FMO DATABASE

FMODB ID: K8GV3

Calculation Name: 3ICF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | 1,2-ethanediol | fe (iii) ion | chloride ion

Ligand 3-letter code: PO4 | EDO | FE | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ICF

Chain ID: A

ChEMBL ID:

UniProt ID: P53043

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
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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5188393.365423
FMO2-HF: Nuclear repulsion	5060398.755151
FMO2-HF: Total energy	-127994.610272
FMO2-MP2: Total energy	-128363.626499

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:190:MET)

Summations of interaction energy for fragment #1(A:190:MET)

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.
-33.733	-23.08	14.836	-6.848	-18.641	-0.061

Interaction energy analysis for fragmet #1(A:190:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.933

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	192	GLN	0	0.161	0.065	3.648	1.408	4.438	0.043	-1.412	-1.661	-0.005
5	A	194	PHE	0	-0.038	-0.014	2.858	-1.019	0.459	3.955	-1.335	-4.097	-0.009
6	A	195	ILE	0	0.051	0.017	3.269	2.668	3.599	0.868	-0.302	-1.496	-0.002
7	A	196	SER	0	-0.026	-0.018	5.453	3.377	3.387	0.000	-0.018	0.008	0.000
28	A	217	ILE	0	-0.017	-0.016	2.641	-2.503	-1.908	0.374	-0.128	-0.841	-0.001
29	A	218	ILE	0	0.031	0.014	5.273	-0.159	-0.139	-0.001	-0.001	-0.018	0.000
106	A	295	CYS	0	-0.063	-0.046	2.320	-7.610	-7.671	3.992	-0.858	-3.074	-0.006
107	A	296	LEU	0	-0.028	-0.016	2.790	-10.462	-8.713	0.321	-0.642	-1.429	-0.015
109	A	298	ILE	0	-0.040	-0.024	2.428	-5.090	-3.835	2.535	-0.988	-2.802	-0.011
110	A	299	LEU	0	-0.113	-0.052	2.187	-7.655	-6.203	2.721	-1.139	-3.034	-0.011
111	A	300	HIS	0	0.012	-0.002	3.805	3.004	3.198	0.028	-0.025	-0.197	-0.001
4	A	193	GLU	-1	-0.884	-0.923	5.797	-28.604	-28.604	0.000	0.000	0.000	0.000
8	A	197	LYS	1	0.933	0.979	8.145	24.559	24.559	0.000	0.000	0.000	0.000
9	A	198	MET	0	-0.025	-0.001	5.688	1.011	1.011	0.000	0.000	0.000	0.000
10	A	199	VAL	0	0.006	0.008	8.214	1.690	1.690	0.000	0.000	0.000	0.000
11	A	200	ASN	0	-0.017	-0.025	10.906	2.181	2.181	0.000	0.000	0.000	0.000
12	A	201	ASP	-1	-0.899	-0.960	12.511	-18.070	-18.070	0.000	0.000	0.000	0.000
13	A	202	LEU	0	-0.042	-0.042	9.623	0.778	0.778	0.000	0.000	0.000	0.000
14	A	203	PHE	0	0.031	0.014	8.432	0.927	0.927	0.000	0.000	0.000	0.000
15	A	204	LEU	0	-0.008	0.003	13.315	1.025	1.025	0.000	0.000	0.000	0.000
16	A	205	LYS	1	0.821	0.923	15.822	15.741	15.741	0.000	0.000	0.000	0.000
17	A	206	GLY	0	0.034	0.029	16.924	0.522	0.522	0.000	0.000	0.000	0.000
18	A	207	LYS	1	0.871	0.954	14.354	15.238	15.238	0.000	0.000	0.000	0.000
19	A	208	TYR	0	0.084	0.036	12.789	-0.753	-0.753	0.000	0.000	0.000	0.000
20	A	209	LEU	0	0.028	0.011	5.572	-0.399	-0.399	0.000	0.000	0.000	0.000
21	A	210	PRO	0	-0.006	-0.009	9.558	0.800	0.800	0.000	0.000	0.000	0.000
22	A	211	LYS	1	0.946	0.957	9.911	14.556	14.556	0.000	0.000	0.000	0.000
23	A	212	LYS	1	0.963	0.995	10.141	21.810	21.810	0.000	0.000	0.000	0.000
24	A	213	TYR	0	0.027	0.003	5.515	0.186	0.186	0.000	0.000	0.000	0.000
