FMO DATABASE

FMODB ID: M8VYZ

Calculation Name: 3F7C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid

Ligand 3-letter code: CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3F7C

Chain ID: A

ChEMBL ID:

UniProt ID: A1TZ69

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2102615.891086
FMO2-HF: Nuclear repulsion	2023117.487487
FMO2-HF: Total energy	-79498.403599
FMO2-MP2: Total energy	-79726.54657

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-178.452	-173.955	8.591	-6.553	-6.534	-0.057

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.895 / q_NPA : 0.939

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	2	ASN	0	0.108	0.049	3.855	8.545	9.513	-0.011	-0.395	-0.561	-0.001
166	A	165	MET	0	-0.053	-0.027	5.773	-5.957	-5.935	-0.001	-0.006	-0.014	0.000
169	A	168	TYR	0	0.003	0.007	2.273	-13.960	-10.913	2.377	-2.688	-2.737	-0.034
170	A	169	TYR	0	0.012	-0.001	2.521	-11.200	-10.795	3.581	-2.131	-1.856	-0.014
182	A	181	LEU	0	-0.024	-0.008	4.475	-10.003	-9.850	-0.001	-0.014	-0.137	0.000
184	A	183	ALA	0	0.026	0.008	4.237	0.889	0.943	-0.001	-0.015	-0.038	0.000
185	A	184	GLY	0	-0.073	-0.048	2.263	-14.269	-13.982	2.626	-1.893	-1.020	-0.005
186	A	185	ALA	0	-0.037	-0.018	3.126	2.402	1.989	0.023	0.599	-0.210	-0.003
188	A	187	ASN	0	-0.079	-0.036	4.324	-3.073	-3.073	-0.001	-0.008	0.010	0.000
189	A	188	ASP	-1	-0.898	-0.948	5.375	-44.634	-44.660	-0.001	-0.002	0.029	0.000
4	A	3	ALA	0	0.025	0.010	6.717	0.850	0.850	0.000	0.000	0.000	0.000
5	A	4	ASN	0	0.033	0.018	10.146	1.694	1.694	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.006	-0.003	6.443	-4.602	-4.602	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.031	0.022	8.649	-2.937	-2.937	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.103	0.043	10.218	-0.684	-0.684	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.877	0.954	6.570	40.680	40.680	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.006	-0.009	6.933	-0.278	-0.278	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.016	0.020	8.696	0.943	0.943	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.029	-0.026	12.044	1.092	1.092	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.022	-0.006	6.651	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.051	-0.008	11.393	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.027	0.007	13.401	1.207	1.207	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.014	0.008	15.961	-0.596	-0.596	0.000	0.000	0.000	0.000
17	A	16	TRP	0	0.080	0.019	14.407	-0.646	-0.646	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.858	0.929	11.174	24.754	24.754	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.786	-0.880	15.322	-17.355	-17.355	0.000	0.000	0.000	0.000
20	A	19	CYS	-1	-0.789	-0.853	17.023	-14.371	-14.371	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.013	-0.015	16.762	0.398	0.398	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.025	-0.010	15.053	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.008	-0.009	17.104	0.501	0.501	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.017	0.008	20.540	0.583	0.583	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.005	0.005	18.243	0.506	0.506	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.021	-0.006	18.335	0.402	0.402	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.028	0.024	21.451	0.578	0.578	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.788	-0.868	23.343	-10.871	-10.871	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.895	0.952	20.538	14.412	14.412	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.043	0.017	24.259	0.315	0.315	0.000	0.000	0.000	0.000
31	A	30	PHE	0	-0.004	0.006	27.054	0.542	0.542	0.000	0.000	0.000	0.000
32	A	31	PRO	0	-0.024	-0.030	28.652	0.424	0.424	0.000	0.000	0.000	0.000
33	A	32	ASN	0	0.043	0.031	28.741	0.466	0.466	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.011	-0.021	32.214	0.386	0.386	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.057	-0.027	33.847	0.316	0.316	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.012	0.006	35.394	0.274	0.274	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.027	0.020	36.609	0.237	0.237	0.000	0.000	0.000	0.000
38	A	37	ALA	0	-0.014	-0.014	38.152	0.244	0.244	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.985	-0.994	39.937	-7.177	-7.177	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.002	0.006	41.228	0.222	0.222	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.045	-0.011	42.250	0.195	0.195	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.016	0.001	44.582	0.147	0.147	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.007	0.014	41.294	0.129	0.129	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.901	0.934	43.177	6.725	6.725	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.006	-0.016	39.419	0.094	0.094	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.086	0.052	37.161	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.019	0.003	36.465	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.885	0.938	37.382	7.220	7.220	0.000	0.000	0.000	0.000
49	A	48	MET	0	0.017	0.033	33.092	-0.154	-0.154	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.715	0.826	28.155	10.186	10.186	0.000	0.000	0.000	0.000
