FMO DATABASE

FMODB ID: 4G76N

Calculation Name: 1VMA-A-Xray549

Preferred Name:

Target Type:

Ligand Name: citric acid

Ligand 3-letter code: CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VMA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ40

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4046994.322366
FMO2-HF: Nuclear repulsion	3936269.395859
FMO2-HF: Total energy	-110724.926506
FMO2-MP2: Total energy	-111053.393216

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:1:MET)

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

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.
-98.522	-86.515	9.605	-8.345	-13.267	-0.076

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.905

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	3	LEU	0	0.026	0.015	3.123	-6.568	-4.068	0.065	-1.259	-1.306	-0.004
5	A	5	ASP	-1	-0.856	-0.926	2.287	-79.408	-73.933	5.625	-5.337	-5.762	-0.059
6	A	6	PHE	0	-0.048	-0.026	2.770	0.465	3.051	1.428	-1.381	-2.633	-0.010
7	A	7	LEU	0	0.058	0.029	3.720	3.948	3.530	0.028	0.632	-0.242	-0.001
9	A	9	LYS	1	0.779	0.864	2.257	32.459	33.187	2.288	-0.595	-2.422	-0.002
10	A	10	GLY	0	-0.011	-0.022	4.428	2.516	2.602	-0.001	-0.029	-0.056	0.000
272	A	272	VAL	0	-0.043	-0.009	5.280	1.425	1.505	-0.001	-0.008	-0.071	0.000
280	A	280	ARG	1	0.818	0.908	2.574	53.503	54.473	0.173	-0.368	-0.775	0.000
4	A	4	PHE	0	0.123	0.049	5.814	-0.234	-0.234	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.976	0.995	5.259	33.513	33.513	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.028	0.012	7.877	1.869	1.869	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.042	-0.020	7.279	1.393	1.393	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.909	0.953	9.320	21.064	21.064	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.030	0.034	12.209	1.369	1.369	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.805	0.914	11.105	19.912	19.912	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.877	-0.929	11.482	-17.743	-17.743	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.091	-0.044	15.092	0.898	0.898	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.016	0.003	17.304	0.672	0.672	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.059	0.012	16.345	0.254	0.254	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.033	0.024	17.286	0.070	0.070	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.845	0.917	18.275	12.166	12.166	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.056	0.034	20.956	0.359	0.359	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.025	0.015	18.180	0.418	0.418	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.898	0.938	21.540	11.407	11.407	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.032	0.000	23.768	0.273	0.273	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.040	0.017	24.846	0.348	0.348	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.838	0.913	22.507	12.849	12.849	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.053	-0.027	25.828	0.279	0.279	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.848	0.930	28.970	9.977	9.977	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.951	0.976	31.071	8.493	8.493	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.043	0.019	30.826	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.869	-0.895	33.798	-8.192	-8.192	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.817	-0.922	35.230	-7.731	-7.731	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.925	-0.946	34.057	-8.213	-8.213	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.070	-0.066	30.396	-0.318	-0.318	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.760	0.871	30.827	7.678	7.678	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.829	-0.910	31.786	-8.000	-8.000	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.946	-0.981	29.102	-9.673	-9.673	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.059	-0.036	25.532	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.912	-0.954	27.267	-8.989	-8.989	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.950	-0.973	28.396	-9.449	-9.449	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.059	-0.042	23.406	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.015	-0.011	22.850	-0.577	-0.577	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.018	-0.002	24.317	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.024	-0.011	24.008	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.045	-0.017	19.963	-0.356	-0.356	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.858	-0.953	20.529	-12.317	-12.317	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.024	-0.003	21.737	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.023	0.011	23.648	0.109	0.109	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.017	0.003	27.038	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.843	-0.904	30.616	-9.364	-9.364	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.019	-0.025	25.347	0.134	0.134	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.016	-0.007	27.377	-0.284	-0.284	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.847	-0.920	28.549	-8.520	-8.520	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.010	-0.010	28.184	0.085	0.085	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.041	-0.035	24.909	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	0.009	29.191	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.874	-0.939	31.968	-8.373	-8.373	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.739	0.835	30.091	9.760	9.760	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.062	-0.038	27.906	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.899	-0.959	32.041	-8.267	-8.267	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.970	-0.964	34.800	-8.415	-8.415	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.770	0.883	28.954	10.321	10.321	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.910	-0.949	34.870	-8.299	-8.299	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.036	-0.022	32.857	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.861	-0.931	26.977	-11.189	-11.189	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.094	0.043	28.914	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.023	-0.001	