25	A	214	VAL	0	0.001	0.021	6.154	-2.445	-2.445	0.000	0.000	0.000	0.000
26	A	215	ALA	0	0.054	0.018	8.179	-0.526	-0.526	0.000	0.000	0.000	0.000
27	A	216	ALA	0	-0.033	-0.013	6.482	0.001	0.001	0.000	0.000	0.000	0.000
30	A	219	SER	0	-0.002	0.010	8.659	0.676	0.676	0.000	0.000	0.000	0.000
31	A	220	HIS	0	-0.021	-0.009	5.065	-4.716	-4.716	0.000	0.000	0.000	0.000
32	A	221	ALA	0	0.020	0.011	6.496	0.023	0.023	0.000	0.000	0.000	0.000
33	A	222	ASP	-1	-0.781	-0.854	8.043	-17.587	-17.587	0.000	0.000	0.000	0.000
34	A	223	THR	0	-0.026	-0.030	10.734	1.439	1.439	0.000	0.000	0.000	0.000
35	A	224	LEU	0	-0.056	-0.019	7.267	0.402	0.402	0.000	0.000	0.000	0.000
36	A	225	PHE	0	0.034	0.004	9.973	0.869	0.869	0.000	0.000	0.000	0.000
37	A	226	ARG	1	0.778	0.847	13.650	18.247	18.247	0.000	0.000	0.000	0.000
38	A	227	GLN	0	-0.062	-0.016	13.463	0.427	0.427	0.000	0.000	0.000	0.000
39	A	228	GLU	-1	-0.828	-0.887	14.147	-19.614	-19.614	0.000	0.000	0.000	0.000
40	A	229	PRO	0	0.001	-0.003	17.405	0.493	0.493	0.000	0.000	0.000	0.000
41	A	230	SER	0	0.005	-0.018	20.488	-0.573	-0.573	0.000	0.000	0.000	0.000
42	A	231	MET	0	0.015	0.030	22.570	0.271	0.271	0.000	0.000	0.000	0.000
43	A	232	VAL	0	0.018	0.012	17.208	0.043	0.043	0.000	0.000	0.000	0.000
44	A	233	GLU	-1	-0.887	-0.937	20.484	-11.303	-11.303	0.000	0.000	0.000	0.000
45	A	234	LEU	0	-0.006	-0.003	17.108	-0.628	-0.628	0.000	0.000	0.000	0.000
46	A	235	GLU	-1	-0.795	-0.860	20.891	-11.905	-11.905	0.000	0.000	0.000	0.000
47	A	236	ASN	0	-0.031	-0.031	21.430	-0.250	-0.250	0.000	0.000	0.000	0.000
48	A	237	ASN	0	-0.031	-0.020	23.261	0.226	0.226	0.000	0.000	0.000	0.000
49	A	238	SER	0	-0.089	-0.078	24.152	0.242	0.242	0.000	0.000	0.000	0.000
50	A	239	THR	0	-0.025	-0.016	20.604	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	240	PRO	0	0.040	0.017	22.853	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	241	ASP	-1	-0.887	-0.930	21.454	-13.749	-13.749	0.000	0.000	0.000	0.000
53	A	242	VAL	0	-0.022	-0.003	17.427	-0.510	-0.510	0.000	0.000	0.000	0.000
54	A	243	LYS	1	0.946	0.990	19.353	14.008	14.008	0.000	0.000	0.000	0.000
55	A	244	ILE	0	0.032	0.021	18.568	-1.020	-1.020	0.000	0.000	0.000	0.000
56	A	245	SER	0	-0.049	-0.035	17.990	0.569	0.569	0.000	0.000	0.000	0.000
57	A	246	VAL	0	0.002	0.001	18.405	-0.749	-0.749	0.000	0.000	0.000	0.000
58	A	247	CYS	0	-0.029	-0.012	17.608	0.641	0.641	0.000	0.000	0.000	0.000
59	A	248	GLY	0	0.068	0.022	20.196	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	249	ASP	-1	-0.787	-0.886	20.082	-12.211	-12.211	0.000	0.000	0.000	0.000
61	A	250	THR	0	-0.046	-0.044	17.441	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	251	HIS	1	0.765	0.889	19.655	11.910	11.910	0.000	0.000	0.000	0.000
63	A	252	GLY	0	0.076	0.038	17.418	0.400	0.400	0.000	0.000	0.000	0.000
64	A	253	GLN	0	-0.062	-0.061	18.466	0.178	0.178	0.000	0.000	0.000	0.000
65	A	254	PHE	0	-0.014	-0.013	11.406	-0.307	-0.307	0.000	0.000	0.000	0.000
66	A	255	TYR	0	0.068	0.011	16.367	-0.557	-0.557	0.000	0.000	0.000	0.000
67	A	256	ASP	-1	-0.761	-0.871	18.739	-12.225	-12.225	0.000	0.000	0.000	0.000
