FMO DATABASE

FMODB ID: 1V6RZ

Calculation Name: 7OIT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7OIT

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3281619.840099
FMO2-HF: Nuclear repulsion	3176929.646379
FMO2-HF: Total energy	-104690.19372
FMO2-MP2: Total energy	-104991.532456

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:160:GLY)

Summations of interaction energy for fragment #1(A:160:GLY)

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.
120.604	123.152	-0.013	-1.282	-1.252	-0.005

Interaction energy analysis for fragmet #1(A:160:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.912

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	162	ARG	1	0.791	0.903	3.162	42.960	45.398	-0.012	-1.183	-1.243	-0.005
4	A	163	ARG	1	0.913	0.970	4.037	15.761	15.858	0.000	-0.096	0.000	0.000
50	A	209	MET	0	-0.036	-0.016	4.555	-2.194	-2.181	-0.001	-0.003	-0.009	0.000
5	A	164	GLU	-1	-0.782	-0.918	6.427	-30.523	-30.523	0.000	0.000	0.000	0.000
6	A	165	GLY	0	-0.014	-0.008	8.663	1.712	1.712	0.000	0.000	0.000	0.000
7	A	166	ILE	0	-0.064	-0.012	9.096	1.844	1.844	0.000	0.000	0.000	0.000
8	A	167	LYS	1	0.943	0.959	12.865	18.688	18.688	0.000	0.000	0.000	0.000
9	A	168	TYR	0	-0.024	-0.036	14.199	1.117	1.117	0.000	0.000	0.000	0.000
10	A	169	ARG	1	0.963	0.982	18.874	12.427	12.427	0.000	0.000	0.000	0.000
11	A	170	ARG	1	0.816	0.871	21.522	13.171	13.171	0.000	0.000	0.000	0.000
12	A	171	ASN	0	0.071	0.060	18.099	-1.272	-1.272	0.000	0.000	0.000	0.000
13	A	172	GLU	-1	-0.774	-0.847	19.004	-12.430	-12.430	0.000	0.000	0.000	0.000
14	A	173	LEU	0	-0.005	-0.008	17.428	-1.190	-1.190	0.000	0.000	0.000	0.000
15	A	174	PHE	0	-0.018	-0.008	19.445	1.017	1.017	0.000	0.000	0.000	0.000
16	A	175	LEU	0	0.013	0.007	18.391	-0.872	-0.872	0.000	0.000	0.000	0.000
17	A	176	ASP	-1	-0.783	-0.870	21.099	-11.920	-11.920	0.000	0.000	0.000	0.000
18	A	177	VAL	0	0.006	0.013	22.136	-0.464	-0.464	0.000	0.000	0.000	0.000
19	A	178	LEU	0	-0.046	-0.023	22.828	0.677	0.677	0.000	0.000	0.000	0.000
20	A	179	GLU	-1	-0.708	-0.816	25.197	-11.328	-11.328	0.000	0.000	0.000	0.000
21	A	180	SER	0	-0.008	0.005	27.961	0.357	0.357	0.000	0.000	0.000	0.000
22	A	181	VAL	0	0.009	-0.004	30.407	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	182	ASN	0	-0.037	-0.017	31.933	0.297	0.297	0.000	0.000	0.000	0.000
24	A	183	LEU	0	-0.008	-0.016	35.407	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	184	LEU	0	0.013	0.027	38.977	0.073	0.073	0.000	0.000	0.000	0.000
26	A	185	MET	0	-0.008	0.014	42.038	0.013	0.013	0.000	0.000	0.000	0.000
27	A	186	SER	0	0.033	0.005	45.212	0.046	0.046	0.000	0.000	0.000	0.000
28	A	187	PRO	0	0.041	0.011	48.715	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	188	GLN	0	-0.004	-0.001	51.560	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	189	GLY	0	-0.041	-0.014	48.588	0.015	0.015	0.000	0.000	0.000	0.000
