FMO DATABASE

FMODB ID: 1V4MZ

Calculation Name: 6VC0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6VC0

Chain ID: A

ChEMBL ID:

UniProt ID:

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4070974.226525
FMO2-HF: Nuclear repulsion	3959725.246989
FMO2-HF: Total energy	-111248.979536
FMO2-MP2: Total energy	-111576.51778

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:GLN)

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

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.
61.822	65.36	0.861	-1.914	-2.484	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.914 / q_NPA : 0.950

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	LYS	1	0.875	0.950	2.620	19.922	23.050	0.863	-1.852	-2.139	-0.016
4	A	193	GLU	-1	-0.904	-0.944	4.809	-28.093	-27.921	-0.001	-0.005	-0.166	0.000
64	A	253	LYS	1	0.905	0.965	4.179	46.499	46.737	-0.001	-0.057	-0.179	0.000
5	A	194	ILE	0	-0.069	-0.026	6.797	1.115	1.115	0.000	0.000	0.000	0.000
6	A	195	LYS	1	1.062	1.023	10.420	20.917	20.917	0.000	0.000	0.000	0.000
7	A	196	LYS	1	0.906	0.919	12.873	14.481	14.481	0.000	0.000	0.000	0.000
8	A	197	GLU	-1	-0.948	-0.961	16.090	-15.259	-15.259	0.000	0.000	0.000	0.000
9	A	198	GLU	-1	-0.812	-0.898	12.148	-22.094	-22.094	0.000	0.000	0.000	0.000
10	A	199	LEU	0	-0.024	-0.021	14.024	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	200	SER	0	-0.051	-0.025	18.103	0.570	0.570	0.000	0.000	0.000	0.000
12	A	201	GLY	0	0.073	0.013	21.425	-0.348	-0.348	0.000	0.000	0.000	0.000
13	A	202	TRP	0	-0.070	-0.038	15.681	0.121	0.121	0.000	0.000	0.000	0.000
14	A	203	ASP	-1	-0.901	-0.937	22.921	-11.096	-11.096	0.000	0.000	0.000	0.000
15	A	204	GLY	0	-0.020	-0.001	25.983	0.432	0.432	0.000	0.000	0.000	0.000
16	A	205	ILE	0	-0.017	-0.021	27.788	0.040	0.040	0.000	0.000	0.000	0.000
17	A	206	PRO	0	-0.030	-0.006	26.165	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	207	LEU	0	-0.067	-0.028	24.009	0.347	0.347	0.000	0.000	0.000	0.000
19	A	208	THR	0	-0.011	-0.029	24.529	0.557	0.557	0.000	0.000	0.000	0.000
20	A	209	LYS	1	0.970	1.003	24.766	9.996	9.996	0.000	0.000	0.000	0.000
21	A	210	GLY	0	-0.001	-0.007	24.014	0.122	0.122	0.000	0.000	0.000	0.000
22	A	211	GLU	-1	-0.978	-0.980	25.000	-10.734	-10.734	0.000	0.000	0.000	0.000
23	A	212	PHE	0	0.039	-0.005	21.317	0.045	0.045	0.000	0.000	0.000	0.000
24	A	213	SER	0	-0.015	-0.006	19.292	-0.609	-0.609	0.000	0.000	0.000	0.000
25	A	214	THR	0	-0.064	-0.036	20.787	0.932	0.932	0.000	0.000	0.000	0.000
26	A	215	LEU	0	-0.009	0.010	20.082	-0.597	-0.597	0.000	0.000	0.000	0.000
27	A	216	TYR	0	0.068	0.032	21.475	0.528	0.528	0.000	0.000	0.000	0.000
28	A	217	LYS	1	0.971	0.995	21.843	11.456	11.456	0.000	0.000	0.000	0.000