68	A	257	VAL	0	0.008	0.002	14.005	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	258	LEU	0	-0.056	-0.025	12.736	-0.702	-0.702	0.000	0.000	0.000	0.000
70	A	259	ASN	0	0.001	-0.004	16.016	-0.217	-0.217	0.000	0.000	0.000	0.000
71	A	260	LEU	0	0.014	0.013	16.810	0.126	0.126	0.000	0.000	0.000	0.000
72	A	261	PHE	0	0.003	-0.013	11.905	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	262	ARG	1	0.887	0.949	15.850	12.811	12.811	0.000	0.000	0.000	0.000
74	A	263	LYS	1	0.849	0.938	17.878	11.685	11.685	0.000	0.000	0.000	0.000
75	A	264	PHE	0	0.030	0.009	19.131	0.405	0.405	0.000	0.000	0.000	0.000
76	A	265	GLY	0	0.010	0.027	17.105	0.180	0.180	0.000	0.000	0.000	0.000
77	A	266	LYS	1	0.870	0.946	9.037	22.609	22.609	0.000	0.000	0.000	0.000
78	A	267	VAL	0	0.016	0.014	9.057	0.296	0.296	0.000	0.000	0.000	0.000
79	A	268	GLY	0	-0.011	-0.003	10.290	-1.687	-1.687	0.000	0.000	0.000	0.000
80	A	269	PRO	0	0.001	-0.013	11.112	1.190	1.190	0.000	0.000	0.000	0.000
81	A	270	LYS	1	0.862	0.930	14.040	15.748	15.748	0.000	0.000	0.000	0.000
82	A	271	HIS	0	-0.062	-0.028	14.778	0.764	0.764	0.000	0.000	0.000	0.000
83	A	272	THR	0	0.064	0.032	13.956	-1.810	-1.810	0.000	0.000	0.000	0.000
84	A	273	TYR	0	-0.044	-0.047	13.141	1.164	1.164	0.000	0.000	0.000	0.000
85	A	274	LEU	0	0.019	0.016	14.218	-0.972	-0.972	0.000	0.000	0.000	0.000
86	A	275	PHE	0	-0.007	-0.009	14.099	0.642	0.642	0.000	0.000	0.000	0.000
87	A	276	ASN	0	-0.016	-0.030	16.916	-0.605	-0.605	0.000	0.000	0.000	0.000
88	A	277	GLY	0	0.071	0.036	18.151	0.665	0.665	0.000	0.000	0.000	0.000
89	A	278	ASP	-1	-0.818	-0.927	19.104	-11.696	-11.696	0.000	0.000	0.000	0.000
90	A	279	PHE	0	-0.007	0.000	12.757	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	280	VAL	0	-0.041	-0.001	15.389	-0.250	-0.250	0.000	0.000	0.000	0.000
92	A	281	ASP	-1	-0.747	-0.887	17.830	-11.657	-11.657	0.000	0.000	0.000	0.000
93	A	282	ARG	1	0.871	0.935	21.295	10.390	10.390	0.000	0.000	0.000	0.000
94	A	283	GLY	0	0.011	0.017	21.068	0.345	0.345	0.000	0.000	0.000	0.000
95	A	284	SER	0	-0.044	-0.039	20.113	-0.425	-0.425	0.000	0.000	0.000	0.000
96	A	285	TRP	0	0.019	-0.008	15.946	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	286	SER	0	0.068	0.021	15.251	-0.811	-0.811	0.000	0.000	0.000	0.000
98	A	287	CYS	0	-0.112	-0.047	12.653	-0.841	-0.841	0.000	0.000	0.000	0.000
99	A	288	GLU	-1	-0.818	-0.899	10.843	-18.131	-18.131	0.000	0.000	0.000	0.000
100	A	289	VAL	0	0.001	-0.001	10.619	-1.474	-1.474	0.000	0.000	0.000	0.000
101	A	290	ALA	0	0.032	0.032	10.721	-1.304	-1.304	0.000	0.000	0.000	0.000
102	A	291	LEU	0	0.004	-0.007	6.609	-2.229	-2.229	0.000	0.000	0.000	0.000
103	A	292	LEU	0	-0.018	0.002	5.848	-3.941	-3.941	0.000	0.000	0.000	0.000
104	A	293	PHE	0	0.033	0.000	6.842	-2.714	-2.714	0.000	0.000	0.000	0.000
105	A	294	TYR	0	0.007	-0.010	6.171	-1.652	-1.652	0.000	0.000	0.000	0.000
108	A	297	LYS	1	0.783	0.892	5.497	22.854	22.854	0.000	0.000	0.000	0.000
112	A	301	PRO	0	0.039	0.027	6.436	3.436	3.436	0.000	0.000	0.000	0.000
113	A	302	ASN	0	0.014	0.006	9.024	2.551	2.551	0.000	0.000	0.000	0.000
114	A	303	ASN	0	-0.037	-0.019	10.947	0.444	0.444	0.000	0.000	0.000	0.000