31	A	190	GLN	0	0.028	0.019	46.660	0.008	0.008	0.000	0.000	0.000	0.000
32	A	191	VAL	0	0.013	-0.014	40.639	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	192	LEU	0	-0.032	-0.011	43.580	0.031	0.031	0.000	0.000	0.000	0.000
34	A	193	SER	0	-0.022	-0.008	38.062	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	194	ALA	0	0.032	-0.001	37.196	0.098	0.098	0.000	0.000	0.000	0.000
36	A	195	HIS	0	0.016	0.016	30.842	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	196	VAL	0	-0.030	-0.010	28.788	0.105	0.105	0.000	0.000	0.000	0.000
38	A	197	SER	0	0.005	0.011	26.581	-0.262	-0.262	0.000	0.000	0.000	0.000
39	A	198	GLY	0	0.005	-0.008	25.152	0.270	0.270	0.000	0.000	0.000	0.000
40	A	199	ARG	1	0.881	0.930	19.424	14.664	14.664	0.000	0.000	0.000	0.000
41	A	200	VAL	0	-0.014	0.006	18.677	0.616	0.616	0.000	0.000	0.000	0.000
42	A	201	VAL	0	-0.008	-0.005	17.592	-1.055	-1.055	0.000	0.000	0.000	0.000
43	A	202	MET	0	0.004	0.004	14.205	0.804	0.804	0.000	0.000	0.000	0.000
44	A	203	LYS	1	0.865	0.932	15.848	14.501	14.501	0.000	0.000	0.000	0.000
45	A	204	SER	0	-0.041	-0.025	13.739	0.658	0.658	0.000	0.000	0.000	0.000
46	A	205	TYR	0	0.004	0.013	14.885	-0.926	-0.926	0.000	0.000	0.000	0.000
47	A	206	LEU	0	0.030	0.015	13.494	1.192	1.192	0.000	0.000	0.000	0.000
48	A	207	SER	0	0.008	0.000	13.381	-1.551	-1.551	0.000	0.000	0.000	0.000
49	A	208	GLY	0	0.024	0.023	12.043	0.301	0.301	0.000	0.000	0.000	0.000
51	A	210	PRO	0	-0.012	0.002	9.544	0.530	0.530	0.000	0.000	0.000	0.000
52	A	211	GLU	-1	-0.745	-0.844	10.613	-29.581	-29.581	0.000	0.000	0.000	0.000
53	A	212	CYS	0	-0.060	-0.022	12.256	2.281	2.281	0.000	0.000	0.000	0.000
54	A	213	LYS	1	0.961	0.967	14.066	16.082	16.082	0.000	0.000	0.000	0.000
55	A	214	PHE	0	0.001	0.005	16.724	0.742	0.742	0.000	0.000	0.000	0.000
56	A	215	GLY	0	0.080	0.040	18.419	0.061	0.061	0.000	0.000	0.000	0.000
57	A	216	MET	0	0.005	0.002	20.822	0.308	0.308	0.000	0.000	0.000	0.000
58	A	217	ASN	0	-0.021	-0.013	24.636	-0.238	-0.238	0.000	0.000	0.000	0.000
59	A	218	ASP	-1	-0.757	-0.854	24.437	-12.007	-12.007	0.000	0.000	0.000	0.000
60	A	219	LYS	1	0.952	0.967	27.005	9.140	9.140	0.000	0.000	0.000	0.000
61	A	220	ILE	0	0.003	0.010	25.996	0.187	0.187	0.000	0.000	0.000	0.000
62	A	221	VAL	0	-0.036	-0.014	24.383	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	222	ILE	0	-0.059	-0.026	27.791	0.160	0.160	0.000	0.000	0.000	0.000
64	A	223	GLU	-1	-0.762	-0.850	31.036	-9.110	-9.110	0.000	0.000	0.000	0.000
65	A	239	GLN	0	-0.098	-0.038	34.142	0.270	0.270	0.000	0.000	0.000	0.000
66	A	240	SER	0	-0.133	-0.117	30.430	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	241	ILE	0	-0.009	-0.003	26.595	0.314	0.314	0.000	0.000	0.000	0.000
68	A	242	ALA	0	0.030	0.008	29.464	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	243	ILE	0	-0.035	-0.026	23.450	0.037	0.037	0.000	0.000	0.000	0.000
