FMO DATABASE

FMODB ID: 5G4VZ

Calculation Name: 1C8Z-A-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C8Z

Chain ID: A

ChEMBL ID:

UniProt ID: P50586

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3641289.63767
FMO2-HF: Nuclear repulsion	3534897.501602
FMO2-HF: Total energy	-106392.136067
FMO2-MP2: Total energy	-106697.839945

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:241:GLY)

Summations of interaction energy for fragment #1(A:241: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.
-12.718	-11.558	-0.009	-0.565	-0.587	-0.003

Interaction energy analysis for fragmet #1(A:241:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.896

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	243	VAL	0	0.023	0.003	3.840	1.582	2.742	-0.009	-0.565	-0.587	-0.003
4	A	244	ASP	-1	-0.854	-0.911	5.765	-28.130	-28.130	0.000	0.000	0.000	0.000
5	A	245	ILE	0	-0.067	-0.049	9.116	3.751	3.751	0.000	0.000	0.000	0.000
6	A	246	GLU	-1	-0.838	-0.910	11.217	-17.858	-17.858	0.000	0.000	0.000	0.000
7	A	247	VAL	0	-0.043	-0.032	14.149	0.494	0.494	0.000	0.000	0.000	0.000
8	A	248	GLN	0	-0.009	0.005	17.483	0.353	0.353	0.000	0.000	0.000	0.000
9	A	249	ASP	-1	-0.804	-0.891	20.609	-11.830	-11.830	0.000	0.000	0.000	0.000
10	A	250	LEU	0	0.012	-0.014	21.718	-0.580	-0.580	0.000	0.000	0.000	0.000
11	A	251	GLU	-1	-0.946	-0.985	23.506	-10.929	-10.929	0.000	0.000	0.000	0.000
12	A	252	GLU	-1	-0.848	-0.915	19.845	-16.218	-16.218	0.000	0.000	0.000	0.000
13	A	253	PHE	0	0.022	0.011	15.127	-0.425	-0.425	0.000	0.000	0.000	0.000
14	A	254	ALA	0	-0.040	-0.016	20.100	-0.409	-0.409	0.000	0.000	0.000	0.000
15	A	255	LEU	0	0.021	0.004	22.648	0.117	0.117	0.000	0.000	0.000	0.000
16	A	256	ARG	1	0.878	0.931	15.240	18.626	18.626	0.000	0.000	0.000	0.000
17	A	257	PRO	0	-0.053	-0.027	18.111	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	258	ALA	0	0.027	0.009	13.363	-0.683	-0.683	0.000	0.000	0.000	0.000
19	A	259	PRO	0	0.033	0.002	11.201	0.781	0.781	0.000	0.000	0.000	0.000
20	A	260	GLN	0	0.007	-0.002	11.832	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	261	GLY	0	0.010	0.011	9.037	-0.513	-0.513	0.000	0.000	0.000	0.000
22	A	262	ILE	0	-0.042	-0.019	7.000	-5.209	-5.209	0.000	0.000	0.000	0.000
23	A	263	THR	0	-0.037	-0.034	8.197	2.497	2.497	0.000	0.000	0.000	0.000
24	A	264	ILE	0	-0.022	-0.002	9.614	-2.247	-2.247	0.000	0.000	0.000	0.000
25	A	265	LYS	1	1.004	1.005	8.114	36.614	36.614	0.000	0.000	0.000	0.000
26	A	266	CYS	0	-0.022	0.009	13.321	0.408	0.408	0.000	0.000	0.000	0.000
27	A	267	ARG	1	0.881	0.934	16.970	17.434	17.434	0.000	0.000	0.000	0.000
28	A	268	ILE	0	-0.004	0.000	20.151	0.312	0.312	0.000	0.000	0.000	0.000
29	A	269	THR	0	-0.019	-0.005	23.739	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	270	ARG	1	0.783	0.865	26.701	10.122	10.122	0.000	0.000	0.000	0.000
31	A	271	ASP	-1	-0.778	-0.900	30.444	-9.326	-9.326	0.000	0.000	0.000	0.000
32	A	272	LYS	1	0.884	0.945	32.001	9.007	9.007	0.000	0.000	0.000	0.000
