OD1 3.23Å; R42-N66 PolarHBondContact NH1-OD1 2.8Å; R42-N66 VanDerWaalsContact NH1-OD1 3.15Å; F55-N66 HydrophobicContact CZ-CB 4.13Å; Y57-N66 WeakPolarHBondContact CD1-ND2 3.18Å; Y57-N66 VanDerWaalsContact CD2-ND2 3.34Å; Y57-N66 WeakPolarHBondContact CD2-ND2 3.47Å; N63-N66 WeakPolarHBondContact O-CB 3.23Å; Q64-N66 PolarHBondContact O-N 2.99Å
67	F	98.2	Very high	97.1	Very high	25 Å²	25	70.6 Å²	70.6	11%	0.11	33%	0.327	C	S	.	.	B	Isolated β-bridge	trans	-111.1	146.8	-176.1	-57.5	-87.2	0	0	0	110.7	R42 F43 C73 Y76	R42-F67 CarbonylContact C-O 3.6Å; R42-F67 WeakPolarHBondContact CA-O 3.41Å; R42-F67 WeakPolarHBondContact CD-O 3.49Å; F43-F67 HydrophobicContact CB-CB 4.39Å; F43-F67 PolarHBondContact N-O 3.47Å; F43-F67 WeakPolarHBondContact O-CD2 3.07Å; F43-F67 PolarHBondContact O-N 2.87Å; F67-C73 HydrophobicContact CB-CB 3.77Å; F67-C73 HydrophobicContact CD1-CB 4.44Å; F67-C73 HydrophobicContact CD2-CB 3.52Å; F67-C73 VanDerWaalsContact CD2-SG 3.55Å; F67-C73 HydrophobicContact CE2-CB 4.23Å; F67-C73 HydrophobicContact CG-CB 3.65Å; F67-Y76 AromaticContact CE1-CD1 3.86Å; F67-Y76 HydrophobicContact CE1-CD1 3.86Å; F67-Y76 AromaticContact CE1-CG 3.83Å; F67-Y76 HydrophobicContact CE1-CG 3.83Å; F67-Y76 AromaticContact CZ-CD1 3.7Å; F67-Y76 HydrophobicContact CZ-CD1 3.7Å; F67-Y76 HydrophobicContact CZ-CE1 4.34Å; F67-Y76 HydrophobicContact CZ-CG 4.12Å
68	R	97.8	Very high	96.8	Very high	199 Å²	199	71.2 Å²	71.2	75%	0.751	33%	0.334	S	S	*	.	S	Bend	trans	-72.2	-29.5	179.4	-68.8	-176.8	-177.1	-172.6	0.2	113.2
69	T	98.3	Very high	96.2	Very high	73 Å²	73	70.4 Å²	70.4	45%	0.448	34%	0.336	S	S	.	.	S	Bend	trans	-136	152.7	-178.1	66.9	0	0	0	0	110.8	V71 A72 C73	T69-V71 VanDerWaalsContact C-N 3.31Å; T69-V71 PolarHBondContact O-N 3.15Å; T69-A72 PolarHBondContact O-N 3.2Å; T69-A72 VanDerWaalsContact OG1-CB 3.31Å; T69-A72 WeakPolarHBondContact OG1-CB 3.33Å; T69-A72 PolarHBondContact OG1-N 3.15Å; T69-C73 PolarHBondContact O-N 3.43Å
70	K	98.1	Very high	95.4	Very high	102 Å²	102	78.4 Å²	78.4	44%	0.443	36%	0.363	S	S	.	.	