70	A	244	ASP	-1	-0.831	-0.873	27.040	-9.986	-9.986	0.000	0.000	0.000	0.000
71	A	245	ASP	-1	-0.850	-0.918	23.916	-12.004	-12.004	0.000	0.000	0.000	0.000
72	A	246	CYS	0	-0.072	-0.063	19.971	0.075	0.075	0.000	0.000	0.000	0.000
73	A	247	THR	0	-0.018	0.009	16.454	-0.366	-0.366	0.000	0.000	0.000	0.000
74	A	248	PHE	0	0.033	-0.004	13.307	0.255	0.255	0.000	0.000	0.000	0.000
75	A	249	HIS	0	0.048	0.034	7.126	-0.886	-0.886	0.000	0.000	0.000	0.000
76	A	250	GLN	0	0.024	-0.004	7.067	0.223	0.223	0.000	0.000	0.000	0.000
77	A	251	CYS	0	-0.088	-0.028	6.214	-1.846	-1.846	0.000	0.000	0.000	0.000
78	A	252	VAL	0	-0.049	-0.020	7.125	0.589	0.589	0.000	0.000	0.000	0.000
79	A	253	ARG	1	0.794	0.860	8.879	29.010	29.010	0.000	0.000	0.000	0.000
80	A	254	LEU	0	0.034	0.011	11.687	1.520	1.520	0.000	0.000	0.000	0.000
81	A	255	SER	0	0.074	0.049	14.351	0.712	0.712	0.000	0.000	0.000	0.000
82	A	256	LYS	1	0.932	0.966	14.526	20.224	20.224	0.000	0.000	0.000	0.000
83	A	257	PHE	0	-0.023	-0.013	16.719	0.937	0.937	0.000	0.000	0.000	0.000
84	A	258	ASP	-1	-0.892	-0.953	18.353	-15.255	-15.255	0.000	0.000	0.000	0.000
85	A	259	SER	0	-0.016	-0.020	19.947	0.404	0.404	0.000	0.000	0.000	0.000
86	A	260	GLU	-1	-0.941	-0.981	19.634	-15.217	-15.217	0.000	0.000	0.000	0.000
87	A	261	ARG	1	0.848	0.926	21.232	13.420	13.420	0.000	0.000	0.000	0.000
88	A	262	SER	0	-0.074	-0.021	18.353	-0.329	-0.329	0.000	0.000	0.000	0.000
89	A	263	ILE	0	0.015	0.007	15.083	-0.956	-0.956	0.000	0.000	0.000	0.000
90	A	264	SER	0	-0.027	-0.020	13.954	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	265	PHE	0	0.036	-0.003	9.524	-0.523	-0.523	0.000	0.000	0.000	0.000
92	A	266	ILE	0	0.034	0.031	6.465	1.036	1.036	0.000	0.000	0.000	0.000
93	A	267	PRO	0	-0.022	-0.003	7.138	-4.349	-4.349	0.000	0.000	0.000	0.000
94	A	268	PRO	0	0.044	0.013	7.712	-3.167	-3.167	0.000	0.000	0.000	0.000
95	A	269	ASP	-1	-0.832	-0.890	8.763	-22.305	-22.305	0.000	0.000	0.000	0.000
96	A	270	GLY	0	0.013	0.022	11.100	0.130	0.130	0.000	0.000	0.000	0.000
97	A	271	GLU	-1	-0.899	-0.954	14.648	-15.885	-15.885	0.000	0.000	0.000	0.000
98	A	272	PHE	0	0.012	0.002	11.745	-1.456	-1.456	0.000	0.000	0.000	0.000
99	A	273	GLU	-1	-0.780	-0.859	13.793	-15.656	-15.656	0.000	0.000	0.000	0.000
100	A	274	LEU	0	-0.004	0.003	13.016	-1.364	-1.364	0.000	0.000	0.000	0.000
101	A	275	MET	0	0.012	0.006	14.353	-0.513	-0.513	0.000	0.000	0.000	0.000
102	A	276	ARG	1	0.860	0.918	17.000	16.981	16.981	0.000	0.000	0.000	0.000
103	A	277	TYR	0	-0.027	-0.052	19.896	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	278	ARG	1	0.937	0.969	22.927	10.592	10.592	0.000	0.000	0.000	0.000
105	A	279	THR	0	0.002	0.007	26.620	0.060	0.060	0.000	0.000	0.000	0.000
106	A	280	THR	0	0.009	-0.046	29.847	0.233	0.233	0.000	0.000	0.000	0.000
107	A	281	LYS	1	0.874	0.940	32.194	9.755	9.755	0.000	0.000	0.000	0.000
108	A	282	ASP	-1	-0.899	-0.954	34.136	-8.749	-8.749	0.000	0.000	0.000	0.000
