FMO DATABASE

FMODB ID: 3K5RL

Calculation Name: 2GFH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

PDB ID: 2GFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CPT3

Base Structure: X-ray

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3155949.381908
FMO2-HF: Nuclear repulsion	3054475.503928
FMO2-HF: Total energy	-101473.87798
FMO2-MP2: Total energy	-101760.00006

3D Structure

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-83.254	-81.77	0.008	-0.526	-0.967	0.002

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.902

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	0	HIS	0	0.035	0.028	3.858	-7.185	-5.936	0.008	-0.503	-0.755	0.002
250	A	247	SER	-1	-0.867	-0.940	4.378	-44.205	-43.970	0.000	-0.023	-0.212	0.000
4	A	1	MET	0	0.022	0.007	6.351	2.726	2.726	0.000	0.000	0.000	0.000
5	A	2	GLY	0	-0.003	-0.004	10.100	-0.628	-0.628	0.000	0.000	0.000	0.000
6	A	3	LEU	0	-0.021	0.006	11.711	0.691	0.691	0.000	0.000	0.000	0.000
7	A	4	SER	0	-0.003	0.003	12.755	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.921	0.955	14.450	14.839	14.839	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.009	-0.002	17.439	-0.402	-0.402	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.853	0.919	13.697	17.006	17.006	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.006	0.009	20.820	0.493	0.493	0.000	0.000	0.000	0.000
12	A	9	VAL	0	-0.004	0.004	23.662	-0.273	-0.273	0.000	0.000	0.000	0.000
13	A	10	PHE	0	-0.004	-0.011	23.984	0.319	0.319	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.056	0.005	28.646	0.007	0.007	0.000	0.000	0.000	0.000
15	A	12	ASP	0	-0.030	-0.045	32.226	0.065	0.065	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.044	0.012	35.212	0.001	0.001	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.744	-0.848	38.451	-7.066	-7.066	0.000	0.000	0.000	0.000
18	A	15	ASN	0	-0.043	-0.029	39.484	0.007	0.007	0.000	0.000	0.000	0.000
19	A	16	THR	0	-0.043	0.001	35.068	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.018	-0.015	35.746	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	18	ILE	0	0.017	0.012	39.611	0.143	0.143	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.823	-0.907	43.207	-6.560	-6.560	0.000	0.000	0.000	0.000
23	A	20	THR	0	0.010	-0.037	43.951	0.198	0.198	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.007	0.024	46.131	0.171	0.171	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.020	-0.029	47.973	0.153	0.153	0.000	0.000	0.000	0.000
26	A	23	ALA	0	-0.007	0.007	49.168	0.157	0.157	0.000	0.000	0.000	0.000
27	A	24	SER	0	0.001	-0.024	49.240	0.127	0.127	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.910	0.983	48.961	6.261	6.261	0.000	0.000	0.000	0.000
29	A	26	ARG	1	0.907	0.948	53.998	5.783	5.783	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.038	0.018	54.701	0.104	0.104	0.000	0.000	0.000	0.000
31	A	28	MET	0	-0.030	-0.006	54.486	0.115	0.115	0.000	0.000	0.000	0.000
32	A	29	LEU	0	0.004	0.006	57.671	0.093	0.093	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.824	-0.895	59.552	-4.915	-4.915	0.000	0.000	0.000	0.000
34	A	31	VAL	0	0.018	0.013	59.779	0.095	0.095	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.002	0.002	60.677	0.079	0.079	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.821	0.899	63.614	4.983	4.983	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.013	0.011	64.606	0.093	0.093	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.001	-0.001	64.414	0.083	0.083	0.000	0.000	0.000	0.000
39	A	36	GLN	0	-0.060	-0.040	66.984	0.095	0.095	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.106	-0.070	69.204	0.082	0.082	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.740	0.868	69.402	4.545	4.545	0.000	0.000	0.000	0.000
42	A	39	TYR	0	-0.036	-0.055	68.770	0.077	0.077	0.000	0.000	0.000	0.000
43	A	40	HIS	0	-0.053	-0.004	72.684	0.059	0.059	0.000	0.000	0.000	0.000
44	A	41	TYR	-1	-0.835	-0.935	67.474	-4.504	-4.504	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.877	0.912	70.777	4.420	4.420	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.834	-0.913	66.717	-4.615	-4.615	0.000	0.000	0.000	0.000
