FMO DATABASE

FMODB ID: 6Z1LZ

Calculation Name: 1VPD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid | chloride ion

Ligand 3-letter code: TLA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VPD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZLV8

Base Structure: X-ray

Registration Date: 2025-10-03

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3714711.039931
FMO2-HF: Nuclear repulsion	3605431.879709
FMO2-HF: Total energy	-109279.160222
FMO2-MP2: Total energy	-109589.633519

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-174.722	-164.784	3.262	-4.308	-8.892	-0.03

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.910

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	5	VAL	0	-0.014	-0.012	2.670	-7.897	-4.583	0.541	-1.500	-2.355	-0.010
4	A	6	GLY	0	0.060	0.019	4.582	3.827	3.859	-0.001	-0.013	-0.018	0.000
24	A	26	TYR	0	-0.027	-0.018	3.529	-3.794	-2.942	0.255	-0.247	-0.860	0.001
57	A	59	CYS	0	-0.075	-0.021	4.630	-6.831	-6.809	-0.001	-0.004	-0.017	0.000
58	A	60	ASP	-1	-0.900	-0.950	3.080	-67.244	-64.463	0.141	-1.495	-1.427	-0.014
59	A	61	VAL	0	-0.024	-0.011	3.446	3.532	4.169	0.209	-0.140	-0.706	0.000
145	A	147	LYS	1	0.898	0.966	3.506	36.202	36.458	0.004	-0.033	-0.227	0.000
146	A	148	TYR	0	0.001	-0.018	2.408	-7.259	-5.847	2.065	-0.750	-2.727	-0.007
147	A	149	TYR	0	0.016	0.020	4.797	1.285	1.331	-0.001	-0.001	-0.044	0.000
149	A	151	LEU	0	-0.055	-0.014	3.977	-0.132	0.454	0.050	-0.125	-0.511	0.000
5	A	7	PHE	0	-0.029	-0.018	8.255	0.607	0.607	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.010	0.002	10.948	1.035	1.035	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.026	0.017	14.501	0.493	0.493	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.065	-0.043	14.396	-0.484	-0.484	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.035	0.012	18.202	0.634	0.634	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.021	-0.016	20.420	-0.575	-0.575	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.002	0.016	19.525	0.059	0.059	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.072	0.024	16.306	-0.496	-0.496	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.875	0.947	15.598	12.225	12.225	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.039	-0.013	16.720	-0.629	-0.629	0.000	0.000	0.000	0.000
15	A	17	MET	0	0.025	0.013	14.243	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.039	0.003	11.814	-0.954	-0.954	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.870	0.900	12.223	13.614	13.614	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.059	-0.012	14.296	0.242	0.242	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.013	0.008	7.939	-0.702	-0.702	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.013	-0.002	9.747	-1.588	-1.588	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.838	0.912	11.406	16.573	16.573	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.027	-0.001	10.176	0.633	0.633	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.002	0.008	9.286	-1.066	-1.066	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.010	-0.001	5.242	2.038	2.038	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.014	-0.004	5.493	-5.104	-5.104	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.009	0.018	7.920	1.592	1.592	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.002	-0.008	9.973	0.156	0.156	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.031	0.014	12.647	1.171	1.171	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.791	-0.898	16.015	-14.159	-14.159	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.977	0.981	19.205	12.880	12.880	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.004	0.010	22.585	0.505	0.505	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.050	0.007	22.118	-0.538	-0.538	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.898	-0.945	22.216	-11.329	-11.329	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.065	-0.029	20.583	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.002	0.000	16.866	-0.678	-0.678	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.008	0.008	17.981	-0.718	-0.718	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.765	-0.857	20.058	-13.865	-13.865	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.018	-0.016	13.935	-0.223	-0.223	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.012	-0.003	15.403	-0.837	-0.837	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.045	-0.017	16.682	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.060	-0.025	16.014	0.341	0.341	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.001	0.001	14.041	-0.596	-0.596	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.054	-0.010	11.532	-1.925	-1.925	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.812	-0.887	10.262	-27.850	-27.850	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.046	-0.052	12.952	0.331	0.331	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.004	-0.002	13.631	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.014	-0.012	15.467	0.169	0.169	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.013	0.014	16.904	0.446	0.446	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.034	0.018	14.809	-1.091	-1.091	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.846	0.942	13.623	13.727	13.727	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.060	