109	A	283	ILE	0	-0.046	0.003	33.452	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	284	ILE	0	-0.020	-0.008	34.954	0.303	0.303	0.000	0.000	0.000	0.000
111	A	285	LEU	0	0.033	0.013	36.735	-0.159	-0.159	0.000	0.000	0.000	0.000
112	A	286	PRO	0	-0.029	-0.005	36.631	0.227	0.227	0.000	0.000	0.000	0.000
113	A	287	PHE	0	0.022	-0.010	39.596	0.179	0.179	0.000	0.000	0.000	0.000
114	A	288	ARG	1	0.997	1.021	42.861	6.354	6.354	0.000	0.000	0.000	0.000
115	A	289	VAL	0	0.039	0.011	45.206	0.106	0.106	0.000	0.000	0.000	0.000
116	A	290	ILE	0	-0.030	-0.021	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	291	PRO	0	0.012	0.014	50.671	0.065	0.065	0.000	0.000	0.000	0.000
118	A	292	LEU	0	-0.013	-0.007	53.417	0.060	0.060	0.000	0.000	0.000	0.000
119	A	293	VAL	0	0.015	0.009	56.240	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	294	ARG	1	0.852	0.910	58.983	5.086	5.086	0.000	0.000	0.000	0.000
121	A	295	GLU	-1	-0.819	-0.913	61.352	-5.283	-5.283	0.000	0.000	0.000	0.000
122	A	296	VAL	0	-0.008	0.002	64.553	0.068	0.068	0.000	0.000	0.000	0.000
123	A	297	GLY	0	0.012	0.005	67.829	0.027	0.027	0.000	0.000	0.000	0.000
124	A	298	ARG	1	0.889	0.912	68.203	4.526	4.526	0.000	0.000	0.000	0.000
125	A	299	THR	0	-0.026	-0.007	67.846	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	300	LYS	1	0.879	0.933	65.871	4.690	4.690	0.000	0.000	0.000	0.000
127	A	301	LEU	0	0.026	0.017	59.564	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	302	GLU	-1	-0.865	-0.900	62.160	-4.986	-4.986	0.000	0.000	0.000	0.000
129	A	303	VAL	0	-0.004	-0.010	55.504	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	304	LYS	1	0.933	0.966	56.852	5.268	5.268	0.000	0.000	0.000	0.000
131	A	305	VAL	0	0.004	0.001	50.099	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	306	VAL	0	-0.003	0.007	51.625	0.022	0.022	0.000	0.000	0.000	0.000
133	A	307	ILE	0	-0.019	-0.006	46.150	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	308	LYS	1	0.901	0.925	47.560	6.342	6.342	0.000	0.000	0.000	0.000
135	A	309	SER	0	-0.027	-0.031	43.849	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	310	ASN	0	-0.053	-0.024	41.577	0.202	0.202	0.000	0.000	0.000	0.000
137	A	311	PHE	0	0.013	0.002	39.513	-0.230	-0.230	0.000	0.000	0.000	0.000
138	A	312	LYS	1	1.002	0.992	37.699	8.542	8.542	0.000	0.000	0.000	0.000
139	A	313	PRO	0	0.027	0.008	42.025	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	314	SER	0	0.004	0.006	40.203	0.047	0.047	0.000	0.000	0.000	0.000
141	A	315	LEU	0	-0.029	0.001	36.948	-0.185	-0.185	0.000	0.000	0.000	0.000
142	A	316	LEU	0	-0.006	-0.011	39.580	0.245	0.245	0.000	0.000	0.000	0.000
143	A	317	ALA	0	0.048	0.041	38.811	-0.247	-0.247	0.000	0.000	0.000	0.000
144	A	318	GLN	0	-0.002	-0.017	36.437	0.262	0.262	0.000	0.000	0.000	0.000
145	A	319	LYS	1	0.820	0.885	34.641	9.024	9.024	0.000	0.000	0.000	0.000