33	A	273	LYS	1	0.701	0.782	34.872	8.016	8.016	0.000	0.000	0.000	0.000
34	A	274	GLY	0	0.051	0.031	36.825	0.159	0.159	0.000	0.000	0.000	0.000
35	A	275	MET	0	-0.045	-0.011	37.592	0.124	0.124	0.000	0.000	0.000	0.000
36	A	276	ASP	-1	-0.721	-0.855	40.589	-7.625	-7.625	0.000	0.000	0.000	0.000
37	A	277	ARG	0	0.039	0.046	43.445	0.029	0.029	0.000	0.000	0.000	0.000
38	A	278	GLY	0	0.001	-0.009	44.715	0.079	0.079	0.000	0.000	0.000	0.000
39	A	279	MET	0	-0.061	0.010	40.796	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	280	PHE	0	0.001	-0.005	38.038	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	281	PRO	0	0.067	0.041	34.110	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	282	THR	0	-0.062	-0.039	31.741	0.076	0.076	0.000	0.000	0.000	0.000
43	A	283	TYR	0	0.017	0.005	28.065	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	284	PHE	0	0.015	-0.008	26.540	0.066	0.066	0.000	0.000	0.000	0.000
45	A	285	LEU	0	-0.009	0.006	20.278	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	286	HIS	0	0.019	-0.009	20.392	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	287	LEU	0	0.048	0.019	13.373	-0.340	-0.340	0.000	0.000	0.000	0.000
48	A	288	ASP	-1	-0.845	-0.920	14.771	-18.816	-18.816	0.000	0.000	0.000	0.000
49	A	289	ARG	1	0.861	0.933	12.219	20.819	20.819	0.000	0.000	0.000	0.000
50	A	290	GLU	-1	-0.839	-0.903	6.584	-47.833	-47.833	0.000	0.000	0.000	0.000
51	A	291	ASP	-1	-0.814	-0.899	10.998	-21.339	-21.339	0.000	0.000	0.000	0.000
52	A	292	GLY	0	-0.009	-0.004	13.062	1.771	1.771	0.000	0.000	0.000	0.000
53	A	293	LYS	1	0.825	0.907	15.737	20.532	20.532	0.000	0.000	0.000	0.000
54	A	294	LYS	1	0.847	0.907	16.707	16.676	16.676	0.000	0.000	0.000	0.000
55	A	295	VAL	0	0.009	0.009	17.244	0.331	0.331	0.000	0.000	0.000	0.000
56	A	296	PHE	0	-0.012	0.004	19.629	-0.253	-0.253	0.000	0.000	0.000	0.000
57	A	297	LEU	0	-0.015	-0.001	17.879	-0.182	-0.182	0.000	0.000	0.000	0.000
58	A	298	LEU	0	0.027	0.006	22.388	0.522	0.522	0.000	0.000	0.000	0.000
59	A	299	ALA	0	0.006	0.015	25.522	-0.113	-0.113	0.000	0.000	0.000	0.000
60	A	300	GLY	0	0.021	0.005	28.724	0.119	0.119	0.000	0.000	0.000	0.000
61	A	301	ARG	1	0.822	0.925	30.587	8.630	8.630	0.000	0.000	0.000	0.000
62	A	302	LYS	1	0.834	0.938	34.223	8.741	8.741	0.000	0.000	0.000	0.000
63	A	303	ARG	1	0.909	0.925	36.990	8.455	8.455	0.000	0.000	0.000	0.000
64	A	304	LYS	1	0.936	0.977	40.229	6.692	6.692	0.000	0.000	0.000	0.000
65	A	305	LYS	1	0.960	0.999	42.005	7.240	7.240	0.000	0.000	0.000	0.000
66	A	306	SER	0	-0.024	-0.034	44.011	0.144	0.144	0.000	0.000	0.000	0.000
67	A	307	LYS	1	0.988	0.983	46.763	6.738	6.738	0.000	0.000	0.000	0.000
68	A	308	THR	0	0.000	-0.002	42.176	0.089	0.089	0.000	0.000	0.000	0.000
69	A	309	SER	0	-0.010	-0.007	40.389	0.072	0.072	0.000	0.000	0.000	0.000
70	A	310	ASN	0	0.027	0.027	37.602	0.029	0.029	0.000	0.000	0.000	0.000
71	A	311	TYR	0	0.022	-0.020	33.095	0.046	0.046	0.000	0.000	0.000	0.000