29	A	218	GLY	0	0.003	0.001	21.081	0.434	0.434	0.000	0.000	0.000	0.000
30	A	219	GLU	-1	-0.905	-0.940	20.872	-12.302	-12.302	0.000	0.000	0.000	0.000
31	A	220	TYR	0	0.008	-0.005	11.291	-0.840	-0.840	0.000	0.000	0.000	0.000
32	A	221	HIS	0	-0.012	-0.025	14.500	1.039	1.039	0.000	0.000	0.000	0.000
33	A	222	LYS	1	0.916	0.952	19.025	12.829	12.829	0.000	0.000	0.000	0.000
34	A	223	SER	0	0.009	0.030	18.984	0.566	0.566	0.000	0.000	0.000	0.000
35	A	224	PRO	0	-0.041	-0.029	20.162	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	225	VAL	0	-0.016	0.003	16.341	-0.592	-0.592	0.000	0.000	0.000	0.000
37	A	226	ALA	0	0.005	0.009	18.657	0.912	0.912	0.000	0.000	0.000	0.000
38	A	227	ILE	0	-0.001	0.005	16.476	-1.230	-1.230	0.000	0.000	0.000	0.000
39	A	228	LYS	1	0.783	0.878	16.291	17.322	17.322	0.000	0.000	0.000	0.000
40	A	229	VAL	0	0.032	0.024	16.087	-1.079	-1.079	0.000	0.000	0.000	0.000
41	A	230	PHE	0	0.029	-0.004	15.367	0.786	0.786	0.000	0.000	0.000	0.000
42	A	231	SER	0	-0.017	-0.009	17.562	0.149	0.149	0.000	0.000	0.000	0.000
43	A	232	LYS	1	0.952	0.976	18.063	12.312	12.312	0.000	0.000	0.000	0.000
44	A	233	SER	0	0.068	0.036	18.201	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	234	GLN	0	0.049	0.027	20.208	-0.428	-0.428	0.000	0.000	0.000	0.000
46	A	235	ALA	0	0.009	0.004	16.666	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	236	ARG	1	0.871	0.938	12.055	17.022	17.022	0.000	0.000	0.000	0.000
48	A	237	SER	0	0.002	-0.002	17.007	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	238	ILE	0	-0.001	0.009	20.414	0.252	0.252	0.000	0.000	0.000	0.000
50	A	239	GLY	0	0.029	0.009	19.428	-0.582	-0.582	0.000	0.000	0.000	0.000
51	A	240	ILE	0	0.069	0.030	18.991	-0.707	-0.707	0.000	0.000	0.000	0.000
52	A	241	VAL	0	0.004	0.026	17.652	-0.473	-0.473	0.000	0.000	0.000	0.000
53	A	242	ARG	1	0.900	0.945	14.197	15.847	15.847	0.000	0.000	0.000	0.000
54	A	243	HIS	0	-0.045	-0.024	14.337	-1.694	-1.694	0.000	0.000	0.000	0.000
55	A	244	THR	0	0.000	-0.011	15.086	-0.807	-0.807	0.000	0.000	0.000	0.000
56	A	245	PHE	0	-0.005	-0.005	9.539	-0.761	-0.761	0.000	0.000	0.000	0.000
57	A	246	ASN	0	-0.027	-0.033	9.862	-2.905	-2.905	0.000	0.000	0.000	0.000
58	A	247	ASN	0	0.015	0.006	10.909	-1.913	-1.913	0.000	0.000	0.000	0.000
59	A	248	GLU	-1	-0.748	-0.835	12.383	-18.779	-18.779	0.000	0.000	0.000	0.000
60	A	249	ILE	0	-0.013	-0.014	7.234	-1.021	-1.021	0.000	0.000	0.000	0.000
61	A	250	ARG	1	0.787	0.864	7.569	19.789	19.789	0.000	0.000	0.000	0.000
62	A	251	THR	0	-0.015	-0.006	8.540	-1.990	-1.990	0.000	0.000	0.000	0.000
63	A	252	MET	0	0.002	-0.003	10.971	0.237	0.237	0.000	0.000	0.000	0.000
65	A	254	LYS	1	0.824	0.922	7.201	21.940	21.940	0.000	0.000	0.000	0.000
