FMO DATABASE

FMODB ID: ML2JZ

Calculation Name: 3F79-E-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F79

Chain ID: E

ChEMBL ID:

UniProt ID: Q9I045

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3035702.373242
FMO2-HF: Nuclear repulsion	2942101.740885
FMO2-HF: Total energy	-93600.632357
FMO2-MP2: Total energy	-93875.746826

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:147:ALA)

Summations of interaction energy for fragment #1(A:147:ALA)

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.
-73.123	-69.615	0.414	-1.325	-2.597	-0.008

Interaction energy analysis for fragmet #1(A:147:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.923

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	149	LEU	0	0.073	0.030	2.842	-0.368	1.514	0.300	-0.789	-1.392	-0.003
4	A	150	ASN	0	0.032	0.020	2.878	7.570	8.965	0.115	-0.490	-1.020	-0.005
5	A	151	LEU	0	0.057	0.040	4.252	6.017	6.248	-0.001	-0.046	-0.185	0.000
6	A	152	LEU	0	0.014	0.003	6.029	6.018	6.018	0.000	0.000	0.000	0.000
7	A	153	GLN	0	-0.023	-0.024	6.789	0.247	0.247	0.000	0.000	0.000	0.000
8	A	154	GLU	-1	-0.984	-0.985	6.949	-35.735	-35.735	0.000	0.000	0.000	0.000
9	A	155	ASP	-1	-0.911	-0.959	9.573	-21.509	-21.509	0.000	0.000	0.000	0.000
10	A	156	GLN	0	0.019	0.001	11.769	3.094	3.094	0.000	0.000	0.000	0.000
11	A	157	ASN	0	0.000	-0.010	11.893	3.234	3.234	0.000	0.000	0.000	0.000
12	A	158	ALA	0	0.000	0.017	13.801	1.527	1.527	0.000	0.000	0.000	0.000
13	A	159	GLY	0	0.016	-0.002	15.687	1.348	1.348	0.000	0.000	0.000	0.000
14	A	160	ARG	1	0.885	0.940	17.001	17.492	17.492	0.000	0.000	0.000	0.000
15	A	161	GLN	0	-0.027	-0.015	18.047	0.656	0.656	0.000	0.000	0.000	0.000
16	A	162	VAL	0	-0.008	-0.002	19.789	0.875	0.875	0.000	0.000	0.000	0.000
17	A	163	GLN	0	0.014	-0.006	21.989	0.160	0.160	0.000	0.000	0.000	0.000
18	A	164	MET	0	-0.034	-0.022	21.248	0.727	0.727	0.000	0.000	0.000	0.000
19	A	165	ASN	0	-0.064	-0.030	24.311	0.222	0.222	0.000	0.000	0.000	0.000
20	A	166	MET	0	-0.034	0.015	26.301	0.395	0.395	0.000	0.000	0.000	0.000
21	A	167	LEU	0	0.023	0.018	26.928	0.409	0.409	0.000	0.000	0.000	0.000
22	A	168	PRO	0	-0.016	0.006	30.044	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	169	VAL	0	-0.025	-0.011	31.753	-0.284	-0.284	0.000	0.000	0.000	0.000
24	A	170	THR	0	0.010	0.027	31.608	0.398	0.398	0.000	0.000	0.000	0.000
25	A	171	PRO	0	0.007	-0.004	33.661	-0.243	-0.243	0.000	0.000	0.000	0.000
26	A	172	TRP	0	-0.042	-0.025	36.893	0.022	0.022	0.000	0.000	0.000	0.000
27	A	173	SER	0	0.009	0.006	39.246	0.050	0.050	0.000	0.000	0.000	0.000
28	A	174	ILE	0	-0.067	-0.032	43.073	0.045	0.045	0.000	0.000	0.000	0.000
29	A	175	GLU	-1	-0.875	-0.945	45.819	-6.286	-6.286	0.000	0.000	0.000	0.000
30	A	176	GLY	0	-0.031	-0.011	48.521	0.094	0.094	0.000	0.000	0.000	0.000