72	A	312	LEU	0	-0.059	-0.016	34.432	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	313	ILE	0	0.032	0.008	27.642	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	314	SER	0	0.021	0.003	30.008	0.029	0.029	0.000	0.000	0.000	0.000
75	A	315	VAL	0	0.091	0.045	26.100	-0.346	-0.346	0.000	0.000	0.000	0.000
76	A	316	ASP	-1	-0.804	-0.900	28.426	-9.717	-9.717	0.000	0.000	0.000	0.000
77	A	317	PRO	0	0.005	-0.012	29.103	0.305	0.305	0.000	0.000	0.000	0.000
78	A	318	THR	0	-0.017	0.016	31.836	0.291	0.291	0.000	0.000	0.000	0.000
79	A	319	ASP	-1	-0.841	-0.925	34.934	-8.207	-8.207	0.000	0.000	0.000	0.000
80	A	320	LEU	0	-0.022	-0.001	32.262	0.279	0.279	0.000	0.000	0.000	0.000
81	A	321	SER	0	-0.032	-0.037	34.930	0.125	0.125	0.000	0.000	0.000	0.000
82	A	322	ARG	1	0.840	0.923	37.143	8.632	8.632	0.000	0.000	0.000	0.000
83	A	323	GLY	0	-0.013	-0.019	40.030	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	324	GLY	0	0.034	0.041	39.321	0.124	0.124	0.000	0.000	0.000	0.000
85	A	325	ASP	-1	-0.976	-0.992	38.417	-8.052	-8.052	0.000	0.000	0.000	0.000
86	A	326	SER	0	0.047	0.038	34.765	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	327	TYR	0	-0.061	-0.041	33.077	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	328	ILE	0	0.063	0.053	26.803	0.151	0.151	0.000	0.000	0.000	0.000
89	A	329	GLY	0	0.025	0.006	30.193	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	330	LYS	1	0.820	0.925	31.151	8.729	8.729	0.000	0.000	0.000	0.000
91	A	331	LEU	0	0.013	0.037	30.914	0.032	0.032	0.000	0.000	0.000	0.000
92	A	332	ARG	1	0.887	0.940	33.350	8.376	8.376	0.000	0.000	0.000	0.000
93	A	333	SER	0	0.088	0.040	35.930	-0.248	-0.248	0.000	0.000	0.000	0.000
94	A	334	ASN	0	-0.013	-0.012	37.979	0.150	0.150	0.000	0.000	0.000	0.000
95	A	335	LEU	0	-0.006	-0.016	40.874	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	336	MET	0	0.000	0.003	42.011	0.082	0.082	0.000	0.000	0.000	0.000
97	A	337	GLY	0	0.117	0.076	38.262	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	338	THR	0	-0.014	-0.017	37.047	-0.122	-0.122	0.000	0.000	0.000	0.000
99	A	339	LYS	1	0.828	0.897	36.158	8.272	8.272	0.000	0.000	0.000	0.000
100	A	340	PHE	0	0.000	-0.005	32.927	0.143	0.143	0.000	0.000	0.000	0.000
101	A	341	THR	0	-0.017	-0.007	33.377	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	342	VAL	0	0.003	0.005	28.414	0.138	0.138	0.000	0.000	0.000	0.000
103	A	343	TYR	0	-0.062	-0.038	31.514	0.083	0.083	0.000	0.000	0.000	0.000
104	A	344	ASP	-1	-0.692	-0.832	31.060	-9.886	-9.886	0.000	0.000	0.000	0.000
105	A	345	ASN	0	-0.042	-0.047	32.240	0.250	0.250	0.000	0.000	0.000	0.000
106	A	346	GLY	0	0.043	0.035	34.991	0.229	0.229	0.000	0.000	0.000	0.000
107	A	347	VAL	0	0.001	-0.009	37.119	0.114	0.114	0.000	0.000	0.000	0.000
108	A	348	ASN	0	-0.023	-0.031	40.612	-0.135	-0.135	0.000	0.000	0.000	0.000
109	A	349	PRO	0	0.097	0.049	40.630	0.202	0.202	0.000	0.000	0.000	0.000
110	A	350	GLN	0	-0.036	-0.019	43.706	0.184	0.184	0.000	0.000	0.000	0.000