47	A	44	GLU	0	0.016	0.003	65.924	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.042	0.024	65.395	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.793	-0.902	62.035	-4.883	-4.883	0.000	0.000	0.000	0.000
50	A	47	ILE	0	0.001	0.011	61.090	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	48	ILE	0	-0.014	0.004	61.240	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	49	CYS	0	-0.033	-0.025	58.602	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	50	ASP	-1	-0.893	-0.948	56.726	-5.449	-5.449	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.812	0.893	56.069	4.896	4.896	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.039	0.021	54.960	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	53	GLN	0	-0.050	-0.018	51.752	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	54	VAL	0	-0.045	-0.013	51.464	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.816	0.886	51.736	5.205	5.205	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.002	-0.003	49.914	-0.108	-0.108	0.000	0.000	0.000	0.000
60	A	57	SER	0	-0.087	-0.047	47.246	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.806	0.890	47.004	6.015	6.015	0.000	0.000	0.000	0.000
62	A	59	GLU	-1	-0.723	-0.796	47.040	-6.153	-6.153	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.028	-0.014	45.996	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.013	0.011	41.042	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	62	HIS	0	0.021	0.004	36.625	-0.152	-0.152	0.000	0.000	0.000	0.000
66	A	63	PRO	0	0.007	0.020	39.112	0.174	0.174	0.000	0.000	0.000	0.000
67	A	64	TYR	0	0.013	0.007	41.980	0.039	0.039	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.022	-0.007	45.448	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	66	THR	0	0.003	-0.006	47.518	0.156	0.156	0.000	0.000	0.000	0.000
70	A	67	CYS	0	0.018	0.008	49.907	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.028	0.018	48.325	0.106	0.106	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.024	0.012	51.219	0.044	0.044	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.858	-0.912	53.964	-5.176	-5.176	0.000	0.000	0.000	0.000
74	A	71	VAL	0	-0.012	0.005	51.723	0.081	0.081	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.796	0.850	47.001	6.272	6.272	0.000	0.000	0.000	0.000
76	A	73	THR	0	-0.034	-0.026	54.770	0.072	0.072	0.000	0.000	0.000	0.000
77	A	74	SER	0	0.020	-0.013	57.508	0.115	0.115	0.000	0.000	0.000	0.000
78	A	75	HIS	0	-0.002	-0.014	51.716	0.127	0.127	0.000	0.000	0.000	0.000
79	A	76	TRP	0	0.034	-0.003	56.758	0.058	0.058	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.827	-0.913	60.216	-4.763	-4.763	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.849	-0.912	57.969	-5.263	-5.263	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.014	-0.003	59.705	0.053	0.053	0.000	0.000	0.000	0.000
83	A	80	ILE	0	0.010	0.007	61.736	0.052	0.052	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.028	-0.007	65.118	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.857	-0.915	60.537	-5.075	-5.075	0.000	0.000	0.000	0.000
86	A	83	THR	0	-0.106	-0.065	64.444	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	LYS	0	-0.034	-0.007	66.932	0.053	0.053	0.000	0.000	0.000	0.000
88	A	85	GLY	0	-0.039	0.004	69.096	0.079	0.079	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.020	-0.019	70.429	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	87	ALA	0	-0.026	-0.013	70.961	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	88	ASP	-1	-0.906	-0.932	66.797	-4.539	-4.539	0.000	0.000	0.000	0.000
92	A	89	ASN	0	0.028	-0.013	66.903	0.055	0.055	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.868	0.938	59.347	5.006	5.006	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.827	0.892	64.744	4.603	4.603	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.046	0.036	66.294	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	93	ALA	0	0.045	0.029	61.992	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.842	-0.911	61.293	-4.928	-4.928	0.000	0.000	0.000	0.000