115	A	304	PHE	0	0.032	0.011	8.903	0.850	0.850	0.000	0.000	0.000	0.000
116	A	305	PHE	0	0.017	0.008	10.941	-0.819	-0.819	0.000	0.000	0.000	0.000
117	A	306	LEU	0	-0.030	-0.015	11.431	0.016	0.016	0.000	0.000	0.000	0.000
118	A	307	ASN	0	-0.018	0.009	15.078	-0.219	-0.219	0.000	0.000	0.000	0.000
119	A	308	ARG	1	0.797	0.889	17.739	12.871	12.871	0.000	0.000	0.000	0.000
120	A	309	GLY	0	0.062	0.014	19.270	0.494	0.494	0.000	0.000	0.000	0.000
121	A	310	ASN	0	-0.015	-0.007	21.485	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	311	HIS	0	-0.015	-0.011	21.587	0.096	0.096	0.000	0.000	0.000	0.000
123	A	312	GLU	-1	-0.726	-0.838	16.624	-14.836	-14.836	0.000	0.000	0.000	0.000
124	A	313	SER	0	0.000	-0.022	19.622	0.161	0.161	0.000	0.000	0.000	0.000
125	A	314	ASP	-1	-0.845	-0.923	21.943	-12.277	-12.277	0.000	0.000	0.000	0.000
126	A	315	ASN	0	-0.045	-0.039	23.672	0.154	0.154	0.000	0.000	0.000	0.000
127	A	316	MET	0	-0.066	-0.001	24.089	0.432	0.432	0.000	0.000	0.000	0.000
128	A	317	ASN	0	0.010	-0.028	20.054	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	318	LYS	1	0.951	0.981	22.848	9.652	9.652	0.000	0.000	0.000	0.000
130	A	319	ILE	0	-0.058	-0.015	25.786	0.322	0.322	0.000	0.000	0.000	0.000
131	A	320	TYR	0	0.009	-0.008	24.937	0.306	0.306	0.000	0.000	0.000	0.000
132	A	321	GLY	0	0.128	0.064	23.943	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	322	PHE	0	-0.017	-0.026	14.620	-0.351	-0.351	0.000	0.000	0.000	0.000
134	A	323	GLU	-1	-0.825	-0.922	19.455	-11.875	-11.875	0.000	0.000	0.000	0.000
135	A	324	ASP	-1	-0.852	-0.904	21.231	-11.071	-11.071	0.000	0.000	0.000	0.000
136	A	325	GLU	-1	-0.724	-0.836	16.745	-14.884	-14.884	0.000	0.000	0.000	0.000
137	A	326	CYS	0	-0.057	-0.013	14.933	-0.629	-0.629	0.000	0.000	0.000	0.000
138	A	327	LYS	1	0.809	0.892	17.542	10.908	10.908	0.000	0.000	0.000	0.000
139	A	328	TYR	0	-0.021	0.001	20.280	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	329	LYS	1	0.739	0.862	15.611	14.898	14.898	0.000	0.000	0.000	0.000
141	A	330	TYR	0	-0.032	-0.017	11.837	-1.195	-1.195	0.000	0.000	0.000	0.000
142	A	331	SER	0	-0.001	-0.014	16.255	0.154	0.154	0.000	0.000	0.000	0.000
143	A	332	GLN	0	0.048	0.019	18.016	-0.203	-0.203	0.000	0.000	0.000	0.000
144	A	333	ARG	1	0.937	0.967	17.030	13.795	13.795	0.000	0.000	0.000	0.000
145	A	334	ILE	0	-0.027	-0.015	12.153	-0.424	-0.424	0.000	0.000	0.000	0.000
146	A	335	PHE	0	0.091	0.046	14.961	-0.676	-0.676	0.000	0.000	0.000	0.000
147	A	336	ASN	0	0.035	0.000	17.321	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	337	MET	0	-0.045	-0.003	12.066	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	338	PHE	0	0.009	0.000	10.493	-0.735	-0.735	0.000	0.000	0.000	0.000
150	A	339	ALA	0	0.052	0.055	14.491	-0.179	-0.179	0.000	0.000	0.000	0.000
151	A	340	GLN	0	0.012	-0.004	16.268	-0.530	-0.530	0.000	0.000	0.000	0.000
152	A	341	SER	0	-0.002	-0.003	12.240	-0.285	-0.285	0.000	0.000	0.000	0.000
153	A	342	PHE	0	-0.010	-0.003	14.101	-0.279	-0.279	0.000	0.000	0.000	0.000
154	A	343	GLU	-1	-0.876	-0.929	16.774	-12.706	-12.706	0.000	0.000	0.000	0.000