111	A	351	LYS	1	0.839	0.907	45.702	6.816	6.816	0.000	0.000	0.000	0.000
112	A	352	ALA	0	0.037	0.041	44.701	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	353	SER	0	0.044	0.037	46.515	0.099	0.099	0.000	0.000	0.000	0.000
114	A	354	SER	0	0.057	0.014	47.852	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	355	SER	0	0.060	0.026	48.441	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	356	THR	0	-0.055	-0.027	42.789	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	357	LEU	0	-0.053	-0.033	43.806	-0.196	-0.196	0.000	0.000	0.000	0.000
118	A	358	GLU	-1	-0.837	-0.918	45.275	-6.697	-6.697	0.000	0.000	0.000	0.000
119	A	359	SER	0	-0.067	-0.030	40.500	-0.145	-0.145	0.000	0.000	0.000	0.000
120	A	360	GLY	0	0.038	0.036	38.367	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	361	THR	0	0.027	0.002	38.050	0.102	0.102	0.000	0.000	0.000	0.000
122	A	362	LEU	0	-0.055	-0.020	38.897	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	363	ARG	1	0.858	0.948	35.874	8.145	8.145	0.000	0.000	0.000	0.000
124	A	364	GLN	0	0.002	-0.016	30.680	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	365	GLU	-1	-0.860	-0.949	32.718	-8.880	-8.880	0.000	0.000	0.000	0.000
126	A	366	LEU	0	0.008	0.002	27.280	-0.193	-0.193	0.000	0.000	0.000	0.000
127	A	367	ALA	0	0.034	0.005	26.800	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	368	ALA	0	-0.023	-0.005	28.863	0.443	0.443	0.000	0.000	0.000	0.000
129	A	369	VAL	0	0.010	0.017	28.763	-0.333	-0.333	0.000	0.000	0.000	0.000
130	A	370	CYS	0	-0.067	0.007	31.345	0.528	0.528	0.000	0.000	0.000	0.000
131	A	371	TYR	0	0.017	-0.008	29.880	-0.271	-0.271	0.000	0.000	0.000	0.000
132	A	372	GLU	-1	-0.748	-0.863	34.358	-8.051	-8.051	0.000	0.000	0.000	0.000
133	A	373	THR	0	-0.069	-0.068	36.862	0.068	0.068	0.000	0.000	0.000	0.000
134	A	374	ASN	0	-0.056	-0.035	40.170	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	375	VAL	0	0.054	0.038	41.612	0.104	0.104	0.000	0.000	0.000	0.000
136	A	376	LEU	0	0.053	0.010	44.175	0.095	0.095	0.000	0.000	0.000	0.000
137	A	377	GLY	0	-0.008	0.006	46.143	0.047	0.047	0.000	0.000	0.000	0.000
138	A	378	PHE	0	0.012	0.005	36.926	0.048	0.048	0.000	0.000	0.000	0.000
139	A	379	LYS	1	0.886	0.940	40.638	7.282	7.282	0.000	0.000	0.000	0.000
140	A	380	GLY	0	0.064	0.041	36.579	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	381	PRO	0	-0.014	-0.002	31.765	0.134	0.134	0.000	0.000	0.000	0.000
142	A	382	ARG	1	0.895	0.943	33.408	8.806	8.806	0.000	0.000	0.000	0.000
143	A	383	LYS	1	0.913	0.962	30.584	9.961	9.961	0.000	0.000	0.000	0.000
144	A	384	MET	0	-0.032	-0.010	27.031	0.220	0.220	0.000	0.000	0.000	0.000
145	A	385	SER	0	-0.010	-0.009	29.391	-0.248	-0.248	0.000	0.000	0.000	0.000
146	A	386	VAL	0	-0.017	-0.010	24.952	0.191	0.191	0.000	0.000	0.000	0.000
147	A	387	ILE	0	-0.004	0.006	27.537	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	388	VAL	0	0.003	-0.007	24.071	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	389	PRO	0	0.022	0.007	27.041	0.166	0.166	0.000	0.000	0.000	0.000
