FMO DATABASE

FMODB ID: 4G38N

Calculation Name: 6TU2-C-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6TU2

Chain ID: C

ChEMBL ID:

UniProt ID: Q5XI77

Base Structure: X-ray

Registration Date: 2025-10-06

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4668312.205205
FMO2-HF: Nuclear repulsion	4542607.85267
FMO2-HF: Total energy	-125704.352535
FMO2-MP2: Total energy	-126065.656992

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:189:ARG)

Summations of interaction energy for fragment #1(A:189:ARG)

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.
-111.252	-100.016	5.762	-7.458	-9.541	-0.078

Interaction energy analysis for fragmet #1(A:189:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.807 / q_NPA : 1.907

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	191	THR	0	-0.047	-0.048	3.106	-15.753	-13.449	0.044	-1.328	-1.021	-0.007
274	A	462	LEU	0	-0.044	-0.009	4.604	-4.397	-4.200	-0.001	-0.041	-0.155	0.000
275	A	463	ASP	-1	-0.799	-0.909	2.238	-103.855	-102.646	3.797	-2.099	-2.908	-0.022
276	A	464	LEU	0	0.012	0.015	3.202	4.177	4.044	0.013	0.443	-0.323	0.000
277	A	465	LEU	0	-0.008	-0.010	3.168	9.034	10.052	0.061	-0.407	-0.671	-0.002
278	A	466	ASP	-1	-0.890	-0.942	2.539	-137.398	-130.805	1.849	-4.021	-4.422	-0.047
279	A	467	ILE	0	-0.045	-0.012	4.762	11.399	11.447	-0.001	-0.005	-0.041	0.000
4	A	192	ILE	0	0.001	0.017	5.843	5.499	5.499	0.000	0.000	0.000	0.000
5	A	193	THR	0	0.019	0.003	6.715	-7.233	-7.233	0.000	0.000	0.000	0.000
6	A	194	ASP	-1	-0.825	-0.884	8.444	-38.080	-38.080	0.000	0.000	0.000	0.000
7	A	195	ALA	0	-0.014	-0.010	11.830	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	196	SER	0	0.039	0.009	14.490	0.617	0.617	0.000	0.000	0.000	0.000
9	A	197	GLY	0	0.004	0.011	16.704	0.760	0.760	0.000	0.000	0.000	0.000
10	A	198	PHE	0	-0.054	-0.036	17.727	0.780	0.780	0.000	0.000	0.000	0.000
11	A	199	ASP	-1	-0.786	-0.903	19.816	-21.748	-21.748	0.000	0.000	0.000	0.000
12	A	200	PRO	0	0.007	0.006	22.180	0.127	0.127	0.000	0.000	0.000	0.000
13	A	201	LEU	0	0.021	0.013	23.506	0.431	0.431	0.000	0.000	0.000	0.000
14	A	202	ARG	1	0.935	0.970	24.054	23.458	23.458	0.000	0.000	0.000	0.000
15	A	203	ASP	-1	-0.775	-0.872	20.983	-26.835	-26.835	0.000	0.000	0.000	0.000
16	A	204	ALA	0	-0.006	-0.006	24.357	0.149	0.149	0.000	0.000	0.000	0.000
17	A	205	GLU	-1	-0.866	-0.917	26.828	-18.057	-18.057	0.000	0.000	0.000	0.000
18	A	206	VAL	0	-0.009	-0.008	25.303	0.605	0.605	0.000	0.000	0.000	0.000
19	A	207	LEU	0	0.023	0.009	23.309	0.372	0.372	0.000	0.000	0.000	0.000
20	A	208	ARG	1	0.865	0.949	27.634	17.892	17.892	0.000	0.000	0.000	0.000
21	A	209	LYS	1	0.810	0.875	31.082	18.481	18.481	0.000	0.000	0.000	0.000
22	A	210	ALA	0	0.030	0.023	28.597	0.427	0.427	0.000	0.000	0.000	0.000
23	A	211	MET	0	0.000	0.012	29.055	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	212	LYS	1	0.888	0.962	32.393	16.107	16.107	0.000	0.000	0.000	0.000
25	A	213	GLY	0	0.006	-0.005	35.806	0.116	0.116	0.000	0.000	0.000	0.000
26	A	214	PHE	0	-0.039	-0.013	38.470	0.081	0.081	0.000	0.000	0.000	0.000