155	A	344	SER	0	-0.053	-0.047	14.230	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	345	LEU	0	-0.001	0.006	13.163	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	346	PRO	0	0.008	0.008	16.195	0.867	0.867	0.000	0.000	0.000	0.000
158	A	347	LEU	0	0.002	0.002	19.217	0.009	0.009	0.000	0.000	0.000	0.000
159	A	348	ALA	0	-0.023	-0.006	22.304	0.408	0.408	0.000	0.000	0.000	0.000
160	A	349	THR	0	-0.016	-0.013	19.221	-0.759	-0.759	0.000	0.000	0.000	0.000
161	A	350	LEU	0	-0.016	-0.002	21.863	0.476	0.476	0.000	0.000	0.000	0.000
162	A	351	ILE	0	0.009	-0.009	21.375	-0.501	-0.501	0.000	0.000	0.000	0.000
163	A	352	ASN	0	0.020	-0.012	24.160	0.146	0.146	0.000	0.000	0.000	0.000
164	A	353	ASN	0	-0.039	-0.015	26.516	0.166	0.166	0.000	0.000	0.000	0.000
165	A	354	ASP	-1	-0.793	-0.878	28.459	-9.269	-9.269	0.000	0.000	0.000	0.000
166	A	355	TYR	0	-0.035	-0.052	26.410	0.295	0.295	0.000	0.000	0.000	0.000
167	A	356	LEU	0	0.003	0.015	25.919	-0.400	-0.400	0.000	0.000	0.000	0.000
168	A	357	VAL	0	-0.028	-0.013	22.163	0.232	0.232	0.000	0.000	0.000	0.000
169	A	358	MET	0	0.026	0.034	23.810	-0.324	-0.324	0.000	0.000	0.000	0.000
170	A	359	HIS	1	0.840	0.952	22.719	11.775	11.775	0.000	0.000	0.000	0.000
171	A	360	GLY	0	-0.004	0.007	24.526	0.206	0.206	0.000	0.000	0.000	0.000
172	A	361	GLY	0	0.021	-0.023	28.177	0.112	0.112	0.000	0.000	0.000	0.000
173	A	362	LEU	0	0.006	0.011	30.454	-0.188	-0.188	0.000	0.000	0.000	0.000
174	A	363	PRO	0	0.019	0.015	32.383	0.157	0.157	0.000	0.000	0.000	0.000
175	A	364	SER	0	-0.005	-0.025	35.171	0.003	0.003	0.000	0.000	0.000	0.000
176	A	365	ASP	-1	-0.844	-0.895	37.841	-7.568	-7.568	0.000	0.000	0.000	0.000
177	A	366	PRO	0	-0.063	-0.046	38.657	-0.141	-0.141	0.000	0.000	0.000	0.000
178	A	367	SER	0	-0.048	-0.045	39.691	0.068	0.068	0.000	0.000	0.000	0.000
179	A	368	ALA	0	-0.037	0.008	34.664	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	369	THR	0	-0.018	-0.029	34.240	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	370	LEU	0	0.033	-0.003	28.667	-0.229	-0.229	0.000	0.000	0.000	0.000
182	A	371	SER	0	-0.059	-0.033	29.277	-0.321	-0.321	0.000	0.000	0.000	0.000
183	A	372	ASP	-1	-0.806	-0.885	30.485	-9.077	-9.077	0.000	0.000	0.000	0.000
184	A	373	PHE	0	-0.004	-0.024	27.468	-0.173	-0.173	0.000	0.000	0.000	0.000
185	A	374	LYS	1	0.786	0.883	23.583	12.075	12.075	0.000	0.000	0.000	0.000
186	A	375	ASN	0	-0.015	-0.008	25.901	-0.697	-0.697	0.000	0.000	0.000	0.000
187	A	376	ILE	0	-0.023	0.006	26.540	0.201	0.201	0.000	0.000	0.000	0.000
188	A	377	ASP	-1	-0.897	-0.937	25.595	-12.082	-12.082	0.000	0.000	0.000	0.000
189	A	378	ARG	1	0.807	0.882	17.566	15.545	15.545	0.000	0.000	0.000	0.000
190	A	379	PHE	0	-0.070	-0.016	18.625	-0.452	-0.452	0.000	0.000	0.000	0.000
191	A	380	ALA	0	0.017	0.013	22.416	0.231	0.231	0.000	0.000	0.000	0.000
192	A	381	GLN	0	0.016	-0.003	21.623	-0.189	-0.189	0.000	0.000	0.000	0.000
193	A	382	PRO	0	-0.016	-0.006	24.221	0.233	0.233	0.000	0.000	0.000	0.000
194	A	383	PRO	0	-0.001	0.019	27.013	0.235	0.235	0.000	0.000	0.000	0.000
195	A	384	ARG	1	0.944	0.963	30.735	7.810	7.810	0.000	0.000	0.000	0.000