150	A	390	GLY	0	0.022	0.031	26.310	-0.457	-0.457	0.000	0.000	0.000	0.000
151	A	391	MET	0	-0.051	-0.007	20.609	0.082	0.082	0.000	0.000	0.000	0.000
152	A	392	ASN	0	0.063	0.027	24.871	-0.139	-0.139	0.000	0.000	0.000	0.000
153	A	393	MET	0	0.023	0.002	24.083	-0.385	-0.385	0.000	0.000	0.000	0.000
154	A	394	VAL	0	-0.017	-0.005	22.673	-0.413	-0.413	0.000	0.000	0.000	0.000
155	A	395	HIS	1	0.837	0.925	18.703	15.195	15.195	0.000	0.000	0.000	0.000
156	A	396	GLU	-1	-0.869	-0.934	20.400	-13.756	-13.756	0.000	0.000	0.000	0.000
157	A	397	ARG	1	0.850	0.902	22.601	13.653	13.653	0.000	0.000	0.000	0.000
158	A	398	VAL	0	0.003	0.003	25.596	0.273	0.273	0.000	0.000	0.000	0.000
159	A	399	CYS	0	-0.053	-0.030	29.155	0.105	0.105	0.000	0.000	0.000	0.000
160	A	400	ILE	0	0.041	0.034	31.166	0.363	0.363	0.000	0.000	0.000	0.000
161	A	401	ARG	1	0.917	0.949	32.438	9.410	9.410	0.000	0.000	0.000	0.000
162	A	402	PRO	0	-0.045	-0.006	35.877	0.183	0.183	0.000	0.000	0.000	0.000
163	A	403	ARG	1	0.907	0.938	38.929	7.642	7.642	0.000	0.000	0.000	0.000
164	A	404	ASN	0	-0.056	-0.044	42.181	0.183	0.183	0.000	0.000	0.000	0.000
165	A	405	GLU	-1	-0.878	-0.944	41.881	-7.073	-7.073	0.000	0.000	0.000	0.000
166	A	406	HIS	0	-0.001	-0.004	41.533	-0.275	-0.275	0.000	0.000	0.000	0.000
167	A	407	GLU	-1	-0.859	-0.908	39.100	-7.960	-7.960	0.000	0.000	0.000	0.000
168	A	408	THR	0	-0.027	-0.010	37.077	-0.300	-0.300	0.000	0.000	0.000	0.000
169	A	409	LEU	0	0.006	0.000	30.494	0.039	0.039	0.000	0.000	0.000	0.000
170	A	410	LEU	0	-0.030	-0.019	34.314	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	411	ALA	0	0.030	0.027	36.392	0.066	0.066	0.000	0.000	0.000	0.000
172	A	412	ARG	1	0.855	0.923	34.644	8.962	8.962	0.000	0.000	0.000	0.000
173	A	413	TRP	0	-0.038	-0.033	33.207	0.150	0.150	0.000	0.000	0.000	0.000
174	A	414	GLN	0	-0.042	-0.016	35.377	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	415	ASN	0	-0.043	-0.038	38.839	0.188	0.188	0.000	0.000	0.000	0.000
176	A	416	LYS	1	0.930	0.975	36.729	8.422	8.422	0.000	0.000	0.000	0.000
177	A	417	ASN	0	0.028	0.031	37.103	0.017	0.017	0.000	0.000	0.000	0.000
178	A	418	THR	0	-0.007	-0.035	32.133	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	419	GLU	-1	-0.861	-0.891	31.745	-9.318	-9.318	0.000	0.000	0.000	0.000
180	A	420	SER	0	-0.037	-0.035	31.367	-0.280	-0.280	0.000	0.000	0.000	0.000
181	A	421	ILE	0	-0.057	-0.034	29.562	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	422	ILE	0	0.004	0.006	23.404	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	423	GLU	-1	-0.887	-0.937	27.348	-9.952	-9.952	0.000	0.000	0.000	0.000
184	A	424	LEU	0	-0.009	-0.008	22.348	-0.377	-0.377	0.000	0.000	0.000	0.000
185	A	425	GLN	0	0.030	0.024	25.286	1.032	1.032	0.000	0.000	0.000	0.000
186	A	426	ASN	0	0.043	0.017	24.835	-0.427	-0.427	0.000	0.000	0.000	0.000
187	A	427	LYS	1	0.869	0.936	20.077	15.670	15.670	0.000	0.000	0.000	0.000
