FMO DATABASE

FMODB ID: 8716Y

Calculation Name: 1D4M-3-Xray547

Preferred Name:

Target Type:

Ligand Name: 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole | myristic acid

Ligand 3-letter code: W71 | MYR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D4M

Chain ID: 3

ChEMBL ID:

UniProt ID: P21404

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2577312.809942
FMO2-HF: Nuclear repulsion	2482038.477312
FMO2-HF: Total energy	-95274.332629
FMO2-MP2: Total energy	-95541.053121

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-41.82	-40.954	-0.003	-0.286	-0.577	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.918

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PRO	0	0.008	0.002	3.833	0.140	1.006	-0.003	-0.286	-0.577	-0.001
4	A	4	THR	0	-0.009	0.001	6.161	5.301	5.301	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.013	0.000	8.401	0.026	0.026	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.009	0.013	11.660	0.489	0.489	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.026	0.014	13.820	0.342	0.342	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.020	-0.012	17.328	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.039	0.029	20.241	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.028	-0.007	14.712	0.112	0.112	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.084	-0.057	16.575	0.606	0.606	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.001	0.021	18.799	0.649	0.649	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.014	0.006	22.090	-0.245	-0.245	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.042	-0.014	24.743	0.373	0.373	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.003	-0.010	27.195	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.022	-0.010	29.769	0.260	0.260	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.927	-0.961	24.431	-12.357	-12.357	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.908	-0.956	25.010	-11.040	-11.040	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.045	-0.018	20.742	-0.664	-0.664	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.011	-0.006	19.655	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.013	-0.001	20.143	-0.438	-0.438	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.033	-0.009	19.191	0.243	0.243	0.000	0.000	0.000	0.000
23	A	23	CYS	0	0.015	0.021	21.421	0.493	0.493	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.020	0.000	24.816	-0.174	-0.174	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.022	-0.015	26.281	0.184	0.184	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.003	-0.016	24.868	0.099	0.099	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.048	-0.032	27.172	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.003	0.014	29.736	0.309	0.309	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.908	-0.952	32.635	-8.582	-8.582	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.035	-0.011	34.282	0.132	0.132	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.006	-0.011	36.922	0.097	0.097	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.002	-0.002	40.573	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.005	0.009	41.016	0.159	0.159	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.011	0.000	42.851	0.144	0.144	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.024	-0.016	46.363	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.002	0.008	46.437	0.168	0.168	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.022	-0.021	49.244	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.010	0.004	51.202	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.886	-0.925	43.114	-7.346	-7.346	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.025	-0.001	46.002	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.843	0.900	41.423	7.280	7.280	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.001	-0.001	42.649	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.053	0.025	43.484	0.147	0.147	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.003	-0.003	46.515	0.141	0.141	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.805	-0.904	46.857	-6.633	-6.633	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.030	-0.015	48.067	0.133	0.133	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.007	0.002	51.130	0.128	0.128	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.956	-0.973	52.291	-5.897	-5.897	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.049	-0.019	54.836	0.135	0.135	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.845	-0.895	56.978	-5.193	-5.193	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.018	-0.011	58.488	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.003	-0.010	60.449	0.027	0.027	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.019	0.009	62.152	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.036	-0.004	62.556	0.097	0.097	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.015	-0.032	65.588	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.040	-0.015	67.760	0.047	0.047	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.025	-0.008	64.653	0.080	0.080	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.024	0.015	68.470	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.020	-0.006	70.886	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.923	-0.958	71.913	-4.278	-4.278	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.035	-0.039	70.172	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.033	-0.006	72.446	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.815	-0.902	72.448	-4.440	-4.440	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.036	0.000	65.733	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.046	-0.028	67.937	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.847	-0.912	70.453	-4.249	-4.249	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.029	0.005	66.851	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.017	-0.013	64.056	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.781	0.882	69.118	4.362	4.362	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.019	0.010	69.788	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.022	0.010	73.735	0.044	0.044	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.009	-0.006	77.550	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.004	-0.022	80.147	0.026	0.026	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.016	0.011	84.000	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.061	-0.043	87.336	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.030	0.037	84.242	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.008	0.001	85.101	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.042	0.015	85.404	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.071	-0.046	82.426	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.011	0.004	80.578	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.015	-0.016	73.542	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.036	-0.017	75.303	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.077	0.027	69.049	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.005	-0.012	70.795	0.023	0.023	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.008	0.026	64.477	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.930	0.954	61.775	5.165	5.165	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.005	59.710	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.019	-0.002	57.668	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.031	0.015	55.065	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.057	0.028	53.105	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.035	-0.003	53.683	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.810	-0.912	55.964	-5.087	-5.087	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.021	-0.030	59.420	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.005	0.022	61.344	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.019	0.006	58.321	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.879	0.957	55.709	5.434	5.434	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.837	0.902	54.986	5.623	5.623	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.008	57.072	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.045	0.008	54.093	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.011	0.012	52.889	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.004	0.008	52.580	-0.115	-0.115	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.800	-0.891	51.212	-6.151	-6.151	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.022	-0.003	47.705	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.018	-0.027	47.661	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.047	-0.039	48.122	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.021	0.025	43.220	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.013	0.002	41.605	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.014	0.005	43.890	0.161	0.161	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.009	-0.008	42.736	0.104	0.104	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.015	0.004	47.034	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.005	-0.027	49.497	0.048	0.048	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.071	0.049	51.243	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.058	-0.073	53.904	0.095	0.095	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.032	-0.021	56.613	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.889	0.954	57.545	5.605	5.605	