51	A	50	GLN	0	0.001	-0.010	32.556	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.035	-0.007	32.547	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.037	0.022	26.347	-0.214	-0.214	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.844	-0.912	28.420	-10.319	-10.319	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.031	-0.014	29.472	-0.197	-0.197	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.024	-0.004	27.317	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	56	TRP	0	-0.041	-0.035	20.486	-0.740	-0.740	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.849	-0.914	25.387	-10.598	-10.598	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.086	-0.036	27.396	0.018	0.018	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.007	0.011	20.617	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.082	-0.039	23.148	-0.604	-0.604	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.841	0.915	25.615	10.440	10.440	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.879	-0.918	28.671	-10.830	-10.830	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.041	-0.041	30.132	0.250	0.250	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.006	0.009	32.535	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.829	-0.918	32.104	-9.917	-9.917	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.043	-0.035	33.977	0.043	0.043	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.001	-0.001	35.722	0.206	0.206	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.021	0.014	30.801	0.087	0.087	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.024	0.004	34.019	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.030	-0.003	36.563	0.080	0.080	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.017	-0.007	32.679	0.129	0.129	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.023	0.014	31.054	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.006	0.006	34.957	0.112	0.112	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.926	0.958	37.262	8.197	8.197	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.016	0.008	31.618	0.126	0.126	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.847	-0.927	35.824	-8.619	-8.619	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.115	-0.061	37.921	0.207	0.207	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.104	-0.053	36.861	0.195	0.195	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.002	0.027	35.999	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.024	0.000	36.264	0.203	0.203	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.027	0.008	38.307	-0.335	-0.335	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.016	-0.016	36.385	0.085	0.085	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.923	-0.951	39.727	-7.591	-7.591	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.997	-1.000	43.132	-6.858	-6.858	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.035	-0.039	42.074	0.092	0.092	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.889	-0.935	42.825	-6.894	-6.894	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.059	-0.022	41.970	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.102	0.029	32.474	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.007	-0.006	36.252	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.015	0.013	36.064	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.035	0.024	33.997	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.012	0.016	31.062	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.033	-0.016	31.100	-0.272	-0.272	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.065	0.032	32.924	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.763	-0.865	28.210	-10.703	-10.703	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.035	-0.031	28.027	-0.334	-0.334	0.000	0.000	0.000	0.000
98	A	97	CYS	0	-0.062	-0.025	28.925	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	98	GLN	0	0.050	0.022	28.761	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.025	-0.011	22.952	-0.383	-0.383	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.030	-0.017	25.457	-0.358	-0.358	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.880	-0.957	27.807	-10.343	-10.343	0.000	0.000	0.000	0.000
103	A	102	GLN	0	-0.020	-0.007	24.277	-0.432	-0.432	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.023	0.016	24.008	-0.309	-0.309	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.022	-0.017	24.963	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.029	-0.028	27.733	0.069	0.069	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.062	-0.062	20.655	0.186	0.186	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.841	0.907	24.978	11.485	11.485	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.012	-0.003	26.805	0.198	0.198	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.053	-0.034	26.845	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.066	0.051	22.443	-0.251	-0.251	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.028	-0.016	21.688	-1.004	-1.004	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.894	0.964	22.563	11.650	11.650	0.000	0.000	0.000	0.000
114	A	113	HIS	0	0.044	0.046	15.738	0.041	0.041	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.813	0.878	19.751	13.507	13.507	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.013	-0.005	16.064	0.181	0.181	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.017	-0.042	16.812	-0.464	-0.464	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.883	-0.955	17.954	-13.978	-13.978	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.002	0.009	20.092	0.494	0.494	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.033	-0.033	17.106	0.090	0.090	0.000	0.000	0.000	0.000
