FMO DATABASE

FMODB ID: NLJJQ

Calculation Name: 3M6C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3M6C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE9

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1990195.015622
FMO2-HF: Nuclear repulsion	1918981.079472
FMO2-HF: Total energy	-71213.93615
FMO2-MP2: Total energy	-71426.844533

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:184:GLU)

Summations of interaction energy for fragment #1(A:184:GLU)

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.
-8.822	-4.359	3.228	-3.146	-4.545	-0.005

Interaction energy analysis for fragmet #1(A:184:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.035

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	186	GLU	-1	-0.905	-0.948	1.916	1.523	5.372	3.199	-2.939	-4.109	-0.001
4	A	187	PHE	0	-0.060	-0.026	3.372	-7.301	-6.687	0.029	-0.207	-0.436	-0.004
5	A	188	THR	0	-0.011	-0.003	6.155	1.402	1.402	0.000	0.000	0.000	0.000
6	A	189	GLU	-1	-0.929	-0.975	9.560	-1.019	-1.019	0.000	0.000	0.000	0.000
7	A	190	GLY	0	0.029	0.016	12.740	0.106	0.106	0.000	0.000	0.000	0.000
8	A	191	ILE	0	-0.048	-0.011	12.966	-0.413	-0.413	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.045	0.020	13.877	0.339	0.339	0.000	0.000	0.000	0.000
10	A	193	PHE	0	-0.054	-0.059	15.086	-0.360	-0.360	0.000	0.000	0.000	0.000
11	A	194	ASP	-1	-0.848	-0.908	16.970	-1.517	-1.517	0.000	0.000	0.000	0.000
12	A	195	LYS	1	0.805	0.904	19.635	1.212	1.212	0.000	0.000	0.000	0.000
13	A	196	GLY	0	0.080	0.079	22.965	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	197	PHE	0	-0.063	-0.033	25.030	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	198	LEU	0	-0.036	-0.020	28.415	0.025	0.025	0.000	0.000	0.000	0.000
16	A	199	SER	0	-0.013	-0.017	31.298	0.047	0.047	0.000	0.000	0.000	0.000
17	A	200	ALA	0	0.030	0.016	32.780	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	201	TYR	0	-0.046	-0.029	33.911	0.025	0.025	0.000	0.000	0.000	0.000
19	A	202	PHE	0	0.009	-0.001	31.623	0.003	0.003	0.000	0.000	0.000	0.000
20	A	203	VAL	0	-0.059	0.000	30.354	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	204	THR	0	-0.027	-0.027	30.146	0.007	0.007	0.000	0.000	0.000	0.000
22	A	205	ASP	-1	-0.832	-0.908	29.059	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	206	PHE	0	-0.005	-0.016	30.289	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	207	ASP	-1	-0.942	-0.950	30.701	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	208	ASN	0	-0.100	-0.066	25.539	0.042	0.042	0.000	0.000	0.000	0.000
26	A	209	GLN	0	-0.067	-0.035	26.346	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	210	GLN	0	0.043	0.016	23.471	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	211	ALA	0	-0.017	0.004	27.001	0.048	0.048	0.000	0.000	0.000	0.000
29	A	212	VAL	0	0.018	0.021	25.264	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	213	LEU	0	-0.071	-0.045	26.095	0.060	0.060	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.845	-0.929	25.744	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	215	ASP	-1	-0.888	-0.936	26.766	-0.493	-0.493	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.014	0.004	26.506	0.029	0.029	0.000	0.000	0.000	0.000