66	A	255	PHE	0	-0.002	-0.021	8.335	1.101	1.101	0.000	0.000	0.000	0.000
67	A	256	ASP	-1	-0.892	-0.935	9.454	-25.004	-25.004	0.000	0.000	0.000	0.000
68	A	257	SER	0	0.050	0.007	11.445	1.053	1.053	0.000	0.000	0.000	0.000
69	A	258	PRO	0	0.014	0.014	15.094	0.082	0.082	0.000	0.000	0.000	0.000
70	A	259	ASN	0	-0.037	-0.022	18.278	0.564	0.564	0.000	0.000	0.000	0.000
71	A	260	ILE	0	-0.043	-0.009	13.688	0.698	0.698	0.000	0.000	0.000	0.000
72	A	261	LEU	0	-0.043	-0.012	16.322	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	262	ARG	1	1.009	1.007	12.941	20.220	20.220	0.000	0.000	0.000	0.000
74	A	263	ILE	0	0.005	0.001	8.510	0.864	0.864	0.000	0.000	0.000	0.000
75	A	264	PHE	0	-0.050	-0.029	10.681	-1.568	-1.568	0.000	0.000	0.000	0.000
76	A	265	GLY	0	0.010	-0.022	7.662	-2.959	-2.959	0.000	0.000	0.000	0.000
77	A	266	ILE	0	-0.038	-0.007	6.411	2.424	2.424	0.000	0.000	0.000	0.000
78	A	267	CYS	0	-0.052	-0.010	8.828	-0.428	-0.428	0.000	0.000	0.000	0.000
79	A	268	ILE	0	0.014	-0.010	8.289	0.695	0.695	0.000	0.000	0.000	0.000
80	A	269	ASP	-1	-0.752	-0.847	11.273	-14.625	-14.625	0.000	0.000	0.000	0.000
81	A	270	GLU	-1	-0.934	-0.984	12.704	-17.918	-17.918	0.000	0.000	0.000	0.000
82	A	271	THR	0	-0.089	-0.063	16.019	0.860	0.860	0.000	0.000	0.000	0.000
83	A	272	VAL	0	-0.014	-0.002	18.936	0.740	0.740	0.000	0.000	0.000	0.000
84	A	273	THR	0	0.026	0.026	18.776	-0.584	-0.584	0.000	0.000	0.000	0.000
85	A	274	PRO	0	-0.023	-0.029	17.558	0.449	0.449	0.000	0.000	0.000	0.000
86	A	275	PRO	0	0.074	0.032	13.750	0.145	0.145	0.000	0.000	0.000	0.000
87	A	276	GLN	0	0.023	0.021	15.165	0.116	0.116	0.000	0.000	0.000	0.000
88	A	277	PHE	0	-0.003	0.010	11.392	-0.711	-0.711	0.000	0.000	0.000	0.000
89	A	278	SER	0	-0.023	-0.031	12.245	1.669	1.669	0.000	0.000	0.000	0.000
90	A	279	ILE	0	0.001	0.020	11.268	-1.657	-1.657	0.000	0.000	0.000	0.000
91	A	280	VAL	0	0.015	0.017	12.118	1.687	1.687	0.000	0.000	0.000	0.000
92	A	281	MET	0	-0.009	-0.014	12.665	-1.953	-1.953	0.000	0.000	0.000	0.000
93	A	282	GLU	-1	-0.785	-0.907	15.302	-16.304	-16.304	0.000	0.000	0.000	0.000
94	A	283	TYR	0	-0.010	0.003	17.859	0.436	0.436	0.000	0.000	0.000	0.000
95	A	284	CYS	0	-0.037	-0.017	21.365	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	285	GLU	-1	-0.796	-0.897	24.040	-12.443	-12.443	0.000	0.000	0.000	0.000
97	A	286	LEU	0	-0.018	-0.007	27.571	0.396	0.396	0.000	0.000	0.000	0.000
98	A	287	GLY	0	-0.067	-0.018	27.075	0.323	0.323	0.000	0.000	0.000	0.000
99	A	288	THR	0	-0.041	-0.040	26.416	-0.219	-0.219	0.000	0.000	0.000	0.000
100	A	289	LEU	0	0.021	0.009	27.603	0.299	0.299	0.000	0.000	0.000	0.000
101	A	290	ARG	1	0.766	0.851	29.376	9.224	9.224	0.000	0.000	0.000	0.000
102	A	291	GLU	-1	-0.761	-0.867	29.769	-10.210	-10.210	0.000	0.000	0.000	0.000