121	A	120	GLN	0	-0.021	0.001	19.141	0.262	0.262	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.008	0.004	21.798	0.326	0.326	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.029	0.010	21.216	0.350	0.350	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.024	-0.035	20.406	0.046	0.046	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.897	0.957	22.753	11.797	11.797	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.006	-0.020	26.318	0.226	0.226	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.054	-0.024	24.290	0.414	0.414	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.055	-0.028	23.261	0.273	0.273	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.800	-0.907	27.828	-10.259	-10.259	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.034	-0.009	30.333	0.416	0.416	0.000	0.000	0.000	0.000
131	A	130	VAL	0	-0.008	0.013	28.750	0.280	0.280	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.930	-0.980	31.684	-9.314	-9.314	0.000	0.000	0.000	0.000
133	A	132	MET	0	-0.095	-0.026	33.634	0.377	0.377	0.000	0.000	0.000	0.000
134	A	133	SER	0	-0.062	-0.059	34.028	0.225	0.225	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.904	-0.951	32.946	-9.502	-9.502	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.011	-0.004	35.644	0.077	0.077	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.961	-0.973	36.281	-7.257	-7.257	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.057	-0.032	40.056	0.072	0.072	0.000	0.000	0.000	0.000
139	A	138	MET	0	-0.074	-0.010	35.769	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.890	-0.941	37.533	-8.080	-8.080	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.939	-0.973	32.978	-9.767	-9.767	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.024	-0.032	32.455	-0.302	-0.302	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.912	-0.952	32.471	-8.605	-8.605	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.085	0.049	31.343	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.008	-0.004	27.203	-0.375	-0.375	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.840	0.918	27.948	9.053	9.053	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.022	0.018	29.068	-0.251	-0.251	0.000	0.000	0.000	0.000
148	A	147	PHE	0	-0.007	-0.031	25.955	-0.404	-0.404	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.976	-0.975	21.784	-14.822	-14.822	0.000	0.000	0.000	0.000
150	A	149	HIS	0	-0.043	-0.030	23.767	-0.428	-0.428	0.000	0.000	0.000	0.000
151	A	150	HIS	0	0.013	0.000	26.313	-0.384	-0.384	0.000	0.000	0.000	0.000
152	A	151	PRO	0	-0.037	-0.022	25.004	-0.563	-0.563	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.055	0.031	23.923	-0.573	-0.573	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.036	0.027	22.997	-0.503	-0.503	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.801	0.906	20.220	11.751	11.751	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.901	-0.961	19.056	-14.283	-14.283	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.876	-0.927	19.361	-15.473	-15.473	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.983	0.995	16.025	16.436	16.436	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.046	-0.021	14.288	-1.746	-1.746	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.014	0.016	14.402	-1.258	-1.258	0.000	0.000	0.000	0.000
161	A	160	GLN	0	0.056	0.036	15.197	-1.628	-1.628	0.000	0.000	0.000	0.000
162	A	161	ARG	1	0.852	0.908	6.802	32.231	32.231	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.908	-0.958	10.176	-23.789	-23.789	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.054	-0.036	11.137	-1.155	-1.155	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.008	0.003	8.804	-1.113	-1.113	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.003	0.008	7.091	-2.933	-2.933	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.008	0.000	9.792	-0.422	-0.422	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.010	0.018	6.812	1.701	1.701	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.766	0.861	6.893	36.087	36.087	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.009	0.017	12.666	0.905	0.905	0.000	0.000	0.000	0.000
174	A	173	PRO	0	0.078	0.038	16.098	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.984	0.964	14.970	15.107	15.107	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.929	-0.957	13.961	-18.714	-18.714	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.055	0.025	11.986	-1.419	-1.419	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.008	0.004	9.666	-2.567	-2.567	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.001	-0.013	9.226	-2.527	-2.527	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.005	0.003	9.449	-1.573	-1.573	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.821	-0.902	5.393	-49.982	-49.982	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.930	0.970	6.178	22.275	22.275	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.031	-0.016	6.272	3.312	3.312	0.000	0.000	0.000	0.000
190	A	189	GLY	0	-0.008	0.003	7.335	3.932	3.932	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.055	-0.017	9.012	3.205	3.205	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.014	-0.013	9.474	-2.437	-2.437	0.000	0.000	0.000	0.000
193	A	192	ASN	0	0.006	-0.019	11.045	-0.532	-0.532	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.036	-0.017	11.878	0.859	0.859	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.013	-0.001	13.134	1.154	1.154	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.016	0.006	14.135	0.144	0.144	0.000	0.000	0.000	0.000
197	A	196	SER	0	0.066	0.032	13.197	-1.222	-1.222	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.094	-0.051	14.893	1.374	1.374	0.000	0.000	0.000	0.000
199	A	198	GLU	-2	-1.898	-1.931	15.937	-35.036	-35.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)