196	A	385	ASP	-1	-0.928	-0.969	33.802	-8.075	-8.075	0.000	0.000	0.000	0.000
197	A	386	GLY	0	0.066	0.027	33.156	-0.213	-0.213	0.000	0.000	0.000	0.000
198	A	387	ALA	0	0.014	-0.012	31.582	-0.145	-0.145	0.000	0.000	0.000	0.000
199	A	388	PHE	0	0.034	0.025	24.371	-0.151	-0.151	0.000	0.000	0.000	0.000
200	A	389	MET	0	-0.017	0.023	27.683	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	390	GLU	-1	-0.721	-0.867	29.363	-8.642	-8.642	0.000	0.000	0.000	0.000
202	A	391	LEU	0	0.004	0.002	26.379	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	392	LEU	0	-0.077	-0.027	23.186	-0.349	-0.349	0.000	0.000	0.000	0.000
204	A	393	TRP	0	0.013	-0.011	26.426	-0.116	-0.116	0.000	0.000	0.000	0.000
205	A	394	ALA	0	-0.026	0.010	29.599	0.235	0.235	0.000	0.000	0.000	0.000
206	A	395	ASP	-1	-0.816	-0.911	31.295	-9.342	-9.342	0.000	0.000	0.000	0.000
207	A	396	PRO	0	-0.023	0.009	32.897	0.206	0.206	0.000	0.000	0.000	0.000
208	A	397	GLN	0	-0.019	-0.016	35.885	0.093	0.093	0.000	0.000	0.000	0.000
209	A	398	GLU	-1	-0.823	-0.927	39.278	-7.583	-7.583	0.000	0.000	0.000	0.000
210	A	399	ALA	0	-0.035	-0.005	41.946	0.151	0.151	0.000	0.000	0.000	0.000
211	A	400	ASN	0	-0.004	-0.016	43.345	-0.247	-0.247	0.000	0.000	0.000	0.000
212	A	401	GLY	0	0.002	0.007	44.466	0.110	0.110	0.000	0.000	0.000	0.000
213	A	402	MET	0	-0.003	-0.015	41.308	-0.246	-0.246	0.000	0.000	0.000	0.000
214	A	403	GLY	0	0.025	0.020	41.368	0.216	0.216	0.000	0.000	0.000	0.000
215	A	404	PRO	0	0.020	0.005	40.371	-0.191	-0.191	0.000	0.000	0.000	0.000
216	A	405	SER	0	-0.016	-0.005	35.822	0.046	0.046	0.000	0.000	0.000	0.000
217	A	406	GLN	0	-0.032	-0.034	37.837	0.198	0.198	0.000	0.000	0.000	0.000
218	A	407	ARG	1	0.920	0.952	34.437	8.435	8.435	0.000	0.000	0.000	0.000
219	A	408	GLY	0	0.053	0.033	33.012	-0.133	-0.133	0.000	0.000	0.000	0.000
220	A	409	LEU	0	-0.018	0.004	33.052	-0.174	-0.174	0.000	0.000	0.000	0.000
221	A	410	GLY	0	0.042	0.030	34.136	0.147	0.147	0.000	0.000	0.000	0.000
222	A	411	HIS	0	-0.070	-0.057	35.176	0.443	0.443	0.000	0.000	0.000	0.000
223	A	412	ALA	0	0.006	0.004	35.759	-0.242	-0.242	0.000	0.000	0.000	0.000
224	A	413	PHE	0	0.029	0.008	32.916	0.222	0.222	0.000	0.000	0.000	0.000
225	A	414	GLY	0	0.058	0.023	38.440	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	415	PRO	0	-0.037	-0.029	39.697	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	416	ASP	-1	-0.818	-0.894	40.624	-7.050	-7.050	0.000	0.000	0.000	0.000
228	A	417	ILE	0	-0.023	0.001	38.050	0.007	0.007	0.000	0.000	0.000	0.000
229	A	418	THR	0	0.018	-0.010	34.898	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	419	ASP	-1	-0.815	-0.878	37.235	-7.473	-7.473	0.000	0.000	0.000	0.000
231	A	420	ARG	1	0.895	0.950	39.462	7.039	7.039	0.000	0.000	0.000	0.000
232	A	421	PHE	0	0.057	0.025	31.804	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	422	LEU	0	-0.011	-0.002	33.109	-0.125	-0.125	0.000	0.000	0.000	0.000
234	A	423	ARG	1	0.815	0.880	36.001	7.201	7.201	0.000	0.000	0.000	0.000
235	A	424	ASN	0	-0.041	-0.021	38.392	0.152	0.152	0.000	0.000	0.000	0.000
236	A	425	ASN	0	-0.028	-0.015	33.294	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	426	LYS	1	0.868	0.941	33.952	7.979	7.979	0.000	0.000	0.000	0.000