27	A	215	GLY	0	0.005	0.007	36.123	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	216	THR	0	-0.020	-0.029	30.033	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	217	ASP	-1	-0.855	-0.914	28.464	-20.456	-20.456	0.000	0.000	0.000	0.000
30	A	218	GLU	-1	-0.862	-0.961	26.398	-20.718	-20.718	0.000	0.000	0.000	0.000
31	A	219	GLN	0	-0.051	-0.037	22.393	-0.781	-0.781	0.000	0.000	0.000	0.000
32	A	220	ALA	0	0.018	0.002	23.634	-1.133	-1.133	0.000	0.000	0.000	0.000
33	A	221	ILE	0	-0.018	-0.013	23.251	-0.926	-0.926	0.000	0.000	0.000	0.000
34	A	222	ILE	0	-0.040	-0.020	19.171	-1.547	-1.547	0.000	0.000	0.000	0.000
35	A	223	ASP	-1	-0.844	-0.908	19.129	-28.010	-28.010	0.000	0.000	0.000	0.000
36	A	224	CYS	0	-0.048	0.009	19.398	-1.288	-1.288	0.000	0.000	0.000	0.000
37	A	225	LEU	0	0.010	-0.016	18.320	-1.755	-1.755	0.000	0.000	0.000	0.000
38	A	226	GLY	0	0.006	0.002	15.661	-1.731	-1.731	0.000	0.000	0.000	0.000
39	A	227	SER	0	-0.107	-0.061	14.224	-3.109	-3.109	0.000	0.000	0.000	0.000
40	A	228	ARG	1	0.800	0.874	14.441	31.131	31.131	0.000	0.000	0.000	0.000
41	A	229	SER	0	0.024	0.001	11.348	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	230	ASN	0	-0.001	-0.035	12.306	4.859	4.859	0.000	0.000	0.000	0.000
43	A	231	LYS	1	0.894	0.933	12.927	42.996	42.996	0.000	0.000	0.000	0.000
44	A	232	GLN	0	0.012	0.023	14.773	1.224	1.224	0.000	0.000	0.000	0.000
45	A	233	ARG	1	0.833	0.895	12.766	41.248	41.248	0.000	0.000	0.000	0.000
46	A	234	GLN	0	-0.049	-0.038	17.983	2.986	2.986	0.000	0.000	0.000	0.000
47	A	235	GLN	0	0.017	0.006	19.973	2.267	2.267	0.000	0.000	0.000	0.000
48	A	236	ILE	0	0.009	0.015	19.711	1.358	1.358	0.000	0.000	0.000	0.000
49	A	237	LEU	0	-0.018	-0.005	21.806	1.394	1.394	0.000	0.000	0.000	0.000
50	A	238	LEU	0	-0.019	0.003	24.491	1.100	1.100	0.000	0.000	0.000	0.000
51	A	239	SER	0	0.012	0.010	25.322	1.165	1.165	0.000	0.000	0.000	0.000
52	A	240	PHE	0	-0.006	-0.011	27.028	0.886	0.886	0.000	0.000	0.000	0.000
53	A	241	LYS	1	0.838	0.908	28.867	20.654	20.654	0.000	0.000	0.000	0.000
54	A	242	THR	0	-0.063	-0.045	29.825	0.798	0.798	0.000	0.000	0.000	0.000
55	A	243	ALA	0	-0.013	0.001	31.391	0.595	0.595	0.000	0.000	0.000	0.000
56	A	244	TYR	0	-0.017	-0.024	30.595	0.487	0.487	0.000	0.000	0.000	0.000
57	A	245	GLY	0	0.035	0.032	34.531	0.461	0.461	0.000	0.000	0.000	0.000
58	A	246	LYS	1	0.763	0.879	33.000	17.745	17.745	0.000	0.000	0.000	0.000
59	A	247	ASP	-1	-0.813	-0.910	29.602	-21.103	-21.103	0.000	0.000	0.000	0.000
60	A	248	LEU	0	0.055	0.033	24.466	0.265	0.265	0.000	0.000	0.000	0.000
61	A	249	ILE	0	0.034	0.017	23.927	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	250	LYS	1	0.907	0.946	27.687	17.548	17.548	0.000	0.000	0.000	0.000
63	A	251	ASP	-1	-0.789	-0.889	30.792	-17.971	-17.971	0.000	0.000	0.000	0.000
64	A	252	LEU	0	0.054	0.010	24.796	0.165	0.165	0.000	0.000	0.000	0.000
65	A	253	LYS	1	0.887	0.945	28.817	20.037	20.037	0.000	0.000	0.000	0.000
66	A	254	SER	0	-0.069	-0.021	30.781	0.411	0.411	0.000	0.000	0.000	0.000