146	A	320	ILE	0	0.014	0.023	40.222	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	321	GLU	-1	-0.862	-0.921	42.391	-7.141	-7.141	0.000	0.000	0.000	0.000
148	A	322	VAL	0	0.018	0.016	43.647	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	323	ARG	1	0.793	0.881	43.752	7.199	7.199	0.000	0.000	0.000	0.000
150	A	324	ILE	0	0.054	0.020	47.318	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	325	PRO	0	0.011	0.019	49.680	0.051	0.051	0.000	0.000	0.000	0.000
152	A	326	THR	0	-0.058	-0.049	51.809	0.111	0.111	0.000	0.000	0.000	0.000
153	A	327	PRO	0	0.042	0.032	55.160	-0.085	-0.085	0.000	0.000	0.000	0.000
154	A	328	LEU	0	0.040	0.011	54.489	0.026	0.026	0.000	0.000	0.000	0.000
155	A	329	ASN	0	-0.003	0.015	58.343	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	330	THR	0	-0.028	-0.029	59.046	0.087	0.087	0.000	0.000	0.000	0.000
157	A	331	SER	0	-0.047	-0.014	61.558	0.003	0.003	0.000	0.000	0.000	0.000
158	A	332	GLY	0	0.010	-0.005	62.599	0.004	0.004	0.000	0.000	0.000	0.000
159	A	333	VAL	0	-0.052	-0.026	58.161	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	334	GLN	0	0.017	0.029	61.443	0.024	0.024	0.000	0.000	0.000	0.000
161	A	335	VAL	0	-0.020	-0.032	56.055	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	336	ILE	0	0.028	0.027	58.451	0.003	0.003	0.000	0.000	0.000	0.000
163	A	337	CYS	0	-0.028	-0.018	53.717	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	338	MET	0	-0.007	0.011	55.331	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	339	LYS	1	0.942	0.974	48.213	6.545	6.545	0.000	0.000	0.000	0.000
166	A	340	GLY	0	-0.035	-0.001	50.208	-0.069	-0.069	0.000	0.000	0.000	0.000
167	A	341	LYS	1	0.956	0.965	50.620	6.154	6.154	0.000	0.000	0.000	0.000
168	A	342	ALA	0	0.047	0.024	50.997	-0.154	-0.154	0.000	0.000	0.000	0.000
169	A	343	LYS	1	0.941	0.976	52.732	6.002	6.002	0.000	0.000	0.000	0.000
170	A	344	TYR	0	0.081	0.044	53.175	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	345	LYS	1	0.778	0.889	47.569	6.733	6.733	0.000	0.000	0.000	0.000
172	A	346	ALA	0	0.100	0.049	53.259	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	347	SER	0	0.008	0.007	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	348	GLU	-1	-0.779	-0.892	47.568	-6.910	-6.910	0.000	0.000	0.000	0.000
175	A	349	ASN	0	0.012	0.016	50.089	0.018	0.018	0.000	0.000	0.000	0.000
176	A	350	ALA	0	0.039	0.039	49.796	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	351	ILE	0	0.010	0.010	51.779	0.068	0.068	0.000	0.000	0.000	0.000
178	A	352	VAL	0	-0.045	-0.013	47.161	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	353	TRP	0	0.000	-0.023	48.760	0.092	0.092	0.000	0.000	0.000	0.000
180	A	354	LYS	1	0.883	0.935	44.506	7.016	7.016	0.000	0.000	0.000	0.000
181	A	355	ILE	0	0.005	-0.003	45.753	0.157	0.157	0.000	0.000	0.000	0.000
182	A	356	LYS	1	0.939	0.965	44.019	6.769	6.769	0.000	0.000	0.000	0.000
183	A	357	ARG	1	0.995	0.984	42.289	6.981	6.981	0.000	0.000	0.000	0.000