H	α-helix	trans	-57.4	-45.6	176.2	-164	-175.3	-173.7	-115.8	0	111.4	F43 C52 A72 C73 E74	F43-K70 HydrophobicContact CD1-CB 3.76Å; F43-K70 HydrophobicContact CD1-CG 3.97Å; F43-K70 VanDerWaalsContact CD2-N 3.29Å; F43-K70 HydrophobicContact CE1-CB 3.64Å; F43-K70 HydrophobicContact CE1-CD 4.47Å; F43-K70 HydrophobicContact CE1-CG 4.02Å; F43-K70 HydrophobicContact CE2-CB 4.42Å; F43-K70 HydrophobicContact CG-CB 4.21Å; F43-K70 HydrophobicContact CZ-CB 4Å; C52-K70 HydrophobicContact CB-CG 4.47Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 3.31Å; K70-C73 WeakPolarHBondContact O-CB 3.18Å; K70-C73 PolarHBondContact O-N 3.45Å; K70-C73 VanDerWaalsContact O-N 3.15Å; K70-E74 WeakPolarHBondContact CE-OE1 3.4Å; K70-E74 HydrophobicContact CG-CG 4.39Å; K70-E74 IonicContact NZ-OE1 2.7Å; K70-E74 PolarHBondContact NZ-OE1 2.78Å; K70-E74 WeakPolarHBondContact O-CG 3.34Å; K70-E74 PolarHBondContact O-N 3.24Å
71	V	97.6	Very high	94.4	Very high	68 Å²	68	79.4 Å²	79.4	41%	0.412	37%	0.372	S	S	.	.	H	α-helix	trans	-60.9	-40	-179.5	177.6	0	0	0	0	112	T69 E74 R75	T69-V71 VanDerWaalsContact C-N 3.31Å; T69-V71 PolarHBondContact O-N 3.15Å; V71-E74 PolarHBondContact O-N 3.32Å; V71-R75 HydrophobicContact CG1-CG 4.29Å; V71-R75 WeakPolarHBondContact O-CB 3.3Å; V71-R75 VanDerWaalsContact O-CG 3.28Å; V71-R75 WeakPolarHBondContact O-CG 3.29Å; V71-R75 PolarHBondContact O-N 2.92Å
72	A	96.9	Very high	93.2	Very high	39 Å²	39	83.6 Å²	83.6	32%	0.322	38%	0.384	S	S	.	.	H	α-helix	trans	-65.1	-43	176.3	0	0	0	0	0	111.7	T69 K70 Y76	T69-A72 PolarHBondContact O-N 3.2Å; T69-A72 VanDerWaalsContact OG1-CB 3.31Å; T69-A72 WeakPolarHBondContact OG1-CB 3.33Å; T69-A72 PolarHBondContact OG1-N 3.15Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 3.31Å; A72-Y76 VanDerWaalsContact O-CB 3.24Å; A72-Y76 WeakPolarHBondContact O-CB 3.18Å; A72-Y76 PolarHBondContact O-N 2.81Å; A72-Y76 VanDerWaalsContact O-N 3.1Å
73	C	97.6	Very high	91.7	Very high	0 Å²	0	92.7 Å²	92.7	0%	0	43%	0.427	C	S	.	.	H	α-helix	trans	-60.4	-48.1	174.6	-178.9	0	0	0	0	111.6	F43 C52 F67 T69 K70 Y76 C77	F43-C73 HydrophobicContact CB-CB 4.08Å; C52-C73 HydrophobicContact CB-CB 3.72Å; C52-C73 WeakPolarHBondContact CB-SG 3.37Å; C52-C73 WeakPolarHBondContact SG-CB 3.26Å; C52-C73 CovalentContact SG-SG 2.03Å; C52-C73 PolarHBondContact SG-SG 3.37Å; F67-C73 HydrophobicContact CB-CB 3.77Å; F67-C73 HydrophobicContact CD1-CB 4.44Å; F67-C73 HydrophobicContact CD2-CB 3.52Å; F67-C73 VanDerWaalsContact CD2-SG 3.55Å; F67-C73 HydrophobicContact CE2-CB 4.23Å; F67-C73 HydrophobicContact CG-CB 3.65Å; T69-C73 PolarHBondContact O-N 3.43Å; K70-C73 WeakPolarHBondContact O-CB 3.18Å; K70-C73 PolarHBondContact O-N 3.45Å; K70-C73 VanDerWaalsContact O-N 3.15Å; C73-Y76 PolarHBondContact O-N 2.87Å; C73-C77 WeakPolarHBondContact O-CB 3.31Å; C73-C77 PolarHBondContact O-N 2.7Å