67	A	255	GLU	-1	-0.871	-0.906	31.046	-17.532	-17.532	0.000	0.000	0.000	0.000
68	A	256	LEU	0	-0.031	-0.007	25.932	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	257	SER	0	0.033	0.008	29.738	0.341	0.341	0.000	0.000	0.000	0.000
70	A	258	GLY	0	0.015	0.008	28.695	-0.494	-0.494	0.000	0.000	0.000	0.000
71	A	259	ASN	0	-0.013	-0.024	24.135	-0.181	-0.181	0.000	0.000	0.000	0.000
72	A	260	PHE	0	0.011	0.024	22.322	-1.435	-1.435	0.000	0.000	0.000	0.000
73	A	261	GLU	-1	-0.837	-0.917	23.720	-22.041	-22.041	0.000	0.000	0.000	0.000
74	A	262	LYS	1	0.899	0.948	23.352	21.453	21.453	0.000	0.000	0.000	0.000
75	A	263	THR	0	0.016	-0.013	18.283	-1.257	-1.257	0.000	0.000	0.000	0.000
76	A	264	ILE	0	0.027	0.022	19.460	-1.634	-1.634	0.000	0.000	0.000	0.000
77	A	265	LEU	0	-0.029	-0.026	21.032	-0.582	-0.582	0.000	0.000	0.000	0.000
78	A	266	ALA	0	-0.047	-0.007	17.974	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	267	LEU	0	0.002	-0.001	14.816	-1.221	-1.221	0.000	0.000	0.000	0.000
80	A	268	MET	0	0.002	0.020	17.156	-1.529	-1.529	0.000	0.000	0.000	0.000
81	A	269	LYS	1	0.919	0.997	19.115	27.653	27.653	0.000	0.000	0.000	0.000
82	A	270	THR	0	0.071	0.045	16.639	-1.748	-1.748	0.000	0.000	0.000	0.000
83	A	271	PRO	0	0.027	0.000	12.397	1.035	1.035	0.000	0.000	0.000	0.000
84	A	272	VAL	0	0.042	0.029	14.800	0.734	0.734	0.000	0.000	0.000	0.000
85	A	273	LEU	0	0.041	0.013	17.344	1.183	1.183	0.000	0.000	0.000	0.000
86	A	274	PHE	0	-0.038	-0.017	15.405	1.322	1.322	0.000	0.000	0.000	0.000
87	A	275	ASP	-1	-0.691	-0.810	15.023	-38.005	-38.005	0.000	0.000	0.000	0.000
88	A	276	VAL	0	-0.002	0.005	18.164	1.301	1.301	0.000	0.000	0.000	0.000
89	A	277	TYR	0	-0.086	-0.076	21.674	1.547	1.547	0.000	0.000	0.000	0.000
90	A	278	GLU	-1	-0.800	-0.876	18.576	-27.450	-27.450	0.000	0.000	0.000	0.000
91	A	279	ILE	0	0.041	0.004	20.248	0.904	0.904	0.000	0.000	0.000	0.000
92	A	280	LYS	1	0.879	0.954	23.181	21.306	21.306	0.000	0.000	0.000	0.000
93	A	281	GLU	-1	-0.992	-1.014	24.596	-23.104	-23.104	0.000	0.000	0.000	0.000
94	A	282	ALA	0	-0.068	-0.026	23.786	0.448	0.448	0.000	0.000	0.000	0.000
95	A	283	ILE	0	0.031	0.028	25.899	0.386	0.386	0.000	0.000	0.000	0.000
96	A	284	LYS	1	0.875	0.953	28.985	20.612	20.612	0.000	0.000	0.000	0.000
97	A	285	GLY	0	0.011	0.007	31.162	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	286	ALA	0	-0.028	-0.012	34.311	0.090	0.090	0.000	0.000	0.000	0.000
99	A	287	GLY	0	0.008	0.010	33.346	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	288	THR	0	-0.017	-0.025	27.580	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	289	ASP	-1	-0.866	-0.923	23.695	-25.557	-25.557	0.000	0.000	0.000	0.000
102	A	290	GLU	-1	-0.815	-0.935	24.412	-22.619	-22.619	0.000	0.000	0.000	0.000
103	A	291	ALA	0	-0.046	-0.021	21.742	-1.119	-1.119	0.000	0.000	0.000	0.000
104	A	292	CYS	0	-0.041	-0.008	19.802	-2.046	-2.046	0.000	0.000	0.000	0.000
105	A	293	LEU	0	0.008	0.005	19.602	-1.429	-1.429	0.000	0.000	0.000	0.000
106	A	294	ILE	0	-0.011	-0.005	19.282	-1.136	-1.136	0.000	0.000	0.000	0.000