238	A	427	LEU	0	0.016	0.034	30.172	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	428	ARG	1	0.753	0.870	32.471	9.516	9.516	0.000	0.000	0.000	0.000
240	A	429	LYS	1	0.779	0.864	30.988	8.931	8.931	0.000	0.000	0.000	0.000
241	A	430	ILE	0	0.008	0.011	29.324	-0.233	-0.233	0.000	0.000	0.000	0.000
242	A	431	PHE	0	-0.018	-0.019	24.731	0.159	0.159	0.000	0.000	0.000	0.000
243	A	432	ARG	1	0.803	0.891	26.298	9.341	9.341	0.000	0.000	0.000	0.000
244	A	433	SER	0	-0.024	-0.024	24.189	-0.244	-0.244	0.000	0.000	0.000	0.000
245	A	434	HIS	0	-0.045	0.003	25.360	0.097	0.097	0.000	0.000	0.000	0.000
246	A	435	GLU	-1	-0.897	-0.951	27.058	-8.523	-8.523	0.000	0.000	0.000	0.000
247	A	436	LEU	0	-0.067	-0.024	29.027	-0.152	-0.152	0.000	0.000	0.000	0.000
248	A	437	ARG	1	0.766	0.842	29.746	9.226	9.226	0.000	0.000	0.000	0.000
249	A	438	MET	0	0.038	0.021	30.716	-0.278	-0.278	0.000	0.000	0.000	0.000
250	A	439	GLY	0	0.029	0.013	32.311	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	440	GLY	0	0.017	0.030	28.340	-0.116	-0.116	0.000	0.000	0.000	0.000
252	A	441	VAL	0	-0.027	-0.042	27.518	-0.299	-0.299	0.000	0.000	0.000	0.000
253	A	442	GLN	0	-0.072	-0.017	29.481	0.243	0.243	0.000	0.000	0.000	0.000
254	A	443	PHE	0	-0.017	0.016	32.258	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	444	GLU	-1	-0.736	-0.848	33.167	-8.662	-8.662	0.000	0.000	0.000	0.000
256	A	445	GLN	0	0.017	0.005	36.435	-0.216	-0.216	0.000	0.000	0.000	0.000
257	A	446	LYS	1	0.890	0.935	38.812	6.927	6.927	0.000	0.000	0.000	0.000
258	A	447	GLY	0	0.060	0.034	36.579	0.078	0.078	0.000	0.000	0.000	0.000
259	A	448	LYS	1	0.851	0.926	35.616	7.432	7.432	0.000	0.000	0.000	0.000
260	A	449	LEU	0	0.034	0.018	31.754	-0.225	-0.225	0.000	0.000	0.000	0.000
261	A	450	MET	0	-0.043	-0.012	29.597	0.069	0.069	0.000	0.000	0.000	0.000
262	A	451	THR	0	-0.004	0.009	28.783	-0.302	-0.302	0.000	0.000	0.000	0.000
263	A	452	VAL	0	-0.022	-0.015	23.935	0.202	0.202	0.000	0.000	0.000	0.000
264	A	453	PHE	0	0.039	0.020	24.772	-0.289	-0.289	0.000	0.000	0.000	0.000
265	A	454	SER	0	-0.009	-0.010	20.802	0.137	0.137	0.000	0.000	0.000	0.000
266	A	455	ALA	0	0.023	0.023	21.572	-0.490	-0.490	0.000	0.000	0.000	0.000
267	A	456	PRO	0	-0.017	0.014	22.963	0.473	0.473	0.000	0.000	0.000	0.000
268	A	457	ASN	0	-0.009	-0.005	25.930	0.058	0.058	0.000	0.000	0.000	0.000
269	A	458	TYR	0	0.049	0.032	24.794	-0.126	-0.126	0.000	0.000	0.000	0.000
270	A	459	CYS	0	-0.042	-0.038	26.381	0.316	0.316	0.000	0.000	0.000	0.000
271	A	460	ASP	-1	-0.810	-0.881	26.611	-10.307	-10.307	0.000	0.000	0.000	0.000
272	A	461	SER	0	-0.043	-0.018	29.004	0.339	0.339	0.000	0.000	0.000	0.000
273	A	462	GLN	0	-0.053	-0.025	30.875	0.245	0.245	0.000	0.000	0.000	0.000
274	A	463	GLY	0	0.048	0.023	32.004	0.141	0.141	0.000	0.000	0.000	0.000
275	A	464	ASN	0	-0.078	-0.050	27.463	0.142	0.142	0.000	0.000	0.000	0.000
276	A	465	LEU	0	0.034	0.022	29.062	-0.257	-0.257	0.000	0.000	0.000	0.000
277	A	466	GLY	0	-0.011	0.017	24.922	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	467	GLY	0	0.008	-0.026	25.366	0.208	0.208	0.000	0.000	0.000	0.000