34	A	217	LEU	0	0.018	0.003	27.618	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	218	ILE	0	-0.010	-0.015	23.772	0.004	0.004	0.000	0.000	0.000	0.000
36	A	219	LEU	0	0.009	0.014	27.988	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	220	LEU	0	0.001	0.012	24.375	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	221	HIS	0	-0.015	-0.015	28.211	0.050	0.050	0.000	0.000	0.000	0.000
39	A	222	GLN	0	0.026	0.015	27.592	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	223	ASP	-1	-0.768	-0.883	30.382	-0.793	-0.793	0.000	0.000	0.000	0.000
41	A	224	LYS	1	0.852	0.923	32.634	0.597	0.597	0.000	0.000	0.000	0.000
42	A	225	ILE	0	0.022	0.018	33.154	0.033	0.033	0.000	0.000	0.000	0.000
43	A	226	SER	0	0.023	-0.003	36.465	0.021	0.021	0.000	0.000	0.000	0.000
44	A	227	SER	0	0.018	-0.002	39.797	0.034	0.034	0.000	0.000	0.000	0.000
45	A	228	LEU	0	0.068	0.040	41.800	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	229	PRO	0	0.004	-0.015	43.171	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	230	ASP	-1	-0.859	-0.929	40.749	-0.492	-0.492	0.000	0.000	0.000	0.000
48	A	231	LEU	0	0.044	0.023	36.458	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	232	LEU	0	-0.012	-0.004	39.958	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	233	PRO	0	0.043	0.020	42.192	0.004	0.004	0.000	0.000	0.000	0.000
51	A	234	LEU	0	0.000	0.014	34.886	0.003	0.003	0.000	0.000	0.000	0.000
52	A	235	LEU	0	-0.005	-0.011	37.055	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	236	GLU	-1	-0.930	-0.968	39.332	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	237	LYS	1	0.859	0.927	39.584	0.469	0.469	0.000	0.000	0.000	0.000
55	A	238	VAL	0	0.039	0.019	34.757	0.005	0.005	0.000	0.000	0.000	0.000
56	A	239	ALA	0	0.001	0.016	37.566	0.011	0.011	0.000	0.000	0.000	0.000
57	A	240	GLY	0	-0.025	-0.005	39.780	0.020	0.020	0.000	0.000	0.000	0.000
58	A	241	THR	0	-0.067	-0.056	36.392	0.005	0.005	0.000	0.000	0.000	0.000
59	A	242	GLY	0	-0.035	-0.014	37.753	0.009	0.009	0.000	0.000	0.000	0.000
60	A	243	LYS	1	0.820	0.905	30.258	0.524	0.524	0.000	0.000	0.000	0.000
61	A	244	PRO	0	-0.043	-0.014	30.119	0.000	0.000	0.000	0.000	0.000	0.000
62	A	245	LEU	0	-0.004	-0.005	30.856	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	246	LEU	0	0.006	0.007	24.105	0.023	0.023	0.000	0.000	0.000	0.000
64	A	247	ILE	0	-0.005	-0.011	28.452	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	248	VAL	0	0.000	0.004	24.110	0.000	0.000	0.000	0.000	0.000	0.000
66	A	249	ALA	0	0.018	0.018	27.365	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.905	-0.948	28.435	-0.858	-0.858	0.000	0.000	0.000	0.000
68	A	251	ASP	-1	-0.819	-0.937	30.177	-0.653	-0.653	0.000	0.000	0.000	0.000
69	A	252	VAL	0	-0.019	0.002	31.789	0.006	0.006	0.000	0.000	0.000	0.000
70	A	253	GLU	-1	-0.858	-0.932	34.306	-0.504	-0.504	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.018	0.000	37.613	0.005	0.005	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.873	-0.946	41.187	-0.320	-0.320	0.000	0.000	0.000	0.000