74	E	96.1	Very high	91.4	Very high	64 Å²	64	96.3 Å²	96.3	30%	0.299	44%	0.443	S	S	.	.	H	α-helix	trans	-64.1	-47.6	-178.3	-71.5	173.7	167.4	0	0	111.6	C52 K70 V71 Y76 V78	C52-E74 HydrophobicContact CB-CG 4.15Å; C52-E74 PolarHBondContact SG-N 3.33Å; K70-E74 WeakPolarHBondContact CE-OE1 3.4Å; K70-E74 HydrophobicContact CG-CG 4.39Å; K70-E74 IonicContact NZ-OE1 2.7Å; K70-E74 PolarHBondContact NZ-OE1 2.78Å; K70-E74 WeakPolarHBondContact O-CG 3.34Å; K70-E74 PolarHBondContact O-N 3.24Å; V71-E74 PolarHBondContact O-N 3.32Å; E74-Y76 PolarHBondContact O-N 3.15Å; E74-V78 HydrophobicContact CB-CG2 4.17Å; E74-V78 HydrophobicContact CG-CG2 4.11Å; E74-V78 VanDerWaalsContact O-CB 3.32Å; E74-V78 WeakPolarHBondContact O-CB 3.41Å; E74-V78 PolarHBondContact O-N 3.27Å
75	R	94.5	Very high	91.2	Very high	210 Å²	210	96 Å²	96	79%	0.792	44%	0.441	S	S	*	.	H	α-helix	trans	-59.9	-35.2	176.8	-74.4	177.2	-179.2	153.4	1.5	112.6	V71	V71-R75 HydrophobicContact CG1-CG 4.29Å; V71-R75 WeakPolarHBondContact O-CB 3.3Å; V71-R75 VanDerWaalsContact O-CG 3.28Å; V71-R75 WeakPolarHBondContact O-CG 3.29Å; V71-R75 PolarHBondContact O-N 2.92Å
76	Y	94.5	Very high	90.8	Very high	71 Å²	71	101.3 Å²	101.3	28%	0.278	47%	0.465	S	S	.	.	H	α-helix	trans	-81.7	-42.4	-177.2	-167.2	-86.9	0	0	0	112.6	I23 H26 C27 F67 A72 C73 E74	I23-Y76 HydrophobicContact CG2-CE2 3.95Å; I23-Y76 PolarHBondContact O-OH 2.91Å; H26-Y76 HydrophobicContact CB-CE1 3.86Å; H26-Y76 PolarHBondContact ND1-OH 3.35Å; C27-Y76 VanDerWaalsContact SG-CD1 3.52Å; F67-Y76 AromaticContact CE1-CD1 3.86Å; F67-Y76 HydrophobicContact CE1-CD1 3.86Å; F67-Y76 AromaticContact CE1-CG 3.83Å; F67-Y76 HydrophobicContact CE1-CG 3.83Å; F67-Y76 AromaticContact CZ-CD1 3.7Å; F67-Y76 HydrophobicContact CZ-CD1 3.7Å; F67-Y76 HydrophobicContact CZ-CE1 4.34Å; F67-Y76 HydrophobicContact CZ-CG 4.12Å; A72-Y76 VanDerWaalsContact O-CB 3.24Å; A72-Y76 WeakPolarHBondContact O-CB 3.18Å; A72-Y76 PolarHBondContact O-N 2.81Å; A72-Y76 VanDerWaalsContact O-N 3.1Å; C73-Y76 PolarHBondContact O-N 2.87Å; E74-Y76 PolarHBondContact O-N 3.15Å