188	A	428	THR	0	-0.016	-0.022	24.690	0.147	0.147	0.000	0.000	0.000	0.000
189	A	429	PRO	0	-0.030	0.002	26.956	-0.227	-0.227	0.000	0.000	0.000	0.000
190	A	430	VAL	0	0.029	0.004	27.275	0.442	0.442	0.000	0.000	0.000	0.000
191	A	431	TRP	0	-0.044	-0.029	29.733	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	432	ASN	0	-0.027	-0.013	28.277	0.099	0.099	0.000	0.000	0.000	0.000
193	A	433	ASP	-1	-0.825	-0.915	31.707	-8.489	-8.489	0.000	0.000	0.000	0.000
194	A	434	ASP	-1	-0.888	-0.930	31.805	-9.532	-9.532	0.000	0.000	0.000	0.000
195	A	435	THR	0	-0.084	-0.067	29.878	0.014	0.014	0.000	0.000	0.000	0.000
196	A	436	GLN	0	-0.065	-0.024	33.250	0.319	0.319	0.000	0.000	0.000	0.000
197	A	437	SER	0	-0.012	0.009	32.190	0.041	0.041	0.000	0.000	0.000	0.000
198	A	438	TYR	0	0.017	0.003	30.963	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	439	VAL	0	-0.014	-0.002	25.395	-0.193	-0.193	0.000	0.000	0.000	0.000
200	A	440	LEU	0	-0.037	-0.010	22.808	0.011	0.011	0.000	0.000	0.000	0.000
201	A	441	ASN	0	0.031	0.008	19.644	-0.246	-0.246	0.000	0.000	0.000	0.000
202	A	442	PHE	0	0.022	0.012	18.191	-0.749	-0.749	0.000	0.000	0.000	0.000
203	A	443	HIS	0	-0.044	-0.020	12.340	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	444	GLY	0	0.050	0.032	15.383	-0.390	-0.390	0.000	0.000	0.000	0.000
205	A	445	ARG	1	0.870	0.935	17.911	15.718	15.718	0.000	0.000	0.000	0.000
206	A	446	VAL	0	0.064	0.029	20.625	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	447	THR	0	0.002	0.004	22.198	0.119	0.119	0.000	0.000	0.000	0.000
208	A	448	GLN	0	0.026	0.014	24.734	0.099	0.099	0.000	0.000	0.000	0.000
209	A	449	ALA	0	0.002	-0.005	27.322	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	450	SER	0	-0.014	-0.010	28.081	0.489	0.489	0.000	0.000	0.000	0.000
211	A	451	VAL	0	-0.015	-0.010	28.333	-0.367	-0.367	0.000	0.000	0.000	0.000
212	A	452	LYS	1	0.810	0.886	28.238	9.370	9.370	0.000	0.000	0.000	0.000
213	A	453	ASN	0	-0.046	-0.010	24.714	-0.749	-0.749	0.000	0.000	0.000	0.000
214	A	454	PHE	0	0.029	0.003	23.605	0.292	0.292	0.000	0.000	0.000	0.000
215	A	455	GLN	0	-0.010	-0.015	18.593	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	456	ILE	0	-0.038	-0.022	20.704	0.804	0.804	0.000	0.000	0.000	0.000
217	A	457	ILE	0	0.001	0.017	20.045	-0.890	-0.890	0.000	0.000	0.000	0.000
218	A	458	HIS	0	0.083	0.030	21.469	0.371	0.371	0.000	0.000	0.000	0.000
219	A	459	GLY	0	-0.030	-0.022	23.339	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	460	ASN	0	-0.046	-0.034	25.347	0.324	0.324	0.000	0.000	0.000	0.000
221	A	461	ASP	-1	-0.822	-0.909	18.819	-16.594	-16.594	0.000	0.000	0.000	0.000
222	A	462	PRO	0	-0.001	-0.016	20.855	-0.415	-0.415	0.000	0.000	0.000	0.000
223	A	463	ASP	-1	-0.865	-0.922	17.442	-15.983	-15.983	0.000	0.000	0.000	0.000
224	A	464	TYR	0	-0.075	-0.038	13.323	-1.862	-1.862	0.000	0.000	0.000	0.000
225	A	465	ILE	0	-0.032	-0.016	15.491	1.074	1.074	0.000	0.000	0.000	0.000
226	A	466	VAL	0	-0.006	0.009	15.495	-1.203	-1.203	0.000	0.000	0.000	0.000