107	A	295	GLU	-1	-0.859	-0.907	15.106	-36.636	-36.636	0.000	0.000	0.000	0.000
108	A	296	ILE	0	-0.031	0.009	15.186	-3.008	-3.008	0.000	0.000	0.000	0.000
109	A	297	LEU	0	-0.023	-0.019	15.735	-1.643	-1.643	0.000	0.000	0.000	0.000
110	A	298	ALA	0	0.005	0.006	16.282	-0.274	-0.274	0.000	0.000	0.000	0.000
111	A	299	SER	0	-0.027	-0.040	11.456	-2.472	-2.472	0.000	0.000	0.000	0.000
112	A	300	ARG	1	0.755	0.859	10.632	37.319	37.319	0.000	0.000	0.000	0.000
113	A	301	SER	0	0.048	0.018	9.355	1.697	1.697	0.000	0.000	0.000	0.000
114	A	302	ASN	0	-0.002	-0.040	11.305	1.749	1.749	0.000	0.000	0.000	0.000
115	A	303	GLU	-1	-0.972	-0.978	12.296	-38.173	-38.173	0.000	0.000	0.000	0.000
116	A	304	HIS	0	0.015	-0.002	12.145	0.332	0.332	0.000	0.000	0.000	0.000
117	A	305	ILE	0	-0.007	-0.002	14.191	1.980	1.980	0.000	0.000	0.000	0.000
118	A	306	ARG	1	0.890	0.953	15.683	33.527	33.527	0.000	0.000	0.000	0.000
119	A	307	GLU	-1	-0.947	-0.969	16.288	-33.245	-33.245	0.000	0.000	0.000	0.000
120	A	308	LEU	0	-0.037	-0.024	16.810	1.489	1.489	0.000	0.000	0.000	0.000
121	A	309	ASN	0	-0.065	-0.047	19.921	2.324	2.324	0.000	0.000	0.000	0.000
122	A	310	ARG	1	0.915	0.973	18.972	29.472	29.472	0.000	0.000	0.000	0.000
123	A	311	ALA	0	0.049	0.035	21.741	1.019	1.019	0.000	0.000	0.000	0.000
124	A	312	TYR	0	-0.006	-0.011	23.696	0.923	0.923	0.000	0.000	0.000	0.000
125	A	313	LYS	1	0.960	0.975	25.462	19.966	19.966	0.000	0.000	0.000	0.000
126	A	314	THR	0	-0.068	-0.034	26.692	0.824	0.824	0.000	0.000	0.000	0.000
127	A	315	GLU	-1	-0.872	-0.912	25.317	-22.353	-22.353	0.000	0.000	0.000	0.000
128	A	316	PHE	0	-0.057	-0.038	25.855	0.900	0.900	0.000	0.000	0.000	0.000
129	A	317	LYS	1	0.926	0.959	30.931	16.509	16.509	0.000	0.000	0.000	0.000
130	A	318	LYS	1	0.902	0.974	31.813	18.683	18.683	0.000	0.000	0.000	0.000
131	A	319	THR	0	0.014	-0.030	28.552	-0.727	-0.727	0.000	0.000	0.000	0.000
132	A	320	LEU	0	0.039	0.020	21.881	0.250	0.250	0.000	0.000	0.000	0.000
133	A	321	GLU	-1	-0.784	-0.874	26.416	-20.254	-20.254	0.000	0.000	0.000	0.000
134	A	322	GLU	-1	-0.826	-0.909	28.118	-18.101	-18.101	0.000	0.000	0.000	0.000
135	A	323	ALA	0	-0.080	-0.029	28.138	0.567	0.567	0.000	0.000	0.000	0.000
136	A	324	ILE	0	0.054	0.029	24.155	0.253	0.253	0.000	0.000	0.000	0.000
137	A	325	ARG	1	0.800	0.883	28.614	19.357	19.357	0.000	0.000	0.000	0.000
138	A	326	SER	0	-0.088	-0.038	32.072	0.613	0.613	0.000	0.000	0.000	0.000
139	A	327	ASP	-1	-0.790	-0.875	30.565	-18.939	-18.939	0.000	0.000	0.000	0.000
140	A	328	THR	0	-0.035	-0.014	28.105	-0.176	-0.176	0.000	0.000	0.000	0.000
141	A	329	SER	0	0.024	0.007	31.512	0.457	0.457	0.000	0.000	0.000	0.000
142	A	330	GLY	0	0.037	0.014	32.215	-0.437	-0.437	0.000	0.000	0.000	0.000
143	A	331	HIS	0	-0.011	-0.026	30.082	-0.589	-0.589	0.000	0.000	0.000	0.000
144	A	332	PHE	0	0.048	0.028	24.645	-0.698	-0.698	0.000	0.000	0.000	0.000
145	A	333	GLN	0	0.013	0.000	27.298	-0.613	-0.613	0.000	0.000	0.000	0.000
146	A	334	ARG	1	0.939	0.969	27.888	17.998	17.998	0.000	0.000	0.000	0.000
147	A	335	LEU	0	0.049	0.053	22.314	-0.530	-0.530	0.000	0.000	0.000	0.000