98	A	95	GLU	-1	-0.794	-0.866	61.483	-4.651	-4.651	0.000	0.000	0.000	0.000
99	A	96	CYS	0	-0.032	-0.011	61.208	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	97	TYR	0	0.001	-0.002	53.102	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	98	PHE	0	0.022	-0.012	56.683	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	99	LEU	0	0.020	0.044	58.251	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	100	TRP	0	0.035	0.015	50.773	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.775	0.878	51.702	5.728	5.728	0.000	0.000	0.000	0.000
105	A	102	SER	0	-0.005	-0.025	53.619	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	103	THR	0	-0.045	-0.025	55.159	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	104	ARG	1	0.849	0.921	47.863	6.108	6.108	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.012	-0.013	48.951	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	106	GLN	0	-0.008	0.005	50.767	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	107	HIS	0	-0.028	-0.010	51.670	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	108	MET	0	-0.061	-0.005	46.643	-0.107	-0.107	0.000	0.000	0.000	0.000
112	A	109	ILE	0	0.037	0.018	46.680	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.003	0.013	40.251	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.020	0.013	43.338	0.139	0.139	0.000	0.000	0.000	0.000
115	A	112	ASP	-1	-0.814	-0.920	42.757	-6.789	-6.789	0.000	0.000	0.000	0.000
116	A	113	ASP	-1	-0.861	-0.930	41.204	-7.398	-7.398	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.006	-0.006	37.968	-0.247	-0.247	0.000	0.000	0.000	0.000
118	A	115	LYS	1	0.853	0.933	37.977	6.580	6.580	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.030	0.007	38.491	-0.164	-0.164	0.000	0.000	0.000	0.000
120	A	117	MET	0	0.026	0.019	33.326	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	118	LEU	0	-0.005	-0.005	33.593	-0.289	-0.289	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.039	-0.043	33.738	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-1.007	-1.014	32.173	-9.269	-9.269	0.000	0.000	0.000	0.000
124	A	121	LEU	0	0.083	0.034	28.587	-0.213	-0.213	0.000	0.000	0.000	0.000
125	A	122	ARG	1	0.815	0.920	28.694	8.626	8.626	0.000	0.000	0.000	0.000
126	A	123	LYS	1	0.814	0.916	29.350	9.010	9.010	0.000	0.000	0.000	0.000
127	A	124	GLU	-1	-0.993	-0.988	25.695	-11.003	-11.003	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.058	-0.028	23.157	-0.607	-0.607	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.936	0.971	24.521	11.291	11.291	0.000	0.000	0.000	0.000
130	A	127	LEU	0	-0.004	0.006	26.475	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.017	0.000	27.576	0.194	0.194	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.026	-0.001	30.352	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	130	LEU	0	0.034	0.006	29.137	0.077	0.077	0.000	0.000	0.000	0.000
134	A	131	THR	0	-0.058	-0.026	32.843	0.118	0.118	0.000	0.000	0.000	0.000
135	A	132	ASN	0	0.056	0.009	35.520	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	133	GLY	0	0.016	0.011	37.903	0.131	0.131	0.000	0.000	0.000	0.000
137	A	134	ASP	-1	-0.760	-0.863	40.987	-6.624	-6.624	0.000	0.000	0.000	0.000
138	A	135	ARG	1	0.890	0.921	41.923	6.913	6.913	0.000	0.000	0.000	0.000
139	A	136	GLN	0	-0.051	-0.024	43.415	0.002	0.002	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.020	-0.050	45.578	0.060	0.060	0.000	0.000	0.000	0.000
141	A	138	GLN	0	0.011	0.015	40.213	0.188	0.188	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.882	0.932	42.375	6.765	6.765	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.765	-0.862	43.921	-5.991	-5.991	0.000	0.000	0.000	0.000
144	A	141	LYS	1	0.784	0.856	43.269	6.980	6.980	0.000	0.000	0.000	0.000
145	A	142	ILE	0	-0.009	-0.006	39.244	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	143	GLU	-1	-0.901	-0.951	42.883	-6.548	-6.548	0.000	0.000	0.000	0.000