103	A	292	LEU	0	-0.028	-0.007	30.760	0.255	0.255	0.000	0.000	0.000	0.000
104	A	293	LEU	0	0.007	0.005	32.957	0.284	0.284	0.000	0.000	0.000	0.000
105	A	294	ASP	-1	-0.788	-0.869	35.484	-8.272	-8.272	0.000	0.000	0.000	0.000
106	A	295	LYS	1	0.832	0.933	33.280	9.701	9.701	0.000	0.000	0.000	0.000
107	A	296	ASP	-1	-0.835	-0.910	37.623	-7.863	-7.863	0.000	0.000	0.000	0.000
108	A	297	LYS	1	0.860	0.913	38.305	7.663	7.663	0.000	0.000	0.000	0.000
109	A	298	ASP	-1	-0.896	-0.927	40.711	-7.172	-7.172	0.000	0.000	0.000	0.000
110	A	299	ILE	0	-0.061	-0.025	35.325	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	300	ILE	0	0.058	0.035	39.179	0.037	0.037	0.000	0.000	0.000	0.000
112	A	301	PHE	0	0.098	0.020	38.471	-0.299	-0.299	0.000	0.000	0.000	0.000
113	A	302	ALA	0	0.046	0.034	37.767	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	303	LEU	0	0.017	0.002	33.650	-0.296	-0.296	0.000	0.000	0.000	0.000
115	A	304	ARG	1	0.837	0.915	33.591	7.860	7.860	0.000	0.000	0.000	0.000
116	A	305	ILE	0	0.070	0.029	33.549	-0.291	-0.291	0.000	0.000	0.000	0.000
117	A	306	VAL	0	0.008	0.011	30.259	-0.356	-0.356	0.000	0.000	0.000	0.000
118	A	307	LEU	0	-0.021	-0.023	29.337	-0.515	-0.515	0.000	0.000	0.000	0.000
119	A	308	VAL	0	0.004	0.008	28.654	-0.461	-0.461	0.000	0.000	0.000	0.000
120	A	309	LEU	0	0.027	0.021	28.508	-0.501	-0.501	0.000	0.000	0.000	0.000
121	A	310	GLN	0	-0.110	-0.045	24.696	-1.007	-1.007	0.000	0.000	0.000	0.000
122	A	311	ALA	0	0.011	0.001	24.055	-0.641	-0.641	0.000	0.000	0.000	0.000
123	A	312	ALA	0	0.030	0.012	23.935	-0.511	-0.511	0.000	0.000	0.000	0.000
124	A	313	LYS	1	0.975	0.985	21.911	12.009	12.009	0.000	0.000	0.000	0.000
125	A	314	GLY	0	0.023	0.022	19.246	-0.725	-0.725	0.000	0.000	0.000	0.000
126	A	315	LEU	0	0.015	-0.003	19.160	-0.688	-0.688	0.000	0.000	0.000	0.000
127	A	316	TYR	0	0.015	0.004	20.576	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	317	ARG	1	0.784	0.896	11.217	22.157	22.157	0.000	0.000	0.000	0.000
129	A	318	LEU	0	-0.001	0.015	15.812	-0.649	-0.649	0.000	0.000	0.000	0.000
130	A	319	HIS	1	0.817	0.889	17.561	13.183	13.183	0.000	0.000	0.000	0.000
131	A	320	HIS	0	0.022	0.000	19.955	0.702	0.702	0.000	0.000	0.000	0.000
132	A	321	SER	0	-0.040	-0.015	15.960	-0.225	-0.225	0.000	0.000	0.000	0.000
133	A	322	GLU	-1	-0.826	-0.906	12.511	-23.751	-23.751	0.000	0.000	0.000	0.000
134	A	323	ALA	0	0.005	0.002	16.696	0.851	0.851	0.000	0.000	0.000	0.000
135	A	324	SER	0	-0.027	-0.013	17.264	0.688	0.688	0.000	0.000	0.000	0.000
136	A	325	PRO	0	-0.041	-0.006	17.773	-0.820	-0.820	0.000	0.000	0.000	0.000
137	A	326	GLU	-1	-0.778	-0.842	14.572	-19.928	-19.928	0.000	0.000	0.000	0.000