31	A	177	LEU	0	-0.039	-0.010	45.454	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	178	GLU	-1	-0.919	-0.967	39.844	-8.022	-8.022	0.000	0.000	0.000	0.000
33	A	179	PHE	0	0.000	-0.007	38.639	0.021	0.021	0.000	0.000	0.000	0.000
34	A	180	SER	0	-0.006	-0.011	35.466	-0.160	-0.160	0.000	0.000	0.000	0.000
35	A	181	HIS	0	0.039	0.039	29.862	0.385	0.385	0.000	0.000	0.000	0.000
36	A	182	ARG	1	0.952	0.997	25.048	11.322	11.322	0.000	0.000	0.000	0.000
37	A	183	ILE	0	0.026	-0.001	25.607	0.112	0.112	0.000	0.000	0.000	0.000
38	A	184	ILE	0	-0.070	-0.035	22.900	-0.395	-0.395	0.000	0.000	0.000	0.000
39	A	185	PRO	0	-0.024	-0.006	20.469	0.071	0.071	0.000	0.000	0.000	0.000
40	A	186	SER	0	0.035	0.014	20.951	-0.617	-0.617	0.000	0.000	0.000	0.000
41	A	187	LEU	0	-0.056	-0.034	15.448	-0.850	-0.850	0.000	0.000	0.000	0.000
42	A	188	TYR	0	-0.042	-0.015	11.625	-1.178	-1.178	0.000	0.000	0.000	0.000
43	A	189	LEU	0	0.034	0.024	17.174	0.714	0.714	0.000	0.000	0.000	0.000
44	A	190	SER	0	-0.031	-0.017	19.781	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	191	GLY	0	-0.003	-0.003	23.331	0.073	0.073	0.000	0.000	0.000	0.000
46	A	192	ASP	-1	-0.826	-0.899	26.344	-10.485	-10.485	0.000	0.000	0.000	0.000
47	A	193	PHE	0	-0.047	-0.046	27.509	-0.418	-0.418	0.000	0.000	0.000	0.000
48	A	194	VAL	0	0.027	0.021	30.086	0.347	0.347	0.000	0.000	0.000	0.000
49	A	195	ASP	-1	-0.761	-0.890	32.472	-9.545	-9.545	0.000	0.000	0.000	0.000
50	A	196	TYR	0	0.005	-0.035	34.439	0.298	0.298	0.000	0.000	0.000	0.000
51	A	197	PHE	0	-0.019	-0.004	37.406	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	198	ARG	1	0.887	0.947	40.326	7.090	7.090	0.000	0.000	0.000	0.000
53	A	199	VAL	0	-0.044	-0.026	43.786	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	200	ASP	-1	-0.888	-0.969	46.150	-6.337	-6.337	0.000	0.000	0.000	0.000
55	A	201	GLU	-1	-0.911	-0.952	48.059	-6.532	-6.532	0.000	0.000	0.000	0.000
56	A	202	ARG	0	0.045	0.053	49.413	0.048	0.048	0.000	0.000	0.000	0.000
57	A	203	ARG	1	0.897	0.974	48.440	6.433	6.433	0.000	0.000	0.000	0.000
58	A	204	VAL	0	-0.003	-0.002	43.056	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	205	ALA	0	-0.006	0.012	42.525	0.087	0.087	0.000	0.000	0.000	0.000
60	A	206	PHE	0	0.010	-0.009	39.722	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	207	TYR	0	-0.055	-0.043	34.012	0.068	0.068	0.000	0.000	0.000	0.000
62	A	208	LEU	0	0.003	0.021	32.520	-0.219	-0.219	0.000	0.000	0.000	0.000
63	A	209	ALA	0	-0.047	-0.028	33.079	0.245	0.245	0.000	0.000	0.000	0.000
64	A	210	ASP	0	0.000	-0.018	30.696	-0.406	-0.406	0.000	0.000	0.000	0.000
65	A	211	VAL	0	-0.043	-0.021	28.621	0.301	0.301	0.000	0.000	0.000	0.000
66	A	212	SER	0	0.005	0.001	29.329	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	213	GLY	0	0.029	0.012	27.006	-0.323	-0.323	0.000	0.000	0.000	0.000