148	A	336	LEU	0	0.008	0.005	22.754	-1.138	-1.138	0.000	0.000	0.000	0.000
149	A	337	ILE	0	0.005	0.007	23.183	-0.796	-0.796	0.000	0.000	0.000	0.000
150	A	338	SER	0	-0.012	-0.022	23.348	-0.208	-0.208	0.000	0.000	0.000	0.000
151	A	339	LEU	0	-0.037	-0.012	17.888	-0.663	-0.663	0.000	0.000	0.000	0.000
152	A	340	SER	0	-0.043	-0.031	19.316	-0.816	-0.816	0.000	0.000	0.000	0.000
153	A	341	GLN	0	-0.006	-0.001	21.349	0.240	0.240	0.000	0.000	0.000	0.000
154	A	342	GLY	0	-0.024	-0.004	17.259	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	343	ASN	0	-0.056	-0.039	17.637	-0.644	-0.644	0.000	0.000	0.000	0.000
156	A	344	ARG	1	0.827	0.918	13.775	34.239	34.239	0.000	0.000	0.000	0.000
157	A	345	ASP	-1	-0.831	-0.919	16.395	-30.056	-30.056	0.000	0.000	0.000	0.000
158	A	346	GLU	-1	-0.824	-0.916	13.299	-37.053	-37.053	0.000	0.000	0.000	0.000
159	A	347	SER	0	-0.017	0.012	13.337	-1.966	-1.966	0.000	0.000	0.000	0.000
160	A	348	THR	0	-0.016	-0.026	10.913	-0.426	-0.426	0.000	0.000	0.000	0.000
161	A	349	ASN	0	-0.060	-0.015	13.522	0.627	0.627	0.000	0.000	0.000	0.000
162	A	350	VAL	0	0.026	0.001	16.279	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	351	ASP	-1	-0.790	-0.875	19.055	-21.112	-21.112	0.000	0.000	0.000	0.000
164	A	352	MET	0	0.027	-0.010	21.398	-0.460	-0.460	0.000	0.000	0.000	0.000
165	A	353	SER	0	0.008	-0.001	23.797	0.557	0.557	0.000	0.000	0.000	0.000
166	A	354	LEU	0	-0.029	-0.008	23.545	0.421	0.421	0.000	0.000	0.000	0.000
167	A	355	VAL	0	-0.014	0.002	20.759	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	356	GLN	0	0.016	0.002	23.629	0.607	0.607	0.000	0.000	0.000	0.000
169	A	357	ARG	1	0.901	0.956	26.929	18.761	18.761	0.000	0.000	0.000	0.000
170	A	358	ASP	-1	-0.715	-0.827	23.799	-22.949	-22.949	0.000	0.000	0.000	0.000
171	A	359	VAL	0	-0.027	-0.002	24.303	0.019	0.019	0.000	0.000	0.000	0.000
172	A	360	GLN	0	-0.001	-0.006	26.746	0.611	0.611	0.000	0.000	0.000	0.000
173	A	361	GLU	-1	-0.848	-0.912	28.903	-18.751	-18.751	0.000	0.000	0.000	0.000
174	A	362	LEU	0	-0.015	-0.017	23.769	0.191	0.191	0.000	0.000	0.000	0.000
175	A	363	TYR	0	-0.001	0.012	28.477	0.152	0.152	0.000	0.000	0.000	0.000
176	A	364	ALA	0	-0.010	-0.018	31.121	0.463	0.463	0.000	0.000	0.000	0.000
177	A	365	ALA	0	-0.036	-0.013	30.604	0.501	0.501	0.000	0.000	0.000	0.000
178	A	366	GLY	0	0.019	-0.002	31.801	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	367	GLU	-1	-0.720	-0.828	31.303	-19.118	-19.118	0.000	0.000	0.000	0.000
180	A	368	ASN	0	-0.057	-0.011	34.439	0.451	0.451	0.000	0.000	0.000	0.000
181	A	369	ARG	1	0.812	0.923	35.469	17.006	17.006	0.000	0.000	0.000	0.000
182	A	370	LEU	0	0.027	0.017	38.403	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	371	GLY	0	0.020	0.013	38.030	0.156	0.156	0.000	0.000	0.000	0.000
184	A	372	THR	0	0.005	-0.017	31.832	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	373	ASP	-1	-0.886	-0.941	32.825	-17.894	-17.894	0.000	0.000	0.000	0.000
186	A	374	GLU	-1	-0.794	-0.932	30.033	-18.914	-18.914	0.000	0.000	0.000	0.000
187	A	375	SER	0	-0.034	-0.014	28.817	-0.759	-0.759	0.000	0.000	0.000	0.000