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.008	-0.001	61.620	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.001	0.002	64.344	0.086	0.086	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.011	-0.014	66.475	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.049	0.021	69.907	0.034	0.034	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.000	-0.001	72.171	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.061	-0.024	73.957	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.049	0.022	76.701	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.023	-0.016	80.518	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.026	-0.005	82.660	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.009	-0.002	83.575	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.032	-0.006	83.474	0.039	0.039	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.009	0.004	83.935	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.051	0.014	83.069	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.800	0.911	80.708	3.856	3.856	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.024	0.012	76.847	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.033	-0.008	74.960	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.027	0.007	70.241	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.008	-0.007	70.899	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.017	-0.013	61.955	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.034	-0.025	67.309	0.080	0.080	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.050	0.021	63.748	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.042	-0.006	60.618	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.055	0.016	63.818	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.020	-0.014	66.420	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.023	-0.012	68.078	0.078	0.078	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.026	0.042	69.370	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.015	-0.007	70.645	0.060	0.060	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.897	0.931	73.703	4.320	4.320	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.027	-0.006	76.680	0.061	0.061	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.909	0.964	77.586	3.912	3.912	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.894	0.940	78.412	3.842	3.842	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.766	-0.886	75.353	-4.192	-4.192	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.001	-0.002	73.650	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.079	-0.026	73.736	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.004	-0.009	74.547	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.008	0.018	70.663	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.026	-0.011	66.348	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.047	-0.032	69.320	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.026	0.022	70.657	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.027	-0.021	72.997	0.034	0.034	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.000	0.005	73.911	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.824	-0.922	76.411	-3.882	-3.882	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.017	0.005	77.924	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.045	0.010	79.348	0.063	0.063	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.026	-0.015	79.135	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.009	0.003	73.559	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.039	0.022	74.377	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.009	-0.003	70.261	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.059	-0.010	71.264	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.042	0.005	64.825	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	0.002	66.376	0.037	0.037	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.022	-0.014	62.114	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.017	0.008	61.065	0.061	0.061	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.017	0.002	60.253	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.006	0.003	52.702	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.010	0.006	57.836	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.000	-0.005	54.320	0.033	0.033	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.009	0.007	55.050	0.060	0.060	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.048	-0.035	50.935	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.045	0.009	48.596	0.041	0.041	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.011	0.006	45.715	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.803	0.932	49.780	5.705	5.705	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.016	0.003	47.746	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.013	-0.004	48.399	0.159	0.159	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.009	-0.001	49.700	0.092	0.092	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.060	-0.041	51.438	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.831	-0.923	53.723	-5.887	-5.887	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.888	-0.961	55.770	-5.191	-5.191	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.012	0.000	51.889	0.078	0.078	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.007	-0.003	52.711	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.029	0.033	55.188	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.015	-0.009	57.987	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.013	0.034	59.969	0.048	0.048	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.002	-0.013	63.628	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.006	0.010	64.846	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.033	-0.007	67.535	0.045	0.045	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.005	0.019	71.236	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.055	0.018	73.913	0.065	0.065	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.078	0.050	77.705	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.023	0.000	79.918	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.047	-0.041	81.733	0.051	0.051	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.012	0.005	84.544	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.003	0.018	83.347	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.015	-0.017	85.105	0.046	0.046	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.010	0.004	86.785	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.005	0.025	89.390	0.045	0.045	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.021	-0.017	91.996	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.005	0.009	93.328	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.054	-0.018	87.990	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.032	0.003	85.018	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.022	0.008	86.808	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.002	0.008	82.663	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.039	-0.029	80.082	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.031	0.026	74.982	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.049	-0.014	72.266	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	MET	0	0.015	0.015	69.181	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.024	-0.008	66.351	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.015	-0.008	63.198	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.018	-0.002	60.105	0.034	0.034	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.001	-0.013	57.428	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.008	0.007	53.646	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	CYS	0	-0.050	-0.026	55.658	0.096	0.096	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.085	0.036	53.108	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.835	-0.884	52.185	-5.876	-5.876	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.044	-0.019	50.608	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.019	-0.013	46.203	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.017	0.010	44.932	0.101	0.101	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.873	0.925	41.745	7.142	7.142	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.014	-0.010	39.375	0.033	0.033	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.057	0.030	37.801	0.162	0.162	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.775	0.874	40.018	6.697	6.697	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.848	-0.915	40.674	-7.667	-7.667	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.009	0.013	43.353	0.139	0.139	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.047	-0.023	47.145	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.077	-0.047	49.646	0.124	0.124	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.009	0.012	47.008	0.099	0.099	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.016	-0.005	47.750	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.039	-0.037	45.249	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.890	-0.934	47.690	-6.254	-6.254	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.063	-0.033	47.440	-0.121	-0.121	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.959	0.987	42.263	7.248	7.248	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.010	-0.003	46.270	0.135	0.135	0.000	0.000	0.000	0.000
238	A	238	GLN	-1	-0.926	-0.954	47.174	-6.748	-6.748	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)