68	A	214	HIS	1	0.937	0.989	20.983	13.869	13.869	0.000	0.000	0.000	0.000
69	A	215	GLY	0	0.026	0.020	20.220	-0.321	-0.321	0.000	0.000	0.000	0.000
70	A	216	ALA	0	0.021	-0.006	18.456	0.536	0.536	0.000	0.000	0.000	0.000
71	A	217	SER	0	-0.044	-0.026	20.544	0.734	0.734	0.000	0.000	0.000	0.000
72	A	218	SER	0	-0.020	-0.019	23.582	0.333	0.333	0.000	0.000	0.000	0.000
73	A	219	ALA	0	0.074	0.043	22.321	0.429	0.429	0.000	0.000	0.000	0.000
74	A	220	PHE	0	-0.011	-0.003	20.731	0.252	0.252	0.000	0.000	0.000	0.000
75	A	221	VAL	0	0.009	0.000	25.398	0.348	0.348	0.000	0.000	0.000	0.000
76	A	222	THR	0	-0.021	-0.009	26.303	0.340	0.340	0.000	0.000	0.000	0.000
77	A	223	VAL	0	0.023	0.006	25.188	0.323	0.323	0.000	0.000	0.000	0.000
78	A	224	LEU	0	-0.032	-0.015	28.489	0.366	0.366	0.000	0.000	0.000	0.000
79	A	225	LEU	0	0.016	0.010	31.574	0.376	0.376	0.000	0.000	0.000	0.000
80	A	226	LYS	1	0.881	0.943	31.086	10.063	10.063	0.000	0.000	0.000	0.000
81	A	227	PHE	0	-0.024	-0.015	32.254	0.307	0.307	0.000	0.000	0.000	0.000
82	A	228	MET	0	-0.070	-0.032	33.885	0.235	0.235	0.000	0.000	0.000	0.000
83	A	229	THR	0	0.010	0.005	36.458	0.238	0.238	0.000	0.000	0.000	0.000
84	A	230	THR	0	0.030	0.017	35.883	0.261	0.261	0.000	0.000	0.000	0.000
85	A	231	ARG	1	0.765	0.848	37.677	8.066	8.066	0.000	0.000	0.000	0.000
86	A	232	LEU	0	0.006	0.003	39.313	0.198	0.198	0.000	0.000	0.000	0.000
87	A	233	LEU	0	0.013	0.030	40.578	0.245	0.245	0.000	0.000	0.000	0.000
88	A	234	TYR	0	-0.084	-0.047	39.383	0.137	0.137	0.000	0.000	0.000	0.000
89	A	235	GLU	-1	-0.853	-0.882	43.908	-7.226	-7.226	0.000	0.000	0.000	0.000
90	A	236	SER	0	-0.013	-0.007	45.732	0.201	0.201	0.000	0.000	0.000	0.000
91	A	237	ARG	1	0.819	0.902	47.865	6.423	6.423	0.000	0.000	0.000	0.000
92	A	238	ARG	1	0.930	0.957	46.669	6.874	6.874	0.000	0.000	0.000	0.000
93	A	239	ASN	0	-0.030	-0.021	50.119	0.036	0.036	0.000	0.000	0.000	0.000
94	A	240	GLY	0	0.056	0.047	51.813	0.033	0.033	0.000	0.000	0.000	0.000
95	A	241	THR	0	-0.062	-0.031	54.764	0.070	0.070	0.000	0.000	0.000	0.000
96	A	242	LEU	0	0.030	-0.006	54.732	0.108	0.108	0.000	0.000	0.000	0.000
97	A	243	PRO	0	0.031	0.004	50.428	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	244	GLU	-1	-0.858	-0.917	48.544	-6.552	-6.552	0.000	0.000	0.000	0.000
99	A	245	PHE	0	-0.019	0.001	49.430	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	246	LYS	0	-0.037	-0.019	50.833	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	247	PRO	0	0.046	-0.001	46.154	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	248	SER	0	0.032	0.089	46.886	0.154	0.154	0.000	0.000	0.000	0.000
103	A	249	GLU	-1	-0.818	-0.920	46.295	-6.571	-6.571	0.000	0.000	0.000	0.000