138	A	327	LEU	0	-0.076	-0.053	17.666	0.790	0.790	0.000	0.000	0.000	0.000
139	A	328	HIS	0	0.004	-0.016	19.193	-0.304	-0.304	0.000	0.000	0.000	0.000
140	A	329	ARG	1	0.888	0.921	20.293	13.281	13.281	0.000	0.000	0.000	0.000
141	A	330	ASN	0	-0.058	-0.009	23.068	0.877	0.877	0.000	0.000	0.000	0.000
142	A	331	ILE	0	0.010	0.026	22.652	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	332	SER	0	0.098	0.048	25.692	0.524	0.524	0.000	0.000	0.000	0.000
144	A	333	SER	0	-0.023	-0.042	26.911	-0.475	-0.475	0.000	0.000	0.000	0.000
145	A	334	THR	0	-0.030	-0.034	27.252	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	335	SER	0	-0.011	-0.004	22.826	-0.232	-0.232	0.000	0.000	0.000	0.000
147	A	336	PHE	0	0.007	0.010	22.273	-0.713	-0.713	0.000	0.000	0.000	0.000
148	A	337	LEU	0	-0.008	-0.006	20.806	0.427	0.427	0.000	0.000	0.000	0.000
149	A	338	VAL	0	0.016	-0.003	24.252	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	339	THR	0	0.017	0.002	22.703	0.221	0.221	0.000	0.000	0.000	0.000
151	A	340	ASP	-1	-0.805	-0.926	25.792	-10.360	-10.360	0.000	0.000	0.000	0.000
152	A	341	GLY	0	-0.076	-0.021	27.399	0.353	0.353	0.000	0.000	0.000	0.000
153	A	342	TYR	0	0.037	0.009	28.566	0.004	0.004	0.000	0.000	0.000	0.000
154	A	343	LYS	1	0.835	0.927	23.686	11.428	11.428	0.000	0.000	0.000	0.000
155	A	344	VAL	0	0.028	0.013	23.891	-0.223	-0.223	0.000	0.000	0.000	0.000
156	A	345	LYS	1	0.803	0.909	18.513	15.697	15.697	0.000	0.000	0.000	0.000
157	A	346	LEU	0	-0.043	-0.007	19.244	0.451	0.451	0.000	0.000	0.000	0.000
158	A	347	ALA	0	0.019	-0.001	17.821	-1.187	-1.187	0.000	0.000	0.000	0.000
159	A	348	GLY	0	0.033	0.010	18.406	0.545	0.545	0.000	0.000	0.000	0.000
160	A	349	PHE	0	0.013	0.000	15.208	0.473	0.473	0.000	0.000	0.000	0.000
161	A	350	GLU	-1	-0.823	-0.906	18.495	-15.724	-15.724	0.000	0.000	0.000	0.000
162	A	351	LEU	0	0.019	0.012	20.491	0.703	0.703	0.000	0.000	0.000	0.000
163	A	352	SER	0	-0.098	-0.066	16.998	0.379	0.379	0.000	0.000	0.000	0.000
164	A	353	LYS	1	0.931	0.962	20.020	11.755	11.755	0.000	0.000	0.000	0.000
165	A	354	THR	0	0.050	0.034	20.579	-0.744	-0.744	0.000	0.000	0.000	0.000
166	A	355	GLN	0	-0.004	0.000	22.609	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	356	THR	0	0.023	0.026	24.319	0.301	0.301	0.000	0.000	0.000	0.000
168	A	357	SER	0	0.016	-0.021	27.570	-0.152	-0.152	0.000	0.000	0.000	0.000
169	A	358	ILE	0	0.041	0.026	29.343	0.107	0.107	0.000	0.000	0.000	0.000
170	A	359	SER	0	-0.004	-0.002	30.722	0.289	0.289	0.000	0.000	0.000	0.000
171	A	360	ARG	1	0.856	0.918	30.075	10.309	10.309	0.000	0.000	0.000	0.000
172	A	361	GLY	0	0.027	0.010	35.232	0.223	0.223	0.000	0.000	0.000	0.000
173	A	362	THR	0	0.006	-0.015	38.197	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	363	LYS	1	0.880	0.915	40.264	7.663	7.663	0.000	0.000	0.000	0.000