188	A	376	LYS	1	0.806	0.900	28.793	18.430	18.430	0.000	0.000	0.000	0.000
189	A	377	PHE	0	0.053	0.016	25.623	-0.895	-0.895	0.000	0.000	0.000	0.000
190	A	378	ASN	0	-0.033	-0.016	24.599	-1.205	-1.205	0.000	0.000	0.000	0.000
191	A	379	ALA	0	0.019	0.004	23.953	-0.902	-0.902	0.000	0.000	0.000	0.000
192	A	380	ILE	0	-0.017	0.013	22.591	-0.805	-0.805	0.000	0.000	0.000	0.000
193	A	381	LEU	0	0.024	-0.002	20.369	-1.205	-1.205	0.000	0.000	0.000	0.000
194	A	382	CYS	0	-0.049	-0.006	19.157	-1.865	-1.865	0.000	0.000	0.000	0.000
195	A	383	SER	0	-0.019	-0.024	19.116	-1.030	-1.030	0.000	0.000	0.000	0.000
196	A	384	ARG	1	0.830	0.893	19.219	23.044	23.044	0.000	0.000	0.000	0.000
197	A	385	SER	0	0.061	0.039	14.538	-1.098	-1.098	0.000	0.000	0.000	0.000
198	A	386	ARG	1	0.870	0.916	8.884	50.385	50.385	0.000	0.000	0.000	0.000
199	A	387	ALA	0	-0.025	-0.006	12.445	-0.385	-0.385	0.000	0.000	0.000	0.000
200	A	388	HIS	0	0.018	-0.010	13.537	0.377	0.377	0.000	0.000	0.000	0.000
201	A	389	LEU	0	0.001	-0.010	16.176	1.118	1.118	0.000	0.000	0.000	0.000
202	A	390	VAL	0	-0.015	0.005	12.286	0.554	0.554	0.000	0.000	0.000	0.000
203	A	391	ALA	0	0.000	0.006	15.704	1.011	1.011	0.000	0.000	0.000	0.000
204	A	392	VAL	0	0.024	0.011	18.428	1.263	1.263	0.000	0.000	0.000	0.000
205	A	393	PHE	0	-0.013	-0.020	16.211	0.982	0.982	0.000	0.000	0.000	0.000
206	A	394	ASN	0	-0.020	-0.006	16.533	0.794	0.794	0.000	0.000	0.000	0.000
207	A	395	GLU	-1	-0.754	-0.844	20.634	-20.868	-20.868	0.000	0.000	0.000	0.000
208	A	396	TYR	0	-0.012	-0.030	23.342	1.116	1.116	0.000	0.000	0.000	0.000
209	A	397	GLN	0	-0.022	0.003	22.551	1.683	1.683	0.000	0.000	0.000	0.000
210	A	398	ARG	1	0.775	0.848	24.877	21.729	21.729	0.000	0.000	0.000	0.000
211	A	399	MET	0	-0.076	-0.015	26.704	0.987	0.987	0.000	0.000	0.000	0.000
212	A	400	THR	0	0.022	-0.012	27.958	0.735	0.735	0.000	0.000	0.000	0.000
213	A	401	GLY	0	0.025	0.027	29.204	0.572	0.572	0.000	0.000	0.000	0.000
214	A	402	ARG	1	0.764	0.883	27.758	19.393	19.393	0.000	0.000	0.000	0.000
215	A	403	ASP	-1	-0.785	-0.884	21.463	-28.794	-28.794	0.000	0.000	0.000	0.000
216	A	404	ILE	0	0.064	0.030	21.551	0.704	0.704	0.000	0.000	0.000	0.000
217	A	405	GLU	-1	-0.814	-0.908	19.002	-30.420	-30.420	0.000	0.000	0.000	0.000
218	A	406	LYS	1	0.905	0.954	23.595	22.848	22.848	0.000	0.000	0.000	0.000
219	A	407	SER	0	0.032	-0.001	26.972	0.557	0.557	0.000	0.000	0.000	0.000
220	A	408	ILE	0	-0.026	-0.006	23.346	0.562	0.562	0.000	0.000	0.000	0.000
221	A	409	CYS	0	-0.075	-0.044	25.824	0.222	0.222	0.000	0.000	0.000	0.000
222	A	410	ARG	1	0.807	0.900	28.503	19.706	19.706	0.000	0.000	0.000	0.000
223	A	411	GLU	-1	-0.831	-0.898	30.633	-17.705	-17.705	0.000	0.000	0.000	0.000
224	A	412	MET	0	-0.051	-0.012	28.080	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	413	SER	0	0.028	0.014	30.356	0.084	0.084	0.000	0.000	0.000	0.000
226	A	414	GLY	0	0.024	0.012	30.085	0.027	0.027	0.000	0.000	0.000	0.000
227	A	415	ASP	-1	-0.860	-0.946	26.810	-21.966	-21.966	0.000	0.000	0.000	0.000