227	A	467	MET	0	-0.032	-0.021	17.102	-0.338	-0.338	0.000	0.000	0.000	0.000
228	A	468	GLN	0	0.016	0.024	15.635	1.063	1.063	0.000	0.000	0.000	0.000
229	A	469	PHE	0	-0.018	-0.003	18.540	-0.581	-0.581	0.000	0.000	0.000	0.000
230	A	470	GLY	0	0.082	0.031	21.265	0.497	0.497	0.000	0.000	0.000	0.000
231	A	471	ARG	1	0.808	0.908	22.485	10.189	10.189	0.000	0.000	0.000	0.000
232	A	472	VAL	0	-0.051	-0.029	20.610	-0.222	-0.222	0.000	0.000	0.000	0.000
233	A	473	ALA	0	-0.012	-0.001	24.085	0.171	0.171	0.000	0.000	0.000	0.000
234	A	474	GLU	-1	-0.784	-0.880	27.383	-9.883	-9.883	0.000	0.000	0.000	0.000
235	A	475	ASP	-1	-0.793	-0.876	29.753	-10.116	-10.116	0.000	0.000	0.000	0.000
236	A	476	VAL	0	-0.025	-0.011	23.230	-0.250	-0.250	0.000	0.000	0.000	0.000
237	A	477	PHE	0	0.025	0.010	23.607	0.120	0.120	0.000	0.000	0.000	0.000
238	A	478	THR	0	-0.019	-0.014	17.971	-0.507	-0.507	0.000	0.000	0.000	0.000
239	A	479	MET	0	-0.018	-0.015	18.264	1.147	1.147	0.000	0.000	0.000	0.000
240	A	480	ASP	-1	-0.832	-0.908	13.639	-23.434	-23.434	0.000	0.000	0.000	0.000
241	A	481	TYR	0	-0.029	-0.036	14.433	1.309	1.309	0.000	0.000	0.000	0.000
242	A	482	ASN	0	0.033	0.037	11.582	-3.709	-3.709	0.000	0.000	0.000	0.000
243	A	483	TYR	0	0.053	0.050	14.155	1.561	1.561	0.000	0.000	0.000	0.000
244	A	484	PRO	0	-0.016	-0.017	16.190	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	485	LEU	0	-0.007	-0.005	18.479	0.683	0.683	0.000	0.000	0.000	0.000
246	A	486	CYS	0	-0.046	0.003	18.064	-0.772	-0.772	0.000	0.000	0.000	0.000
247	A	487	ALA	0	0.050	0.023	19.387	0.390	0.390	0.000	0.000	0.000	0.000
248	A	488	LEU	0	0.003	-0.007	20.456	0.434	0.434	0.000	0.000	0.000	0.000
249	A	489	GLN	0	-0.007	-0.020	22.716	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	490	ALA	0	0.047	0.024	20.106	0.420	0.420	0.000	0.000	0.000	0.000
251	A	491	PHE	0	0.037	0.006	22.102	0.361	0.361	0.000	0.000	0.000	0.000
252	A	492	ALA	0	-0.001	-0.003	24.067	0.489	0.489	0.000	0.000	0.000	0.000
253	A	493	ILE	0	0.000	0.001	23.774	0.480	0.480	0.000	0.000	0.000	0.000
254	A	494	ALA	0	0.045	0.033	23.739	0.377	0.377	0.000	0.000	0.000	0.000
255	A	495	LEU	0	-0.045	-0.006	25.859	0.439	0.439	0.000	0.000	0.000	0.000
256	A	496	SER	0	-0.038	-0.030	29.115	0.422	0.422	0.000	0.000	0.000	0.000
257	A	497	SER	0	-0.042	-0.025	28.247	0.356	0.356	0.000	0.000	0.000	0.000
258	A	498	PHE	0	0.002	-0.011	27.146	0.308	0.308	0.000	0.000	0.000	0.000
259	A	499	ASP	-1	-0.829	-0.887	32.466	-8.497	-8.497	0.000	0.000	0.000	0.000
260	A	500	SER	0	-0.030	-0.006	33.497	0.316	0.316	0.000	0.000	0.000	0.000
261	A	501	LYS	1	0.870	0.938	35.459	7.826	7.826	0.000	0.000	0.000	0.000
262	A	502	LEU	0	-0.047	-0.019	34.494	0.166	0.166	0.000	0.000	0.000	0.000
263	A	503	ALA	0	0.043	0.020	33.361	0.066	0.066	0.000	0.000	0.000	0.000
264	A	504	CYS	0	-0.087	-0.040	35.104	0.172	0.172	0.000	0.000	0.000	0.000
265	A	505	GLU	-2	-1.716	-1.832	34.568	-18.183	-18.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:241:GLY)