175	A	364	GLY	0	0.075	0.046	36.309	0.035	0.035	0.000	0.000	0.000	0.000
176	A	365	LYS	1	0.806	0.916	35.604	8.252	8.252	0.000	0.000	0.000	0.000
177	A	366	GLU	0	0.004	0.000	32.965	-0.279	-0.279	0.000	0.000	0.000	0.000
178	A	367	ALA	0	0.068	0.040	30.621	0.113	0.113	0.000	0.000	0.000	0.000
179	A	368	GLU	0	-0.046	-0.059	31.352	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	369	ARG	1	0.770	0.861	33.081	8.389	8.389	0.000	0.000	0.000	0.000
181	A	370	VAL	0	0.024	0.032	33.485	0.237	0.237	0.000	0.000	0.000	0.000
182	A	371	ILE	0	0.028	0.045	34.038	-0.339	-0.339	0.000	0.000	0.000	0.000
183	A	372	SER	0	0.034	-0.004	31.373	0.006	0.006	0.000	0.000	0.000	0.000
184	A	373	ALA	0	-0.013	-0.007	33.212	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	374	ALA	0	0.015	0.015	35.251	0.064	0.064	0.000	0.000	0.000	0.000
186	A	375	TYR	0	-0.020	-0.040	30.666	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	376	ILE	0	-0.077	-0.023	31.524	-0.334	-0.334	0.000	0.000	0.000	0.000
188	A	377	SER	0	0.007	-0.020	33.558	0.151	0.151	0.000	0.000	0.000	0.000
189	A	378	PRO	0	0.043	0.013	35.301	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	379	GLU	-1	-0.684	-0.796	34.406	-8.816	-8.816	0.000	0.000	0.000	0.000
191	A	380	ARG	1	0.822	0.900	30.358	9.782	9.782	0.000	0.000	0.000	0.000
192	A	381	LEU	0	-0.048	0.002	35.607	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	382	GLU	-1	-0.915	-0.954	38.244	-7.370	-7.370	0.000	0.000	0.000	0.000
194	A	383	ASN	0	-0.012	-0.006	38.098	0.063	0.063	0.000	0.000	0.000	0.000
195	A	384	VAL	0	0.048	0.021	36.009	-0.257	-0.257	0.000	0.000	0.000	0.000
196	A	385	TYR	0	-0.016	-0.010	34.833	-0.313	-0.313	0.000	0.000	0.000	0.000
197	A	386	ARG	1	0.842	0.927	32.514	8.909	8.909	0.000	0.000	0.000	0.000
198	A	387	LYS	1	0.953	0.964	28.515	9.890	9.890	0.000	0.000	0.000	0.000
199	A	388	TYR	0	-0.053	-0.050	24.447	0.304	0.304	0.000	0.000	0.000	0.000
200	A	389	ASP	-1	-0.780	-0.883	26.649	-10.392	-10.392	0.000	0.000	0.000	0.000
201	A	390	ILE	0	0.044	0.006	23.940	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	391	LYS	1	0.894	0.936	26.553	9.812	9.812	0.000	0.000	0.000	0.000
203	A	392	ALA	0	0.011	0.025	28.943	0.273	0.273	0.000	0.000	0.000	0.000
204	A	393	GLU	-1	-0.717	-0.804	22.486	-13.395	-13.395	0.000	0.000	0.000	0.000
205	A	394	ILE	0	-0.026	-0.013	27.040	-0.113	-0.113	0.000	0.000	0.000	0.000
206	A	395	TYR	0	0.035	0.040	29.221	0.230	0.230	0.000	0.000	0.000	0.000
207	A	396	SER	0	-0.051	-0.041	28.264	0.053	0.053	0.000	0.000	0.000	0.000
208	A	397	PHE	0	-0.003	-0.018	26.781	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	398	GLY	0	0.052	0.018	29.135	0.096	0.096	0.000	0.000	0.000	0.000