228	A	416	LEU	0	-0.018	-0.009	25.730	-1.015	-1.015	0.000	0.000	0.000	0.000
229	A	417	GLU	-1	-0.851	-0.908	25.764	-23.109	-23.109	0.000	0.000	0.000	0.000
230	A	418	GLN	0	-0.049	-0.044	23.466	-1.983	-1.983	0.000	0.000	0.000	0.000
231	A	419	GLY	0	0.027	0.010	21.630	-1.509	-1.509	0.000	0.000	0.000	0.000
232	A	420	MET	0	-0.020	-0.016	20.815	-1.741	-1.741	0.000	0.000	0.000	0.000
233	A	421	LEU	0	-0.012	-0.008	20.821	-1.402	-1.402	0.000	0.000	0.000	0.000
234	A	422	ALA	0	-0.004	0.001	17.587	-1.741	-1.741	0.000	0.000	0.000	0.000
235	A	423	VAL	0	0.031	0.023	16.154	-2.526	-2.526	0.000	0.000	0.000	0.000
236	A	424	VAL	0	-0.014	-0.002	16.112	-1.989	-1.989	0.000	0.000	0.000	0.000
237	A	425	LYS	1	0.862	0.928	15.237	29.455	29.455	0.000	0.000	0.000	0.000
238	A	426	CYS	0	-0.038	-0.015	11.951	-3.441	-3.441	0.000	0.000	0.000	0.000
239	A	427	LEU	0	-0.012	0.008	11.246	-4.256	-4.256	0.000	0.000	0.000	0.000
240	A	428	LYS	1	0.760	0.870	12.033	29.275	29.275	0.000	0.000	0.000	0.000
241	A	429	ASN	0	-0.045	-0.043	9.280	-6.724	-6.724	0.000	0.000	0.000	0.000
242	A	430	THR	0	0.055	0.027	7.719	2.474	2.474	0.000	0.000	0.000	0.000
243	A	431	PRO	0	0.008	-0.004	5.516	3.355	3.355	0.000	0.000	0.000	0.000
244	A	432	ALA	0	0.046	0.017	8.269	3.404	3.404	0.000	0.000	0.000	0.000
245	A	433	PHE	0	0.013	0.013	11.775	3.835	3.835	0.000	0.000	0.000	0.000
246	A	434	PHE	0	0.029	-0.005	9.271	2.636	2.636	0.000	0.000	0.000	0.000
247	A	435	ALA	0	0.018	0.017	11.603	2.265	2.265	0.000	0.000	0.000	0.000
248	A	436	GLU	-1	-0.807	-0.887	13.155	-28.096	-28.096	0.000	0.000	0.000	0.000
249	A	437	ARG	1	0.881	0.945	15.234	32.595	32.595	0.000	0.000	0.000	0.000
250	A	438	LEU	0	0.048	0.017	12.238	1.787	1.787	0.000	0.000	0.000	0.000
251	A	439	ASN	0	-0.004	0.013	16.389	3.003	3.003	0.000	0.000	0.000	0.000
252	A	440	LYS	1	0.847	0.899	18.711	29.161	29.161	0.000	0.000	0.000	0.000
253	A	441	ALA	0	-0.037	-0.011	19.056	1.480	1.480	0.000	0.000	0.000	0.000
254	A	442	MET	0	0.018	0.009	17.250	0.788	0.788	0.000	0.000	0.000	0.000
255	A	443	ARG	1	0.848	0.940	21.978	27.002	27.002	0.000	0.000	0.000	0.000
256	A	444	GLY	0	0.015	-0.008	24.230	0.349	0.349	0.000	0.000	0.000	0.000
257	A	445	ALA	0	-0.008	0.000	27.869	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	446	GLY	0	0.019	0.014	28.402	0.420	0.420	0.000	0.000	0.000	0.000
259	A	447	THR	0	-0.009	-0.008	22.577	-0.216	-0.216	0.000	0.000	0.000	0.000
260	A	448	LYS	1	0.872	0.939	22.830	25.041	25.041	0.000	0.000	0.000	0.000
261	A	449	ASP	-1	-0.753	-0.871	21.885	-25.693	-25.693	0.000	0.000	0.000	0.000
262	A	450	ARG	1	0.822	0.896	20.851	24.248	24.248	0.000	0.000	0.000	0.000
263	A	451	THR	0	-0.003	0.000	18.066	-1.111	-1.111	0.000	0.000	0.000	0.000
264	A	452	LEU	0	-0.013	0.006	16.512	-2.184	-2.184	0.000	0.000	0.000	0.000
265	A	453	ILE	0	0.009	-0.002	16.160	-2.257	-2.257	0.000	0.000	0.000	0.000
266	A	454	ARG	1	0.820	0.878	15.719	28.992	28.992	0.000	0.000	0.000	0.000
267	A	455	ILE	0	-0.014	0.016	11.627	-2.770	-2.770	0.000	0.000	0.000	0.000
268	A	456	MET	0	-0.021	-0.002	11.493	-4.670	-4.670	0.000	0.000	0.000	0.000