104	A	250	VAL	0	0.009	0.000	42.079	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	251	LEU	0	0.009	0.003	41.597	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	252	ALA	0	0.029	0.018	42.244	-0.164	-0.164	0.000	0.000	0.000	0.000
107	A	253	HIS	0	-0.028	-0.009	40.536	0.044	0.044	0.000	0.000	0.000	0.000
108	A	254	ILE	0	0.014	-0.016	37.253	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	255	ASN	0	0.010	-0.008	38.680	-0.363	-0.363	0.000	0.000	0.000	0.000
110	A	256	ARG	1	0.954	0.976	40.078	7.092	7.092	0.000	0.000	0.000	0.000
111	A	257	GLY	0	-0.036	-0.017	37.899	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	258	LEU	0	-0.037	-0.022	33.981	-0.201	-0.201	0.000	0.000	0.000	0.000
113	A	259	ILE	0	0.007	0.018	36.746	-0.180	-0.180	0.000	0.000	0.000	0.000
114	A	260	ASN	0	-0.019	0.010	38.999	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	261	THR	0	0.001	-0.026	34.648	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	262	LYS	1	0.866	0.948	32.851	8.805	8.805	0.000	0.000	0.000	0.000
117	A	263	LEU	0	-0.013	-0.016	27.069	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	264	GLY	0	0.003	0.009	31.002	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	265	LYS	1	0.827	0.931	26.434	11.829	11.829	0.000	0.000	0.000	0.000
120	A	266	HIS	0	0.083	0.049	31.892	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	267	VAL	0	-0.028	-0.020	32.618	-0.302	-0.302	0.000	0.000	0.000	0.000
122	A	268	THR	0	0.003	0.015	34.271	0.468	0.468	0.000	0.000	0.000	0.000
123	A	269	MET	0	-0.002	-0.017	35.532	-0.147	-0.147	0.000	0.000	0.000	0.000
124	A	270	LEU	0	0.035	0.025	38.020	0.272	0.272	0.000	0.000	0.000	0.000
125	A	271	GLY	0	0.013	0.004	39.690	-0.168	-0.168	0.000	0.000	0.000	0.000
126	A	272	GLY	0	0.011	-0.003	41.777	0.190	0.190	0.000	0.000	0.000	0.000
127	A	273	VAL	0	-0.050	-0.024	43.858	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	274	ILE	0	0.007	0.013	45.841	0.136	0.136	0.000	0.000	0.000	0.000
129	A	275	ASP	-1	-0.901	-0.972	48.622	-6.132	-6.132	0.000	0.000	0.000	0.000
130	A	276	LEU	0	-0.005	-0.018	47.858	0.077	0.077	0.000	0.000	0.000	0.000
131	A	277	GLU	-1	-0.903	-0.944	52.002	-5.660	-5.660	0.000	0.000	0.000	0.000
132	A	278	LYS	1	0.858	0.929	55.278	5.788	5.788	0.000	0.000	0.000	0.000
133	A	279	ASN	0	-0.020	-0.014	54.035	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	280	SER	0	0.001	0.013	53.536	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	281	LEU	0	0.028	0.002	46.498	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	282	THR	0	-0.029	-0.016	49.534	0.151	0.151	0.000	0.000	0.000	0.000
137	A	283	TYR	0	-0.058	-0.053	45.895	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	284	SER	0	0.000	0.000	44.805	0.164	0.164	0.000	0.000	0.000	0.000
139	A	285	ILE	0	-0.053	-0.010	41.811	-0.203	-0.203	0.000	0.000	0.000	0.000