77	C	95.5	Very high	90.4	Very high	2 Å²	2	105.8 Å²	105.8	1%	0.014	49%	0.485	C	S	.	.	H	α-helix	trans	-108.7	-35.6	-168.9	-67.8	0	0	0	0	115.8	C27 Y45 C73 V79	C27-C77 VanDerWaalsContact CA-SG 3.55Å; C27-C77 HydrophobicContact CB-CB 3.68Å; C27-C77 WeakPolarHBondContact CB-SG 3.33Å; C27-C77 WeakPolarHBondContact SG-CA 3.27Å; C27-C77 WeakPolarHBondContact SG-CB 2.99Å; C27-C77 CovalentContact SG-SG 2.03Å; C27-C77 PolarHBondContact SG-SG 2.86Å; Y45-C77 HydrophobicContact CD1-CB 3.83Å; Y45-C77 HydrophobicContact CD2-CB 3.42Å; Y45-C77 VanDerWaalsContact CD2-CB 3.42Å; Y45-C77 HydrophobicContact CE1-CB 4.32Å; Y45-C77 HydrophobicContact CE2-CB 3.97Å; Y45-C77 HydrophobicContact CG-CB 3.33Å; C73-C77 WeakPolarHBondContact O-CB 3.31Å; C73-C77 PolarHBondContact O-N 2.7Å; C77-V79 PolarHBondContact O-N 3.35Å
78	V	93.2	Very high	89.9	Confident	42 Å²	42	110.8 Å²	110.8	26%	0.255	51%	0.508	S	S	.	.	P	Polyproline II helix	trans	-77.4	116.3	-173.8	178.1	0	0	0	0	108.9	Y45 E74	Y45-V78 HydrophobicContact CD2-CG2 3.98Å; Y45-V78 HydrophobicContact CE2-CG2 3.8Å; E74-V78 HydrophobicContact CB-CG2 4.17Å; E74-V78 HydrophobicContact CG-CG2 4.11Å; E74-V78 VanDerWaalsContact O-CB 3.32Å; E74-V78 WeakPolarHBondContact O-CB 3.41Å; E74-V78 PolarHBondContact O-N 3.27Å
79	V	84.1	Confident	89.4	Confident	63 Å²	63	104.9 Å²	104.9	38%	0.382	49%	0.492	S	S	.	.	P	Polyproline II helix	trans	-85.8	119.8	173	-168.9	0	0	0	0	107.5	C77 K81	C77-V79 PolarHBondContact O-N 3.35Å; V79-K81 PolarHBondContact O-N 2.82Å
80	K	80.8	Confident	88.7	Confident	193 Å²	193	107.2 Å²	107.2	84%	0.839	50%	0.495	S	S	*	.	P	Polyproline II helix	trans	-63.9	120.6	168.5	-65.9	-170.8	178.3	-174.9	0	107.5	R82	K80-R82 PolarHBondContact O-N 3.02Å
81	K	75.7	Confident	88	Confident	193 Å²	193	107.6 Å²	107.6	84%	0.839	50%	0.499	S	S	*	.	P	Polyproline II helix	trans	-63.1	122.9	164.5	-69.1	-170.1	179.3	177.9	0	106.3	V79 N83	V79-K81 PolarHBondContact O-N 2.82Å; K81-N83 PolarHBondContact O-N 2.92Å
82	R	72	Confident	87.2	Confident	237 Å²	237	110.9 Å²	110.9	89%	0.894	51%	0.506	S	S	*	.	P	Polyproline II helix	trans	-67.6	121	166.3	-160.6	-175.8	88.8	142.5	3.6	105.8	K80	K80-R82 PolarHBondContact O-N 3.02Å
83	N	65.5	Low	86.3	Confident	217 Å²	217	117.5 Å²	117.5	100%	1.16	52%	0.523	S	S	*	.			trans	-66.4	0	168.3	-165.6	63.8	0	0	0	109.4	K81	K81-N83 PolarHBondContact O-N 2.92Å

Retrieved 83 of 83 residues in 41.5 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).