269	A	457	VAL	0	0.035	0.013	11.469	-3.512	-3.512	0.000	0.000	0.000	0.000
270	A	458	SER	0	-0.053	-0.032	11.766	-3.403	-3.403	0.000	0.000	0.000	0.000
271	A	459	ARG	1	0.824	0.879	6.704	59.255	59.255	0.000	0.000	0.000	0.000
272	A	460	SER	0	-0.007	-0.009	6.636	-9.895	-9.895	0.000	0.000	0.000	0.000
273	A	461	GLU	-1	-0.800	-0.897	6.628	-55.085	-55.085	0.000	0.000	0.000	0.000
280	A	468	ARG	1	0.836	0.919	7.284	62.078	62.078	0.000	0.000	0.000	0.000
281	A	469	ALA	0	-0.024	0.000	7.770	5.560	5.560	0.000	0.000	0.000	0.000
282	A	470	GLU	-1	-0.770	-0.866	8.999	-44.838	-44.838	0.000	0.000	0.000	0.000
283	A	471	TYR	0	-0.010	-0.039	10.993	3.911	3.911	0.000	0.000	0.000	0.000
284	A	472	LYS	1	0.931	0.972	12.466	38.769	38.769	0.000	0.000	0.000	0.000
285	A	473	ARG	1	0.807	0.884	12.495	45.499	45.499	0.000	0.000	0.000	0.000
286	A	474	MET	0	-0.086	-0.030	14.661	1.054	1.054	0.000	0.000	0.000	0.000
287	A	475	TYR	0	0.018	0.006	16.287	1.605	1.605	0.000	0.000	0.000	0.000
288	A	476	GLY	0	0.021	0.042	17.816	1.648	1.648	0.000	0.000	0.000	0.000
289	A	477	LYS	1	0.841	0.894	18.257	26.225	26.225	0.000	0.000	0.000	0.000
290	A	478	SER	0	0.000	-0.011	14.589	-1.491	-1.491	0.000	0.000	0.000	0.000
291	A	479	LEU	0	0.048	0.023	11.144	1.180	1.180	0.000	0.000	0.000	0.000
292	A	480	TYR	0	0.071	0.028	13.987	1.599	1.599	0.000	0.000	0.000	0.000
293	A	481	HIS	0	-0.050	-0.018	15.838	2.388	2.388	0.000	0.000	0.000	0.000
294	A	482	ASP	-1	-0.755	-0.846	18.224	-27.344	-27.344	0.000	0.000	0.000	0.000
295	A	483	ILE	0	0.070	0.026	14.942	1.032	1.032	0.000	0.000	0.000	0.000
296	A	484	THR	0	-0.067	-0.039	19.192	1.255	1.255	0.000	0.000	0.000	0.000
297	A	485	GLY	0	-0.061	-0.025	21.543	1.115	1.115	0.000	0.000	0.000	0.000
298	A	486	ASP	-1	-0.836	-0.892	22.402	-23.845	-23.845	0.000	0.000	0.000	0.000
299	A	487	THR	0	-0.001	0.000	21.282	0.325	0.325	0.000	0.000	0.000	0.000
300	A	488	SER	0	-0.004	-0.016	23.939	0.171	0.171	0.000	0.000	0.000	0.000
301	A	489	GLY	0	0.045	0.020	25.489	-0.382	-0.382	0.000	0.000	0.000	0.000
302	A	490	ASP	-1	-0.785	-0.901	24.290	-22.994	-22.994	0.000	0.000	0.000	0.000
303	A	491	TYR	0	-0.041	-0.054	21.068	-1.502	-1.502	0.000	0.000	0.000	0.000
304	A	492	ARG	1	0.924	0.965	20.979	22.739	22.739	0.000	0.000	0.000	0.000
305	A	493	LYS	1	0.833	0.923	19.624	21.266	21.266	0.000	0.000	0.000	0.000
306	A	494	ILE	0	0.032	0.017	17.408	-1.585	-1.585	0.000	0.000	0.000	0.000
307	A	495	LEU	0	0.022	0.014	16.402	-2.529	-2.529	0.000	0.000	0.000	0.000
308	A	496	LEU	0	-0.007	-0.015	14.985	-2.850	-2.850	0.000	0.000	0.000	0.000
309	A	497	LYS	1	0.831	0.921	13.339	35.838	35.838	0.000	0.000	0.000	0.000
310	A	498	ILE	0	-0.002	0.000	11.578	-2.683	-2.683	0.000	0.000	0.000	0.000
311	A	499	CYS	0	-0.069	-0.011	10.417	-4.986	-4.986	0.000	0.000	0.000	0.000
312	A	500	GLY	0	-0.005	-0.012	9.988	-4.197	-4.197	0.000	0.000	0.000	0.000
313	A	501	GLY	0	0.017	0.007	8.768	-4.263	-4.263	0.000	0.000	0.000	0.000
314	A	502	ASN	-1	-0.929	-0.946	9.193	-46.771	-46.771	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:189:ARG)