21.167	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.860	-0.919	23.343	-13.762	-13.762	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.000	-0.004	25.249	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.032	0.016	22.909	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.805	0.870	19.446	14.060	14.060	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.862	-0.917	22.212	-11.180	-11.180	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.013	0.024	24.772	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.014	-0.022	19.755	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.002	19.105	-0.333	-0.333	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.848	-0.917	21.602	-10.564	-10.564	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.031	22.817	0.143	0.143	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.046	-0.031	17.571	-0.222	-0.222	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.028	0.014	20.610	-0.772	-0.772	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.009	-0.006	18.771	0.609	0.609	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.847	-0.934	21.532	-13.660	-13.660	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.004	-0.006	16.927	0.351	0.351	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.866	0.943	18.839	12.419	12.419	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.011	0.007	18.759	0.471	0.471	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.030	-0.024	22.027	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.045	-0.024	23.258	0.317	0.317	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.023	0.000	26.222	0.213	0.213	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.018	-0.018	29.308	-0.237	-0.237	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.900	-0.950	31.649	-9.155	-9.155	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.054	0.006	29.095	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.043	-0.030	29.228	0.365	0.365	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.020	-0.011	22.127	0.233	0.233	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.052	-0.033	26.598	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.032	0.019	21.448	0.049	0.049	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.077	-0.030	25.441	0.275	0.275	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.033	0.020	21.451	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.016	0.004	24.394	0.409	0.409	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.110	0.050	24.389	-0.530	-0.530	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.031	-0.011	25.212	0.329	0.329	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.010	-0.001	24.602	-0.639	-0.639	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.002	0.002	22.663	0.096	0.096	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.017	0.007	20.246	-0.626	-0.626	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.031	0.020	17.924	-0.766	-0.766	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.838	0.942	18.544	10.677	10.677	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.030	0.005	20.245	-0.416	-0.416	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.029	-0.014	14.966	0.068	0.068	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.000	-0.006	15.897	-1.124	-1.124	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.037	-0.013	16.978	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.044	0.016	17.884	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.813	0.916	10.073	23.867	23.867	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.003	0.008	14.223	-0.733	-0.733	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.006	0.000	16.438	0.055	0.055	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.807	0.885	10.489	24.406	24.406	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.010	0.006	13.080	-0.729	-0.729	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.025	-0.003	14.315	0.294	0.294	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.002	0.004	17.453	0.535	0.535	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.851	-0.896	11.979	-23.420	-23.420	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.987	-0.990	15.166	-18.288	-18.288	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.032	-0.011	17.230	0.917	0.917	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.858	0.938	20.020	14.228	14.228	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.005	-0.037	21.698	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.038	0.008	20.721	0.275	0.275	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.069	-0.038	24.186	0.375	0.375	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.021	0.022	21.267	-0.203	-0.203	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.010	-0.010	25.399	0.417	0.417	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.017	-0.004	27.849	-0.207	-0.207	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.008	-0.002	29.206	0.379	0.379	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.804	-0.881	28.283	-10.194	-10.194	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.011	-0.027	30.469	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.027	-0.001	33.630	0.130	0.130	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.810	0.884	25.783	10.846	10.846	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.088	0.042	30.448	-0.299	-0.299	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.001	-0.001	27.751	-0.213	-0.213	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.010	-0.002	25.946	-0.440	-0.440	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	0.004	26.170	-0.368	-0.368	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.823	-0.899	27.637	-10.397	-10.397	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.014	-0.006	22.037	-0.786	-0.786	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.009	0.000	22.506	-0.636	-0.636	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.849	0.920	23.647	9.703	9.703	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.026	0.019	20.887	-0.347	-0.347	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.014	-0.025	13.864	-0.951	-0.951	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.021	0.002	19.904	-0.560	-0.560	