140	A	286	GLY	0	0.029	-0.002	41.165	0.115	0.115	0.000	0.000	0.000	0.000
141	A	287	GLY	0	-0.032	-0.033	39.661	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	288	HIS	0	-0.045	-0.008	39.553	0.227	0.227	0.000	0.000	0.000	0.000
143	A	289	LEU	0	0.009	0.033	36.198	0.008	0.008	0.000	0.000	0.000	0.000
144	A	290	PRO	0	-0.006	-0.004	36.501	0.257	0.257	0.000	0.000	0.000	0.000
145	A	291	LEU	0	0.026	0.010	39.561	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	292	PRO	0	-0.019	0.002	41.803	-0.106	-0.106	0.000	0.000	0.000	0.000
147	A	293	VAL	0	0.012	0.004	42.377	0.182	0.182	0.000	0.000	0.000	0.000
148	A	294	LEU	0	-0.022	-0.004	44.122	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	295	PHE	0	0.018	0.001	46.327	0.049	0.049	0.000	0.000	0.000	0.000
150	A	296	VAL	0	0.023	-0.005	48.103	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	297	GLU	-1	-0.869	-0.912	51.529	-5.954	-5.954	0.000	0.000	0.000	0.000
152	A	298	GLY	0	-0.034	-0.013	50.527	0.089	0.089	0.000	0.000	0.000	0.000
153	A	299	GLN	0	-0.059	-0.022	51.080	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	300	ALA	0	0.012	-0.004	46.874	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	301	GLY	0	-0.002	0.004	48.087	0.100	0.100	0.000	0.000	0.000	0.000
156	A	302	TYR	0	-0.082	-0.051	42.302	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	303	LEU	0	-0.022	0.006	47.046	0.161	0.161	0.000	0.000	0.000	0.000
158	A	304	GLU	-1	-0.831	-0.917	48.092	-6.377	-6.377	0.000	0.000	0.000	0.000
159	A	305	GLY	0	0.056	0.018	47.343	0.001	0.001	0.000	0.000	0.000	0.000
160	A	306	ARG	1	0.798	0.887	43.852	6.985	6.985	0.000	0.000	0.000	0.000
161	A	307	GLY	0	0.069	0.057	44.153	0.095	0.095	0.000	0.000	0.000	0.000
162	A	308	LEU	0	-0.001	-0.018	45.221	0.021	0.021	0.000	0.000	0.000	0.000
163	A	309	PRO	0	-0.037	-0.027	43.633	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	310	VAL	0	0.029	0.027	38.073	-0.213	-0.213	0.000	0.000	0.000	0.000
165	A	311	GLY	0	0.010	0.000	38.674	0.134	0.134	0.000	0.000	0.000	0.000
166	A	312	LEU	0	-0.012	-0.030	37.008	-0.310	-0.310	0.000	0.000	0.000	0.000
167	A	313	PHE	0	-0.051	-0.003	39.446	0.006	0.006	0.000	0.000	0.000	0.000
168	A	314	ASP	-1	-0.907	-0.953	43.061	-7.068	-7.068	0.000	0.000	0.000	0.000
169	A	315	ASP	-1	-0.894	-0.951	45.303	-6.708	-6.708	0.000	0.000	0.000	0.000
170	A	316	ALA	0	-0.055	-0.024	44.018	0.109	0.109	0.000	0.000	0.000	0.000
171	A	317	THR	0	-0.031	-0.010	45.867	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	318	TYR	0	-0.036	-0.014	42.812	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	319	ASP	-1	-0.708	-0.859	47.154	-6.691	-6.691	0.000	0.000	0.000	0.000
174	A	320	ASP	0	-0.058	-0.068	49.456	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	321	ARG	1	0.749	0.874	49.283	6.536	6.536	0.000	0.000	0.000	0.000