73	A	256	ALA	0	-0.031	-0.003	38.297	0.008	0.008	0.000	0.000	0.000	0.000
74	A	257	LEU	0	0.011	0.011	35.077	0.004	0.004	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.022	0.021	38.171	0.013	0.013	0.000	0.000	0.000	0.000
76	A	259	THR	0	-0.011	-0.014	41.337	0.013	0.013	0.000	0.000	0.000	0.000
77	A	260	LEU	0	0.022	0.022	35.071	0.011	0.011	0.000	0.000	0.000	0.000
78	A	261	VAL	0	0.016	0.007	37.183	0.013	0.013	0.000	0.000	0.000	0.000
79	A	262	VAL	0	-0.004	-0.004	38.773	0.019	0.019	0.000	0.000	0.000	0.000
80	A	263	ASN	0	-0.032	-0.021	39.933	0.038	0.038	0.000	0.000	0.000	0.000
81	A	264	ALA	0	0.038	0.044	35.948	0.009	0.009	0.000	0.000	0.000	0.000
82	A	265	ILE	0	-0.018	-0.008	37.761	0.021	0.021	0.000	0.000	0.000	0.000
83	A	266	ARG	1	0.837	0.905	40.267	0.272	0.272	0.000	0.000	0.000	0.000
84	A	267	LYS	1	0.927	0.968	35.862	0.244	0.244	0.000	0.000	0.000	0.000
85	A	268	THR	0	-0.022	-0.020	39.837	0.000	0.000	0.000	0.000	0.000	0.000
86	A	269	LEU	0	0.018	0.004	35.808	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	270	LYS	1	0.845	0.932	30.573	0.345	0.345	0.000	0.000	0.000	0.000
88	A	271	ALA	0	0.033	0.017	32.546	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	272	VAL	0	-0.011	-0.005	28.118	0.035	0.035	0.000	0.000	0.000	0.000
90	A	273	ALA	0	0.011	0.017	29.913	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	274	VAL	0	0.010	0.001	24.209	0.035	0.035	0.000	0.000	0.000	0.000
92	A	275	LYS	1	0.834	0.920	26.680	0.702	0.702	0.000	0.000	0.000	0.000
93	A	276	GLY	0	0.070	0.031	24.384	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	277	PRO	0	-0.047	-0.016	19.892	0.075	0.075	0.000	0.000	0.000	0.000
95	A	278	TYR	0	-0.018	-0.025	15.476	0.080	0.080	0.000	0.000	0.000	0.000
96	A	279	PHE	0	0.055	0.013	22.348	0.115	0.115	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.026	0.010	24.202	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	281	ASP	-1	-0.807	-0.897	24.513	-1.229	-1.229	0.000	0.000	0.000	0.000
99	A	282	ARG	1	0.819	0.897	15.263	2.615	2.615	0.000	0.000	0.000	0.000
100	A	283	ARG	1	0.765	0.879	21.095	0.926	0.926	0.000	0.000	0.000	0.000
101	A	284	LYS	1	0.892	0.937	23.624	1.124	1.124	0.000	0.000	0.000	0.000
102	A	285	ALA	0	0.041	0.012	20.478	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	286	PHE	0	0.033	0.011	15.601	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	287	LEU	0	0.007	0.009	20.062	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	288	GLU	-1	-0.820	-0.904	22.086	-1.589	-1.589	0.000	0.000	0.000	0.000
106	A	289	ASP	-1	-0.789	-0.855	16.912	-2.797	-2.797	0.000	0.000	0.000	0.000
107	A	290	LEU	0	0.021	0.009	18.927	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	291	ALA	0	-0.028	0.007	20.555	0.082	0.082	0.000	0.000	0.000	0.000
109	A	292	VAL	0	-0.026	-0.015	18.484	0.058	0.058	0.000	0.000	0.000	0.000
110	A	293	VAL	0	-0.018	-0.014	15.994	0.058	0.058	0.000	0.000	0.000	0.000
111	A	294	THR	0	-0.041	-0.042	19.265	0.148	0.148	0.000	0.000	0.000	0.000
112	A	295	GLY	0	0.014	0.025	22.609	0.123	0.123	0.000	0.000	0.000	0.000
113	A	296	GLY	0	0.026	0.024	24.925	0.094	0.094	0.000	0.000	0.000	0.000