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.936	-0.974	22.215	-11.826	-11.826	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.819	0.921	14.081	18.521	18.521	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.052	-0.019	16.346	-1.068	-1.068	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.029	0.032	18.588	-0.211	-0.211	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.043	-0.017	21.472	0.262	0.262	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.037	-0.022	23.173	0.299	0.299	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.035	0.020	25.232	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.037	-0.005	27.792	0.375	0.375	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.003	-0.031	30.513	-0.269	-0.269	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.064	-0.025	32.560	0.216	0.216	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.009	0.005	34.736	-0.196	-0.196	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.886	-0.967	35.120	-8.336	-8.336	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.026	0.022	36.399	0.228	0.228	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.017	0.008	36.858	0.188	0.188	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.768	-0.875	37.823	-7.922	-7.922	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.036	0.018	33.785	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.039	-0.035	34.485	-0.186	-0.186	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.001	0.004	36.795	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.041	0.030	31.866	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.013	0.005	32.212	-0.204	-0.204	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.060	-0.029	33.230	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.824	-0.910	35.635	-8.266	-8.266	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	-0.013	30.331	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.019	0.006	31.275	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.015	-0.007	33.177	0.057	0.057	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.019	-0.013	31.869	0.286	0.286	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.005	-0.005	30.547	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.025	0.020	32.232	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.030	-0.014	34.972	0.093	0.093	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.831	0.909	33.161	8.660	8.660	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.017	0.007	32.309	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.884	0.950	26.796	11.112	11.112	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.767	-0.861	24.873	-11.970	-11.970	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.006	0.004	22.359	0.074	0.074	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.045	-0.027	25.530	0.186	0.186	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.017	0.017	20.339	-0.129	-0.129	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.028	-0.019	24.606	0.218	0.218	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.732	-0.857	24.258	-12.533	-12.533	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.043	-0.041	25.816	0.579	0.579	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.070	0.042	27.982	-0.246	-0.246	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.033	0.005	28.124	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.902	0.947	29.180	8.127	8.127	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.066	0.027	29.711	0.205	0.205	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.052	-0.025	32.528	0.206	0.206	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.001	0.005	35.830	0.235	0.235	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.929	0.954	35.818	8.124	8.124	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.993	0.997	37.071	6.847	6.847	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.013	0.010	37.583	0.157	0.157	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.025	0.016	31.101	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.007	0.018	35.125	-0.186	-0.186	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.850	-0.946	36.528	-7.538	-7.538	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.942	-0.976	34.102	-8.831	-8.831	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.024	0.006	30.704	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.864	0.912	34.087	7.919	7.919	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.738	0.870	36.873	7.902	7.902	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.002	-0.010	31.576	0.081	0.081	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.032	0.002	31.446	0.180	0.180	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.955	0.983	34.139	7.694	7.694	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.082	-0.031	36.007	0.197	0.197	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.053	0.020	32.706	0.161	0.161	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.870	0.951	34.793	8.904	8.904	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.899	0.962	38.047	7.604	7.604	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.804	0.901	36.733	7.959	7.959	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.091	0.042	33.209	0.075	0.075	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.020	0.013	36.042	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.871	-0.942	33.520	-8.833	-8.833	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.028	0.018	31.726	-0.284	-0.284	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.089	-0.051	28.721	0.357	0.357	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.128	0.067	28.045	-0.174	-0.174	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.749	-0.820	22.846	-12.952	-12.952	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.028	-0.022	26.279	0.151	0.151	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.026	0.024	19.611	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.021	-0.007	23.255	0.282	0.282	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.012	-0.009	18.683	-0.498	-0.498	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.007	-0.001	19.755	0.698	0.698	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.774	-0.844	17.756	-15.457	