210	A	399	ILE	0	-0.022	-0.001	32.776	0.242	0.242	0.000	0.000	0.000	0.000
211	A	400	VAL	0	-0.015	-0.008	28.535	0.107	0.107	0.000	0.000	0.000	0.000
212	A	401	LEU	0	0.002	-0.004	30.200	0.083	0.083	0.000	0.000	0.000	0.000
213	A	402	TRP	0	0.045	0.014	33.002	0.141	0.141	0.000	0.000	0.000	0.000
214	A	403	GLU	-1	-0.731	-0.803	32.647	-9.384	-9.384	0.000	0.000	0.000	0.000
215	A	404	ILE	0	-0.049	-0.022	29.773	0.113	0.113	0.000	0.000	0.000	0.000
216	A	405	ALA	0	-0.011	0.012	34.358	0.150	0.150	0.000	0.000	0.000	0.000
217	A	406	THR	0	0.010	-0.003	37.632	0.200	0.200	0.000	0.000	0.000	0.000
218	A	407	GLY	0	-0.007	0.007	37.581	0.160	0.160	0.000	0.000	0.000	0.000
219	A	408	LYS	1	0.902	0.969	38.624	7.326	7.326	0.000	0.000	0.000	0.000
220	A	409	VAL	0	0.005	0.014	36.825	-0.312	-0.312	0.000	0.000	0.000	0.000
221	A	410	PRO	0	-0.014	-0.013	35.020	0.204	0.204	0.000	0.000	0.000	0.000
222	A	411	PHE	0	-0.018	-0.025	38.161	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	412	GLU	-1	-0.851	-0.912	41.080	-7.722	-7.722	0.000	0.000	0.000	0.000
224	A	413	GLY	0	-0.012	-0.004	42.233	0.181	0.181	0.000	0.000	0.000	0.000
225	A	414	PHE	0	-0.026	-0.005	42.732	0.152	0.152	0.000	0.000	0.000	0.000
226	A	415	ASP	-1	-0.809	-0.900	42.471	-7.135	-7.135	0.000	0.000	0.000	0.000
227	A	416	SER	0	0.016	-0.029	39.218	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	417	LYS	1	0.894	0.967	41.269	6.394	6.394	0.000	0.000	0.000	0.000
229	A	418	GLN	0	0.031	0.011	44.678	0.027	0.027	0.000	0.000	0.000	0.000
230	A	419	ILE	0	0.005	0.000	38.826	0.031	0.031	0.000	0.000	0.000	0.000
231	A	420	TYR	0	0.003	0.005	41.201	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	421	GLN	0	0.026	0.000	42.707	0.029	0.029	0.000	0.000	0.000	0.000
233	A	422	ARG	1	0.826	0.912	44.192	6.637	6.637	0.000	0.000	0.000	0.000
234	A	423	VAL	0	0.033	0.019	38.814	0.035	0.035	0.000	0.000	0.000	0.000
235	A	424	VAL	0	-0.018	-0.008	41.232	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	425	MET	0	-0.046	-0.013	43.415	0.061	0.061	0.000	0.000	0.000	0.000
237	A	426	ASP	-1	-0.812	-0.888	47.182	-6.335	-6.335	0.000	0.000	0.000	0.000
238	A	427	ARG	1	0.868	0.951	44.221	6.947	6.947	0.000	0.000	0.000	0.000
239	A	428	TYR	0	-0.020	-0.009	44.297	0.006	0.006	0.000	0.000	0.000	0.000
240	A	429	GLN	0	-0.019	-0.014	40.296	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	430	GLU	-1	-0.838	-0.913	40.885	-7.400	-7.400	0.000	0.000	0.000	0.000
242	A	431	PRO	0	0.040	0.020	42.342	-0.147	-0.147	0.000	0.000	0.000	0.000
243	A	432	LEU	0	-0.009	-0.018	39.149	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	433	GLY	0	0.005	0.009	43.260	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	434	GLU	-1	-0.925	-0.977	45.513	-6.263	-6.263	0.000	0.000	0.000	0.000