184	A	358	MET	0	-0.057	-0.013	43.283	0.223	0.223	0.000	0.000	0.000	0.000
185	A	359	ALA	0	0.036	0.027	43.305	-0.184	-0.184	0.000	0.000	0.000	0.000
186	A	360	GLY	0	0.053	0.047	43.538	0.085	0.085	0.000	0.000	0.000	0.000
187	A	361	MET	0	-0.013	-0.013	44.221	0.112	0.112	0.000	0.000	0.000	0.000
188	A	362	LYS	1	0.863	0.943	47.227	6.814	6.814	0.000	0.000	0.000	0.000
189	A	363	GLU	-1	-0.825	-0.906	48.589	-6.152	-6.152	0.000	0.000	0.000	0.000
190	A	364	SER	0	-0.016	-0.020	50.800	0.068	0.068	0.000	0.000	0.000	0.000
191	A	365	GLN	0	0.047	0.037	52.120	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	366	ILE	0	-0.036	0.004	52.772	0.023	0.023	0.000	0.000	0.000	0.000
193	A	367	SER	0	0.014	-0.032	55.289	0.038	0.038	0.000	0.000	0.000	0.000
194	A	368	ALA	0	-0.022	-0.018	57.626	0.003	0.003	0.000	0.000	0.000	0.000
195	A	369	GLU	-1	-0.852	-0.906	59.603	-4.825	-4.825	0.000	0.000	0.000	0.000
196	A	370	ILE	0	-0.030	-0.022	57.668	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	371	GLU	-1	-0.785	-0.869	62.199	-4.681	-4.681	0.000	0.000	0.000	0.000
198	A	372	LEU	0	-0.030	-0.022	61.926	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	373	LEU	0	0.020	0.000	64.502	0.097	0.097	0.000	0.000	0.000	0.000
200	A	374	PRO	0	-0.013	-0.014	66.913	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	375	THR	0	-0.025	-0.015	65.813	0.011	0.011	0.000	0.000	0.000	0.000
202	A	376	ASN	0	0.008	0.022	68.442	0.045	0.045	0.000	0.000	0.000	0.000
203	A	377	ASP	-1	-0.745	-0.836	63.775	-4.954	-4.954	0.000	0.000	0.000	0.000
204	A	381	TRP	0	-0.069	-0.045	55.390	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	382	ALA	0	-0.028	-0.042	55.923	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	383	ARG	1	0.798	0.891	53.698	5.524	5.524	0.000	0.000	0.000	0.000
207	A	384	PRO	0	-0.001	0.005	48.919	-0.081	-0.081	0.000	0.000	0.000	0.000
208	A	385	PRO	0	-0.022	-0.008	45.427	0.104	0.104	0.000	0.000	0.000	0.000
209	A	386	ILE	0	0.004	0.004	47.354	0.007	0.007	0.000	0.000	0.000	0.000
210	A	387	SER	0	0.005	0.004	42.416	-0.099	-0.099	0.000	0.000	0.000	0.000
211	A	388	MET	0	-0.067	-0.034	41.963	0.163	0.163	0.000	0.000	0.000	0.000
212	A	389	ASN	0	0.032	0.024	38.968	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	390	PHE	0	0.006	-0.018	36.245	0.220	0.220	0.000	0.000	0.000	0.000
214	A	391	GLU	-1	-0.796	-0.875	33.231	-9.876	-9.876	0.000	0.000	0.000	0.000
215	A	392	VAL	0	0.006	-0.004	34.077	0.336	0.336	0.000	0.000	0.000	0.000
216	A	393	PRO	0	-0.019	0.009	32.906	-0.306	-0.306	0.000	0.000	0.000	0.000
217	A	394	PHE	0	-0.033	-0.039	31.894	0.006	0.006	0.000	0.000	0.000	0.000
218	A	395	ALA	0	0.047	0.032	28.591	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	396	PRO	0	-0.016	-0.021	30.596	0.169	0.169	0.000	0.000	0.000	0.000
220	A	397	SER	0	-0.012	-0.032	28.362	0.276	0.276	0.000	0.000	0.000	0.000