114	A	297	GLN	0	-0.074	-0.045	26.589	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	298	VAL	0	-0.023	-0.009	25.893	0.033	0.033	0.000	0.000	0.000	0.000
116	A	299	VAL	0	0.013	-0.003	28.783	0.029	0.029	0.000	0.000	0.000	0.000
117	A	300	ASN	0	0.006	-0.047	31.013	0.012	0.012	0.000	0.000	0.000	0.000
118	A	301	PRO	0	0.017	0.010	33.198	0.014	0.014	0.000	0.000	0.000	0.000
119	A	302	ASP	-1	-0.872	-0.920	34.108	-0.719	-0.719	0.000	0.000	0.000	0.000
120	A	303	ALA	0	-0.133	-0.062	33.508	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	304	GLY	0	-0.015	-0.006	35.632	0.017	0.017	0.000	0.000	0.000	0.000
122	A	305	MET	0	-0.034	0.029	33.194	0.009	0.009	0.000	0.000	0.000	0.000
123	A	306	VAL	0	0.028	0.008	37.738	0.005	0.005	0.000	0.000	0.000	0.000
124	A	307	LEU	0	-0.038	-0.016	35.646	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	308	ARG	1	0.830	0.905	38.805	0.434	0.434	0.000	0.000	0.000	0.000
126	A	309	GLU	-1	-0.962	-0.981	41.117	-0.469	-0.469	0.000	0.000	0.000	0.000
127	A	310	VAL	0	0.000	0.026	36.065	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	311	GLY	0	-0.037	-0.045	37.589	0.041	0.041	0.000	0.000	0.000	0.000
129	A	312	LEU	0	-0.004	-0.012	35.197	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	313	GLU	-1	-0.845	-0.912	33.456	-0.615	-0.615	0.000	0.000	0.000	0.000
131	A	314	VAL	0	-0.018	-0.005	32.077	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	315	LEU	0	-0.059	-0.020	30.310	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	316	GLY	0	0.065	0.039	26.219	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	317	SER	0	-0.085	-0.050	25.775	0.095	0.095	0.000	0.000	0.000	0.000
135	A	318	ALA	0	0.057	0.014	22.028	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	319	ARG	1	0.849	0.933	19.578	0.616	0.616	0.000	0.000	0.000	0.000
137	A	320	ARG	1	0.909	0.955	21.045	0.479	0.479	0.000	0.000	0.000	0.000
138	A	321	VAL	0	-0.011	-0.001	21.806	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	322	VAL	0	-0.015	0.000	20.917	0.126	0.126	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.013	0.004	21.775	-0.107	-0.107	0.000	0.000	0.000	0.000
141	A	324	SER	0	0.028	-0.005	21.245	0.135	0.135	0.000	0.000	0.000	0.000
142	A	325	LYS	1	0.964	0.970	24.240	0.291	0.291	0.000	0.000	0.000	0.000
143	A	326	ASP	-1	-0.991	-1.003	22.467	-0.577	-0.577	0.000	0.000	0.000	0.000
144	A	327	ASP	-1	-0.863	-0.910	18.695	-0.939	-0.939	0.000	0.000	0.000	0.000
145	A	328	THR	0	0.020	-0.011	19.785	0.169	0.169	0.000	0.000	0.000	0.000
146	A	329	VAL	0	0.007	0.007	15.832	-0.232	-0.232	0.000	0.000	0.000	0.000
147	A	330	ILE	0	-0.042	-0.016	17.940	0.198	0.198	0.000	0.000	0.000	0.000
148	A	331	VAL	0	0.025	0.006	16.701	-0.241	-0.241	0.000	0.000	0.000	0.000
149	A	332	ASP	-1	-0.754	-0.874	17.735	-0.720	-0.720	0.000	0.000	0.000	0.000
150	A	333	GLY	0	0.022	0.013	19.125	0.144	0.144	0.000	0.000	0.000	0.000
151	A	334	GLY	0	0.025	0.000	21.070	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.001	0.012	21.068	0.045	0.045	0.000	0.000	0.000	0.000