147	A	144	ALA	0	-0.028	0.002	45.843	0.058	0.058	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.107	-0.045	43.162	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	146	ALA	0	-0.006	0.003	44.446	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	147	CYS	0	0.009	0.006	39.488	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.058	0.007	38.532	-0.229	-0.229	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.035	-0.008	37.876	-0.188	-0.188	0.000	0.000	0.000	0.000
153	A	150	TYR	0	0.006	-0.007	36.086	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	151	PHE	0	-0.005	-0.003	32.421	-0.238	-0.238	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.826	-0.916	29.210	-9.693	-9.693	0.000	0.000	0.000	0.000
156	A	153	ALA	0	-0.004	0.004	29.996	0.038	0.038	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.004	-0.013	31.979	0.028	0.028	0.000	0.000	0.000	0.000
158	A	155	VAL	0	0.003	0.006	30.678	0.034	0.034	0.000	0.000	0.000	0.000
159	A	156	ILE	0	0.001	0.004	33.999	0.011	0.011	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.036	0.001	35.885	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	158	GLY	0	-0.010	-0.001	36.881	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.918	-0.956	37.647	-7.310	-7.310	0.000	0.000	0.000	0.000
163	A	160	GLN	0	-0.027	-0.005	33.369	-0.270	-0.270	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.847	0.915	31.547	9.032	9.032	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.783	-0.867	31.408	-9.009	-9.009	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-0.825	-0.901	33.945	-7.797	-7.797	0.000	0.000	0.000	0.000
167	A	164	LYS	1	0.787	0.923	31.273	8.638	8.638	0.000	0.000	0.000	0.000
168	A	165	PRO	0	0.027	0.022	30.749	0.257	0.257	0.000	0.000	0.000	0.000
169	A	166	ALA	0	0.017	0.009	29.620	-0.331	-0.331	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.030	0.003	24.764	0.005	0.005	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.037	-0.054	26.028	-0.274	-0.274	0.000	0.000	0.000	0.000
172	A	169	ILE	0	0.016	0.014	27.579	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	170	PHE	0	0.034	0.018	24.916	0.016	0.016	0.000	0.000	0.000	0.000
174	A	171	TYR	0	0.015	0.008	20.887	-0.371	-0.371	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.061	0.040	24.043	-0.382	-0.382	0.000	0.000	0.000	0.000
176	A	173	CYS	0	-0.047	-0.022	26.457	0.155	0.155	0.000	0.000	0.000	0.000
177	A	174	CYS	0	-0.077	-0.033	20.810	-0.193	-0.193	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.892	-0.945	22.126	-12.174	-12.174	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.082	-0.046	23.615	0.073	0.073	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.049	-0.027	23.877	0.214	0.214	0.000	0.000	0.000	0.000
181	A	178	GLY	0	-0.028	0.006	21.424	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.080	-0.029	18.528	-0.700	-0.700	0.000	0.000	0.000	0.000
183	A	180	GLN	0	0.011	-0.008	14.182	-0.403	-0.403	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.092	0.038	17.284	0.148	0.148	0.000	0.000	0.000	0.000
185	A	182	GLY	0	0.045	0.025	15.416	0.307	0.307	0.000	0.000	0.000	0.000
186	A	183	ASP	-1	-0.842	-0.919	15.485	-17.179	-17.179	0.000	0.000	0.000	0.000
187	A	184	CYS	0	-0.032	-0.010	17.883	0.657	0.657	0.000	0.000	0.000	0.000
188	A	185	VAL	0	-0.004	-0.006	21.476	-0.195	-0.195	0.000	0.000	0.000	0.000
189	A	186	MET	0	-0.029	0.013	24.235	0.255	0.255	0.000	0.000	0.000	0.000
190	A	187	VAL	0	0.006	-0.005	27.464	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	188	GLY	0	0.012	-0.002	30.792	0.190	0.190	0.000	0.000	0.000	0.000
192	A	189	ASP	-1	-0.770	-0.871	34.043	-7.866	-7.866	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.025	-0.005	36.013	0.163	0.163	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.016	-0.016	33.206	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.877	-0.957	32.753	-9.015	-9.015	0.000	0.000	0.000	0.000
196	A	193	THR	0	0.016	-0.010	33.578	0.074	0.074	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.737	-0.837	31.352	-8.938	-8.938	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.037	0.000	28.908	-0.388	-0.388	0.000	0.000	0.000	0.000