221	A	398	GLY	0	0.056	0.032	31.054	0.084	0.084	0.000	0.000	0.000	0.000
222	A	399	LEU	0	-0.036	0.001	23.926	0.034	0.034	0.000	0.000	0.000	0.000
223	A	400	LYS	1	0.859	0.914	28.142	10.024	10.024	0.000	0.000	0.000	0.000
224	A	401	VAL	0	0.046	0.017	23.035	-0.191	-0.191	0.000	0.000	0.000	0.000
225	A	402	ARG	1	0.874	0.936	24.885	11.000	11.000	0.000	0.000	0.000	0.000
226	A	403	TYR	0	-0.005	-0.007	20.498	0.129	0.129	0.000	0.000	0.000	0.000
227	A	404	LEU	0	0.028	0.026	16.267	-0.345	-0.345	0.000	0.000	0.000	0.000
228	A	405	LYS	1	0.823	0.912	18.950	13.830	13.830	0.000	0.000	0.000	0.000
229	A	406	VAL	0	0.030	-0.003	15.372	-1.109	-1.109	0.000	0.000	0.000	0.000
230	A	407	PHE	0	0.011	0.004	15.603	0.980	0.980	0.000	0.000	0.000	0.000
231	A	408	GLU	-1	-0.777	-0.869	12.859	-24.339	-24.339	0.000	0.000	0.000	0.000
232	A	409	PRO	0	0.010	0.009	13.221	1.205	1.205	0.000	0.000	0.000	0.000
233	A	410	LYS	1	0.932	0.955	13.098	22.753	22.753	0.000	0.000	0.000	0.000
234	A	411	LEU	0	-0.081	-0.053	15.285	0.913	0.913	0.000	0.000	0.000	0.000
235	A	412	ASN	0	-0.018	0.006	17.995	0.649	0.649	0.000	0.000	0.000	0.000
236	A	413	TYR	0	-0.036	-0.018	14.807	0.786	0.786	0.000	0.000	0.000	0.000
237	A	414	SER	0	0.011	-0.015	18.666	-0.987	-0.987	0.000	0.000	0.000	0.000
238	A	415	ASP	-1	-0.809	-0.915	20.729	-14.438	-14.438	0.000	0.000	0.000	0.000
239	A	416	HIS	0	0.026	0.005	22.047	-0.109	-0.109	0.000	0.000	0.000	0.000
240	A	417	ASP	-1	-0.813	-0.881	21.759	-13.043	-13.043	0.000	0.000	0.000	0.000
241	A	418	VAL	0	-0.081	-0.042	18.828	-0.441	-0.441	0.000	0.000	0.000	0.000
242	A	419	ILE	0	0.009	0.005	21.853	0.507	0.507	0.000	0.000	0.000	0.000
243	A	420	LYS	1	0.804	0.894	20.669	13.881	13.881	0.000	0.000	0.000	0.000
244	A	421	TRP	0	-0.035	-0.018	23.233	0.954	0.954	0.000	0.000	0.000	0.000
245	A	422	VAL	0	-0.012	-0.012	23.556	-0.623	-0.623	0.000	0.000	0.000	0.000
246	A	423	ARG	1	0.790	0.871	25.295	12.624	12.624	0.000	0.000	0.000	0.000
247	A	424	TYR	0	0.043	0.026	26.037	-0.431	-0.431	0.000	0.000	0.000	0.000
248	A	425	ILE	0	-0.055	-0.032	28.057	0.425	0.425	0.000	0.000	0.000	0.000
249	A	426	GLY	0	0.048	0.044	29.042	-0.296	-0.296	0.000	0.000	0.000	0.000
250	A	427	ARG	1	0.825	0.887	28.485	10.767	10.767	0.000	0.000	0.000	0.000
251	A	428	SER	0	0.011	0.029	33.244	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	429	GLY	0	-0.017	-0.005	33.780	-0.218	-0.218	0.000	0.000	0.000	0.000
253	A	430	ILE	0	0.030	0.016	34.340	0.210	0.210	0.000	0.000	0.000	0.000
254	A	431	TYR	0	-0.026	-0.039	37.290	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	432	GLU	-1	-0.889	-0.963	39.540	-7.328	-7.328	0.000	0.000	0.000	0.000
256	A	433	THR	0	-0.081	-0.053	43.026	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	434	ARG	1	0.984	0.997	45.718	6.851	6.851	0.000	0.000	0.000	0.000
258	A	435	CYS	-1	-0.847	-0.902	49.318	-5.876	-5.876	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:160:GLY)