279	A	468	VAL	0	-0.026	-0.014	20.707	-0.547	-0.547	0.000	0.000	0.000	0.000
280	A	469	ILE	0	-0.006	0.009	23.278	0.511	0.511	0.000	0.000	0.000	0.000
281	A	470	HIS	0	-0.015	-0.008	21.525	-0.971	-0.971	0.000	0.000	0.000	0.000
282	A	471	VAL	0	0.015	0.004	23.016	0.580	0.580	0.000	0.000	0.000	0.000
283	A	472	VAL	0	0.009	-0.002	23.688	-0.599	-0.599	0.000	0.000	0.000	0.000
284	A	473	PRO	0	0.006	-0.004	25.749	0.478	0.478	0.000	0.000	0.000	0.000
285	A	474	GLY	0	-0.017	-0.005	28.871	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	475	HIS	0	-0.044	-0.013	28.479	0.307	0.307	0.000	0.000	0.000	0.000
287	A	476	GLY	0	-0.004	0.003	29.963	-0.196	-0.196	0.000	0.000	0.000	0.000
288	A	477	ILE	0	-0.037	-0.028	30.596	0.261	0.261	0.000	0.000	0.000	0.000
289	A	478	LEU	0	-0.024	0.011	33.199	-0.041	-0.041	0.000	0.000	0.000	0.000
290	A	479	GLN	0	0.011	-0.008	35.432	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	480	ALA	0	0.022	0.016	37.659	-0.035	-0.035	0.000	0.000	0.000	0.000
292	A	481	GLY	0	-0.008	-0.009	39.573	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	482	ARG	1	0.851	0.925	30.960	8.990	8.990	0.000	0.000	0.000	0.000
294	A	483	ASN	0	0.007	-0.026	32.728	-0.258	-0.258	0.000	0.000	0.000	0.000
295	A	484	ASP	-1	-0.811	-0.886	34.921	-8.182	-8.182	0.000	0.000	0.000	0.000
296	A	485	ASP	-1	-0.759	-0.860	32.530	-9.135	-9.135	0.000	0.000	0.000	0.000
297	A	486	GLN	0	0.049	0.009	33.056	-0.289	-0.289	0.000	0.000	0.000	0.000
298	A	487	ASN	0	-0.023	-0.002	29.020	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	488	LEU	0	-0.004	0.007	28.214	-0.412	-0.412	0.000	0.000	0.000	0.000
300	A	489	ILE	0	-0.009	0.005	26.553	0.302	0.302	0.000	0.000	0.000	0.000
301	A	490	ILE	0	-0.013	0.004	26.977	-0.359	-0.359	0.000	0.000	0.000	0.000
302	A	491	GLU	-1	-0.863	-0.918	24.844	-11.092	-11.092	0.000	0.000	0.000	0.000
303	A	492	THR	0	0.008	-0.004	26.676	-0.144	-0.144	0.000	0.000	0.000	0.000
304	A	493	PHE	0	-0.081	-0.041	21.621	-0.129	-0.129	0.000	0.000	0.000	0.000
305	A	494	GLU	-1	-0.876	-0.936	26.057	-9.324	-9.324	0.000	0.000	0.000	0.000
306	A	495	ALA	0	0.002	-0.012	25.336	-0.432	-0.432	0.000	0.000	0.000	0.000
307	A	496	VAL	0	-0.060	-0.027	21.734	0.151	0.151	0.000	0.000	0.000	0.000
308	A	497	GLU	-1	-0.929	-0.950	24.692	-9.935	-9.935	0.000	0.000	0.000	0.000
309	A	498	HIS	1	0.745	0.840	21.966	10.526	10.526	0.000	0.000	0.000	0.000
310	A	499	PRO	0	0.006	-0.001	20.916	0.382	0.382	0.000	0.000	0.000	0.000
311	A	500	ASP	-1	-0.865	-0.909	24.073	-9.848	-9.848	0.000	0.000	0.000	0.000
312	A	501	ILE	0	-0.088	-0.048	21.790	0.090	0.090	0.000	0.000	0.000	0.000
313	A	502	LYS	1	1.008	1.009	25.510	9.030	9.030	0.000	0.000	0.000	0.000
314	A	503	PRO	0	0.012	0.023	24.799	-0.385	-0.385	0.000	0.000	0.000	0.000
315	A	504	MET	0	-0.025	-0.021	24.405	0.392	0.392	0.000	0.000	0.000	0.000
316	A	505	ALA	0	-0.038	-0.006	24.282	0.263	0.263	0.000	0.000	0.000	0.000
317	A	506	TYR	0	-0.091	-0.060	20.099	-0.257	-0.257	0.000	0.000	0.000	0.000
318	A	507	SER	-1	-0.947	-0.965	24.952	-9.531	-9.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:190:MET)