246	A	435	ASP	-1	-0.926	-0.947	45.390	-6.680	-6.680	0.000	0.000	0.000	0.000
247	A	436	CYS	0	-0.088	-0.037	40.789	-0.261	-0.261	0.000	0.000	0.000	0.000
248	A	437	PRO	0	0.017	0.009	40.710	0.099	0.099	0.000	0.000	0.000	0.000
249	A	438	SER	0	0.044	0.018	41.504	-0.149	-0.149	0.000	0.000	0.000	0.000
250	A	439	GLN	0	-0.012	0.008	37.791	0.059	0.059	0.000	0.000	0.000	0.000
251	A	440	LEU	0	-0.012	-0.014	34.921	-0.256	-0.256	0.000	0.000	0.000	0.000
252	A	441	GLN	0	-0.029	-0.034	37.826	-0.120	-0.120	0.000	0.000	0.000	0.000
253	A	442	GLU	-1	-0.783	-0.887	39.951	-7.538	-7.538	0.000	0.000	0.000	0.000
254	A	443	ILE	0	0.006	0.015	33.593	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	444	ILE	0	-0.010	-0.004	35.407	-0.201	-0.201	0.000	0.000	0.000	0.000
256	A	445	ASP	-1	-0.810	-0.883	36.872	-7.583	-7.583	0.000	0.000	0.000	0.000
257	A	446	ASP	-1	-0.879	-0.936	37.035	-8.003	-8.003	0.000	0.000	0.000	0.000
258	A	447	CYS	0	-0.091	-0.060	33.007	-0.220	-0.220	0.000	0.000	0.000	0.000
259	A	448	ARG	1	0.760	0.862	34.507	7.787	7.787	0.000	0.000	0.000	0.000
260	A	449	SER	0	0.000	0.006	37.059	0.306	0.306	0.000	0.000	0.000	0.000
261	A	450	TYR	0	-0.035	-0.042	37.835	-0.212	-0.212	0.000	0.000	0.000	0.000
262	A	451	GLU	-1	-0.869	-0.929	39.033	-7.492	-7.492	0.000	0.000	0.000	0.000
263	A	452	PRO	0	0.002	-0.018	33.800	-0.114	-0.114	0.000	0.000	0.000	0.000
264	A	453	SER	0	-0.035	-0.036	34.314	-0.280	-0.280	0.000	0.000	0.000	0.000
265	A	454	ARG	1	0.921	0.967	35.717	7.331	7.331	0.000	0.000	0.000	0.000
266	A	455	ARG	1	0.705	0.854	33.012	8.864	8.864	0.000	0.000	0.000	0.000
267	A	456	PRO	0	0.090	0.054	32.241	-0.211	-0.211	0.000	0.000	0.000	0.000
268	A	457	SER	0	-0.094	-0.088	27.391	-0.412	-0.412	0.000	0.000	0.000	0.000
269	A	458	VAL	0	0.008	-0.013	23.988	0.147	0.147	0.000	0.000	0.000	0.000
270	A	459	LYS	1	0.913	0.961	25.259	11.519	11.519	0.000	0.000	0.000	0.000
271	A	460	GLU	-1	-0.777	-0.854	27.346	-9.524	-9.524	0.000	0.000	0.000	0.000
272	A	461	ILE	0	-0.049	-0.017	29.129	0.190	0.190	0.000	0.000	0.000	0.000
273	A	462	LEU	0	-0.025	-0.022	25.157	0.084	0.084	0.000	0.000	0.000	0.000
274	A	463	GLU	-1	-0.907	-0.956	29.684	-10.067	-10.067	0.000	0.000	0.000	0.000
275	A	464	LYS	1	0.826	0.926	32.108	8.257	8.257	0.000	0.000	0.000	0.000
276	A	465	LEU	0	-0.031	-0.020	31.931	0.230	0.230	0.000	0.000	0.000	0.000
277	A	466	SER	0	-0.040	-0.031	32.677	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	467	ASP	-1	-0.923	-0.949	33.640	-8.243	-8.243	0.000	0.000	0.000	0.000
279	A	468	PHE	-1	-1.001	-1.000	31.527	-8.657	-8.657	0.000	0.000	0.000	0.000

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