176	A	322	VAL	0	-0.018	-0.007	51.281	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	323	MET	0	-0.030	-0.005	49.850	0.091	0.091	0.000	0.000	0.000	0.000
178	A	324	GLU	-1	-0.855	-0.924	53.791	-5.679	-5.679	0.000	0.000	0.000	0.000
179	A	325	LEU	0	-0.013	0.002	49.579	-0.081	-0.081	0.000	0.000	0.000	0.000
180	A	326	PRO	0	-0.021	-0.001	52.663	0.100	0.100	0.000	0.000	0.000	0.000
181	A	327	PRO	0	-0.025	-0.010	53.178	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	328	SER	0	-0.009	-0.020	51.611	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	329	PHE	0	0.003	-0.013	46.905	0.042	0.042	0.000	0.000	0.000	0.000
184	A	330	SER	0	-0.017	-0.027	44.352	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	331	LEU	0	0.001	0.016	43.210	0.056	0.056	0.000	0.000	0.000	0.000
186	A	332	SER	0	-0.031	-0.020	39.526	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	333	LEU	0	-0.030	-0.007	37.510	0.127	0.127	0.000	0.000	0.000	0.000
188	A	334	PHE	0	0.011	-0.013	35.345	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	335	SER	0	0.017	-0.019	30.490	0.195	0.195	0.000	0.000	0.000	0.000
190	A	336	ASP	-1	-0.837	-0.887	30.884	-9.451	-9.451	0.000	0.000	0.000	0.000
191	A	337	GLY	0	-0.042	-0.010	30.013	0.112	0.112	0.000	0.000	0.000	0.000
192	A	338	ILE	0	-0.010	-0.015	30.966	0.164	0.164	0.000	0.000	0.000	0.000
193	A	339	LEU	0	-0.046	-0.021	30.511	-0.178	-0.178	0.000	0.000	0.000	0.000
194	A	340	ASP	-1	-0.801	-0.916	33.015	-8.527	-8.527	0.000	0.000	0.000	0.000
195	A	341	VAL	0	-0.042	-0.009	32.729	0.226	0.226	0.000	0.000	0.000	0.000
196	A	342	LEU	0	-0.058	-0.049	35.460	0.050	0.050	0.000	0.000	0.000	0.000
197	A	343	PRO	0	-0.072	-0.037	37.041	0.264	0.264	0.000	0.000	0.000	0.000
198	A	344	GLY	0	0.027	0.013	38.820	0.097	0.097	0.000	0.000	0.000	0.000
199	A	345	ALA	0	0.014	0.014	36.126	0.206	0.206	0.000	0.000	0.000	0.000
200	A	346	THR	0	-0.117	-0.077	38.237	0.152	0.152	0.000	0.000	0.000	0.000
201	A	347	LEU	0	0.044	0.034	40.714	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	348	LYS	1	0.943	0.976	38.212	7.903	7.903	0.000	0.000	0.000	0.000
203	A	349	GLU	-1	-0.956	-0.986	40.817	-6.736	-6.736	0.000	0.000	0.000	0.000
204	A	350	LYS	1	0.924	0.967	43.791	7.061	7.061	0.000	0.000	0.000	0.000
205	A	351	GLU	-1	-0.758	-0.899	37.203	-8.205	-8.205	0.000	0.000	0.000	0.000
206	A	352	ALA	0	0.024	0.014	40.282	-0.115	-0.115	0.000	0.000	0.000	0.000
207	A	353	SER	0	-0.004	0.010	42.177	0.075	0.075	0.000	0.000	0.000	0.000
208	A	354	LEU	0	-0.058	0.004	40.826	0.165	0.165	0.000	0.000	0.000	0.000
209	A	355	PRO	0	0.047	0.026	39.046	0.031	0.031	0.000	0.000	0.000	0.000
210	A	356	GLU	-1	-0.855	-0.930	41.130	-6.701	-6.701	0.000	0.000	0.000	0.000