199	A	196	GLN	0	0.041	0.004	27.721	-0.317	-0.317	0.000	0.000	0.000	0.000
200	A	197	GLY	0	0.031	0.009	27.736	-0.244	-0.244	0.000	0.000	0.000	0.000
201	A	198	GLY	0	-0.005	-0.003	25.387	-0.318	-0.318	0.000	0.000	0.000	0.000
202	A	199	LEU	0	-0.067	-0.029	23.587	-0.554	-0.554	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.039	-0.025	22.987	-0.532	-0.532	0.000	0.000	0.000	0.000
204	A	201	ALA	0	-0.026	-0.010	22.689	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	202	GLY	0	-0.010	0.006	19.137	-0.454	-0.454	0.000	0.000	0.000	0.000
206	A	203	LEU	0	-0.066	-0.038	18.760	-0.526	-0.526	0.000	0.000	0.000	0.000
207	A	204	LYS	1	0.809	0.938	15.725	16.731	16.731	0.000	0.000	0.000	0.000
208	A	205	ALA	0	-0.023	-0.021	19.611	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	206	THR	0	0.028	0.023	23.106	0.216	0.216	0.000	0.000	0.000	0.000
210	A	207	VAL	0	-0.019	-0.015	26.651	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	TRP	0	-0.004	-0.026	29.698	0.155	0.155	0.000	0.000	0.000	0.000
212	A	209	ILE	0	-0.009	-0.014	33.120	0.035	0.035	0.000	0.000	0.000	0.000
213	A	210	ASN	0	0.025	0.002	36.174	0.383	0.383	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.982	0.990	38.727	7.090	7.090	0.000	0.000	0.000	0.000
215	A	212	SER	0	-0.062	-0.032	41.625	0.166	0.166	0.000	0.000	0.000	0.000
216	A	213	GLY	0	0.021	0.018	39.699	0.098	0.098	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.918	0.962	40.038	6.954	6.954	0.000	0.000	0.000	0.000
218	A	215	VAL	0	0.047	0.028	36.625	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.036	-0.020	36.965	0.270	0.270	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.006	-0.006	39.023	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	218	THR	0	-0.018	-0.009	39.488	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	219	SER	0	0.004	-0.004	34.921	-0.125	-0.125	0.000	0.000	0.000	0.000
223	A	220	SER	0	-0.016	-0.012	33.969	0.232	0.232	0.000	0.000	0.000	0.000
224	A	221	PRO	0	0.035	0.030	30.687	-0.216	-0.216	0.000	0.000	0.000	0.000
225	A	222	MET	0	-0.007	0.005	27.133	0.321	0.321	0.000	0.000	0.000	0.000
226	A	223	PRO	0	-0.011	-0.012	28.096	-0.321	-0.321	0.000	0.000	0.000	0.000
227	A	224	HIS	0	-0.033	-0.021	22.510	-0.533	-0.533	0.000	0.000	0.000	0.000
228	A	225	TYR	0	0.012	0.005	24.363	-0.322	-0.322	0.000	0.000	0.000	0.000
229	A	226	MET	0	-0.017	0.012	29.390	0.178	0.178	0.000	0.000	0.000	0.000
230	A	227	VAL	0	-0.002	0.016	32.518	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	228	SER	0	-0.012	-0.011	35.268	0.240	0.240	0.000	0.000	0.000	0.000
232	A	229	SER	0	-0.043	-0.036	37.429	0.204	0.204	0.000	0.000	0.000	0.000
233	A	230	VAL	0	0.054	0.022	34.573	-0.227	-0.227	0.000	0.000	0.000	0.000
234	A	231	LEU	0	-0.003	-0.009	34.305	-0.247	-0.247	0.000	0.000	0.000	0.000
235	A	232	GLU	-1	-0.796	-0.902	33.910	-8.545	-8.545	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.023	-0.002	28.459	-0.301	-0.301	0.000	0.000	0.000	0.000
237	A	234	PRO	0	0.049	0.018	29.209	-0.435	-0.435	0.000	0.000	0.000	0.000
238	A	235	ALA	0	0.043	0.035	28.534	-0.382	-0.382	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.015	0.005	27.297	-0.425	-0.425	0.000	0.000	0.000	0.000
240	A	237	LEU	0	0.002	0.002	24.641	-0.582	-0.582	0.000	0.000	0.000	0.000
241	A	238	GLN	0	0.051	0.024	23.573	-0.553	-0.553	0.000	0.000	0.000	0.000
242	A	239	SER	0	-0.017	-0.023	23.874	-0.456	-0.456	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.081	-0.045	20.072	-0.619	-0.619	0.000	0.000	0.000	0.000
244	A	241	ASP	-1	-0.828	-0.916	19.460	-14.631	-14.631	0.000	0.000	0.000	0.000
245	A	242	CYS	0	-0.073	-0.036	19.023	-0.694	-0.694	0.000	0.000	0.000	0.000
246	A	243	LYS	1	0.874	0.946	17.912	13.849	13.849	0.000	0.000	0.000	0.000
247	A	244	VAL	0	-0.008	-0.006	14.075	-0.791	-0.791	0.000	0.000	0.000	0.000
248	A	245	SER	0	-0.052	-0.018	12.187	0.606	0.606	0.000	0.000	0.000	0.000
249	A	246	MET	0	-0.033	-0.019	7.256	0.361	0.361	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)