153	A	336	THR	0	-0.017	-0.020	21.881	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	337	ALA	0	0.061	0.016	19.454	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.899	-0.944	19.183	-1.472	-1.472	0.000	0.000	0.000	0.000
156	A	339	ALA	0	0.010	0.019	20.554	-0.145	-0.145	0.000	0.000	0.000	0.000
157	A	340	VAL	0	0.064	0.023	15.034	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	341	ALA	0	-0.003	0.001	15.979	-0.390	-0.390	0.000	0.000	0.000	0.000
159	A	342	ASN	0	-0.057	-0.048	16.815	-0.308	-0.308	0.000	0.000	0.000	0.000
160	A	343	ARG	1	0.774	0.877	16.906	2.083	2.083	0.000	0.000	0.000	0.000
161	A	344	ALA	0	0.053	0.015	12.548	-0.285	-0.285	0.000	0.000	0.000	0.000
162	A	345	LYS	1	0.874	0.937	13.829	1.757	1.757	0.000	0.000	0.000	0.000
163	A	346	HIS	0	-0.021	-0.005	16.307	0.009	0.009	0.000	0.000	0.000	0.000
164	A	347	LEU	0	0.019	-0.002	13.114	0.028	0.028	0.000	0.000	0.000	0.000
165	A	348	ARG	1	0.936	0.976	10.544	4.509	4.509	0.000	0.000	0.000	0.000
166	A	349	ALA	0	-0.024	-0.003	13.872	0.151	0.151	0.000	0.000	0.000	0.000
167	A	350	GLU	-1	-0.924	-0.969	16.850	-1.921	-1.921	0.000	0.000	0.000	0.000
168	A	351	ILE	0	-0.071	-0.038	10.626	0.028	0.028	0.000	0.000	0.000	0.000
169	A	352	ASP	-1	-0.925	-0.971	14.138	-3.312	-3.312	0.000	0.000	0.000	0.000
170	A	353	LYS	1	0.898	0.950	16.547	1.982	1.982	0.000	0.000	0.000	0.000
171	A	354	SER	0	-0.031	0.004	17.175	0.287	0.287	0.000	0.000	0.000	0.000
172	A	355	ASP	-1	-0.933	-0.966	18.410	-1.568	-1.568	0.000	0.000	0.000	0.000
173	A	356	SER	0	-0.018	-0.034	18.935	0.151	0.151	0.000	0.000	0.000	0.000
174	A	357	ASP	-1	-0.841	-0.918	14.954	-2.669	-2.669	0.000	0.000	0.000	0.000
175	A	358	TRP	0	0.028	0.021	14.824	-0.456	-0.456	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.815	-0.902	15.987	-2.248	-2.248	0.000	0.000	0.000	0.000
177	A	360	ARG	1	0.855	0.920	12.259	2.885	2.885	0.000	0.000	0.000	0.000
178	A	361	GLU	-1	-0.846	-0.894	11.040	-3.933	-3.933	0.000	0.000	0.000	0.000
179	A	362	LYS	1	0.724	0.843	11.679	2.418	2.418	0.000	0.000	0.000	0.000
180	A	363	LEU	0	-0.016	-0.012	13.422	0.035	0.035	0.000	0.000	0.000	0.000
181	A	364	GLY	0	0.036	0.020	9.189	-0.335	-0.335	0.000	0.000	0.000	0.000
182	A	365	GLU	-1	-0.792	-0.882	8.665	-4.264	-4.264	0.000	0.000	0.000	0.000
183	A	366	ARG	1	0.807	0.880	10.273	3.069	3.069	0.000	0.000	0.000	0.000
184	A	367	LEU	0	-0.024	-0.005	8.642	0.295	0.295	0.000	0.000	0.000	0.000
185	A	368	ALA	0	0.000	-0.006	6.440	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	369	LYS	1	0.878	0.931	8.015	3.759	3.759	0.000	0.000	0.000	0.000
187	A	370	LEU	0	-0.049	-0.023	11.491	0.530	0.530	0.000	0.000	0.000	0.000
188	A	371	ALA	0	-0.025	-0.019	9.034	0.514	0.514	0.000	0.000	0.000	0.000
189	A	372	GLY	0	0.043	0.034	11.046	0.448	0.448	0.000	0.000	0.000	0.000
190	A	373	GLY	0	-0.025	-0.010	11.751	0.553	0.553	0.000	0.000	0.000	0.000
191	A	374	VAL	0	-0.055	-0.023	15.419	0.286	0.286	0.000	0.000	0.000	0.000
192	A	375	ALA	0	-0.021	0.000	16.749	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	376	VAL	0	-0.071	-0.044	15.483	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	377	ILE	-1	-0.957	-0.957	18.904	-0.348	-0.348	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:GLU)