211	A	357	GLN	0	-0.006	-0.008	44.677	0.016	0.016	0.000	0.000	0.000	0.000
212	A	358	VAL	0	0.013	-0.008	39.108	0.056	0.056	0.000	0.000	0.000	0.000
213	A	359	ALA	0	-0.055	-0.023	41.890	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	360	ALA	0	0.007	0.012	42.757	0.034	0.034	0.000	0.000	0.000	0.000
215	A	361	ALA	0	-0.046	-0.022	44.593	0.048	0.048	0.000	0.000	0.000	0.000
216	A	362	GLY	0	-0.005	0.002	41.524	0.000	0.000	0.000	0.000	0.000	0.000
217	A	363	GLY	0	0.025	0.004	42.252	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	364	THR	0	0.041	0.005	41.076	-0.199	-0.199	0.000	0.000	0.000	0.000
219	A	365	LEU	0	0.031	0.032	39.889	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	366	ASP	-1	-0.786	-0.907	33.946	-9.477	-9.477	0.000	0.000	0.000	0.000
221	A	367	GLY	0	0.019	0.019	35.308	-0.231	-0.231	0.000	0.000	0.000	0.000
222	A	368	LEU	0	-0.081	-0.037	36.118	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	369	ARG	1	0.813	0.904	34.169	8.070	8.070	0.000	0.000	0.000	0.000
224	A	370	GLN	0	0.015	-0.007	30.936	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	371	VAL	0	-0.039	-0.014	29.865	-0.372	-0.372	0.000	0.000	0.000	0.000
226	A	372	PHE	0	-0.045	-0.005	29.012	-0.169	-0.169	0.000	0.000	0.000	0.000
227	A	373	GLY	0	0.027	-0.002	26.362	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	374	LEU	0	-0.017	0.008	24.249	0.012	0.012	0.000	0.000	0.000	0.000
229	A	375	ALA	0	0.011	-0.002	20.383	-0.388	-0.388	0.000	0.000	0.000	0.000
230	A	376	ASN	0	-0.048	-0.051	18.064	0.080	0.080	0.000	0.000	0.000	0.000
231	A	377	LEU	0	-0.020	0.006	15.059	-0.473	-0.473	0.000	0.000	0.000	0.000
232	A	378	ALA	0	-0.041	-0.016	18.052	0.019	0.019	0.000	0.000	0.000	0.000
233	A	379	GLU	-1	-0.864	-0.936	19.786	-14.644	-14.644	0.000	0.000	0.000	0.000
234	A	380	MET	0	0.001	0.016	22.704	0.275	0.275	0.000	0.000	0.000	0.000
235	A	381	PRO	0	-0.062	-0.066	23.691	0.412	0.412	0.000	0.000	0.000	0.000
236	A	382	ASP	-1	-0.911	-0.949	24.219	-11.610	-11.610	0.000	0.000	0.000	0.000
237	A	383	ASP	-1	-0.774	-0.865	23.443	-13.601	-13.601	0.000	0.000	0.000	0.000
238	A	384	ILE	0	0.003	0.005	26.094	0.439	0.439	0.000	0.000	0.000	0.000
239	A	385	ALA	0	-0.007	-0.007	28.137	-0.221	-0.221	0.000	0.000	0.000	0.000
240	A	386	LEU	0	-0.009	-0.008	30.413	0.279	0.279	0.000	0.000	0.000	0.000
241	A	387	LEU	0	-0.037	-0.023	33.630	-0.219	-0.219	0.000	0.000	0.000	0.000
242	A	388	VAL	0	0.008	0.011	36.389	0.206	0.206	0.000	0.000	0.000	0.000
243	A	389	LEU	0	-0.013	-0.003	39.193	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	390	SER	0	-0.025	-0.014	42.271	0.158	0.158	0.000	0.000	0.000	0.000
245	A	391	ARG	1	0.931	0.956	44.676	6.175	6.175	0.000	0.000	0.000	0.000
246	A	392	ASN	-1	-0.907	-0.930	48.052	-6.351	-6.351	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:147:ALA)