-15.457	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.092	0.050	15.062	0.714	0.714	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.068	-0.063	15.509	0.553	0.553	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.059	-0.052	17.850	0.697	0.697	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.063	0.038	20.537	0.558	0.558	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.021	-0.016	22.119	0.174	0.174	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.067	-0.023	25.320	0.548	0.548	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.032	0.021	23.451	0.236	0.236	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.046	0.032	24.538	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.006	-0.006	26.046	0.307	0.307	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.040	-0.039	26.301	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.008	-0.001	25.459	0.164	0.164	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.898	0.940	27.487	9.740	9.740	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.032	-0.013	31.000	0.309	0.309	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.009	-0.023	28.062	0.169	0.169	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.908	0.953	29.295	9.873	9.873	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.844	-0.881	31.866	-7.939	-7.939	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.092	-0.032	32.964	0.257	0.257	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.003	-0.018	30.457	0.215	0.215	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.031	0.016	31.870	-0.090	-0.090	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.048	-0.023	25.804	-0.177	-0.177	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.010	-0.033	25.419	0.200	0.200	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.046	0.023	22.315	-0.188	-0.188	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.046	-0.019	19.592	0.270	0.270	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.001	-0.001	15.878	-0.757	-0.757	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.026	0.019	15.459	0.646	0.646	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.021	-0.033	13.803	-1.349	-1.349	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.819	0.889	12.043	15.646	15.646	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.044	0.039	10.751	0.562	0.562	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.746	-0.869	7.201	-24.014	-24.014	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.068	-0.024	9.057	0.333	0.333	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.055	-0.042	12.083	1.404	1.404	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.045	0.026	13.309	-0.732	-0.732	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.880	0.954	15.606	13.043	13.043	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.038	0.014	14.903	0.151	0.151	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.084	0.045	15.786	-0.243	-0.243	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.001	0.005	18.042	0.292	0.292	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.083	-0.059	16.454	0.081	0.081	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.035	0.019	19.063	0.107	0.107	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.030	0.033	22.069	0.442	0.442	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.067	-0.048	20.021	0.380	0.380	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.011	0.001	21.569	0.304	0.304	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.858	0.931	23.482	10.138	10.138	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.840	-0.905	26.961	-9.669	-9.669	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.110	-0.057	24.853	0.366	0.366	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.077	0.053	27.401	0.321	0.321	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.085	-0.038	24.022	0.159	0.159	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.025	0.022	22.124	-0.296	-0.296	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.004	0.004	16.565	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.802	0.892	17.876	12.773	12.773	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.012	-0.018	13.713	-0.855	-0.855	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.033	0.028	10.082	0.929	0.929	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.006	-0.010	10.496	-1.566	-1.566	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.053	0.045	6.681	-2.591	-2.591	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.917	-0.973	8.985	-20.663	-20.663	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.976	1.003	5.507	43.627	43.627	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.022	0.002	9.295	-0.058	-0.058	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.819	-0.932	6.186	-31.297	-31.297	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.917	-0.958	5.401	-41.293	-41.293	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.057	-0.030	7.124	2.277	2.277	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.066	0.018	10.249	1.140	1.140	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.041	-0.012	11.498	-1.856	-1.856	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.834	-0.921	11.669	-21.044	-21.044	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.019	-0.007	13.604	-0.622	-0.622	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.844	-0.913	15.885	-15.420	-15.420	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.040	-0.023	10.570	-0.311	-0.311	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.040	-0.032	12.092	-0.974	-0.974	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.031	0.011	13.098	0.032	0.032	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.908	-0.944	12.596	-21.645	-21.645	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.009	0.000	9.192	-0.200	-0.200	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.054	-0.021	12.457	0.199	0.199	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.032	-0.026	14.643	0.571	0.571	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.050	-0.021	13.704	0.356	0.356	0.000	0.000	0.000	0.000
294	A	294	GLU	-2	-1.780	-1.866	14.761	-30.963	-30.963	0.000	0.000	0.000	0.000

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