0.026	13.526	-1.355	-1.355	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.046	-0.006	9.805	-1.657	-1.657	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.021	0.001	9.141	-3.239	-3.239	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.923	-0.959	9.698	-21.197	-21.197	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.107	-0.065	8.213	-2.371	-2.371	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.010	0.001	5.957	-1.678	-1.678	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.031	0.020	8.075	1.413	1.413	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.020	-0.035	10.884	0.122	0.122	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.025	-0.007	14.622	0.585	0.585	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.020	-0.009	17.195	0.562	0.562	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.017	-0.011	20.418	0.265	0.265	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.056	0.013	23.993	0.110	0.110	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.061	0.033	23.908	-0.216	-0.216	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.030	0.002	24.211	-0.357	-0.357	0.000	0.000	0.000	0.000
69	A	71	HIS	0	-0.024	-0.012	22.179	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.023	0.017	18.374	-0.402	-0.402	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.835	0.902	20.163	10.760	10.760	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.871	-0.934	22.253	-12.531	-12.531	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.030	-0.015	16.569	-0.372	-0.372	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.013	-0.004	17.160	-0.884	-0.884	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.064	-0.055	18.174	-0.448	-0.448	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.045	0.044	21.123	0.475	0.475	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.939	-0.957	21.967	-12.141	-12.141	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.093	-0.048	19.834	-0.601	-0.601	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.053	0.025	18.531	-0.805	-0.805	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.017	-0.027	12.812	-0.446	-0.446	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.002	0.002	15.025	-0.875	-0.875	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.849	-0.931	17.411	-13.934	-13.934	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.025	-0.008	14.466	0.381	0.381	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.047	-0.013	11.760	-1.456	-1.456	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.906	0.965	8.432	31.902	31.902	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.019	0.000	12.155	-1.106	-1.106	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.006	0.006	10.720	-1.094	-1.094	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.081	-0.043	8.125	-3.321	-3.321	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.011	-0.009	7.042	2.517	2.517	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.007	-0.002	8.920	-1.586	-1.586	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.010	-0.007	6.941	0.711	0.711	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.749	-0.836	11.454	-15.730	-15.730	0.000	0.000	0.000	0.000
93	A	95	MET	0	-0.010	-0.006	12.576	0.272	0.272	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.004	-0.036	15.970	0.828	0.828	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.050	-0.008	19.495	0.184	0.184	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.051	-0.027	20.976	0.505	0.505	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.076	0.038	24.015	0.078	0.078	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.024	-0.002	23.763	-0.397	-0.397	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.006	0.008	24.263	-0.260	-0.260	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.030	0.019	24.487	-0.220	-0.220	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.007	-0.010	20.054	-0.564	-0.564	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.967	0.989	20.219	10.464	10.464	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.820	-0.896	22.106	-11.083	-11.083	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.022	-0.018	18.477	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.043	0.017	17.793	-0.735	-0.735	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.906	-0.953	18.774	-12.868	-12.868	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.044	-0.023	21.520	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.007	-0.005	15.005	-0.203	-0.203	0.000	0.000	0.000	0.000
109	A	111	LYS	1	1.014	1.013	17.372	14.152	14.152	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.057	-0.025	18.331	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.889	0.947	17.850	16.342	16.342	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.022	-0.006	16.605	-0.685	-0.685	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.055	-0.017	12.242	-1.436	-1.436	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.893	-0.949	10.596	-18.262	-18.262	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.056	-0.024	12.444	-0.477	-0.477	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.034	0.002	9.656	0.717	0.717	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.783	-0.883	13.569	-14.213	-14.213	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.031	0.004	12.951	0.365	0.365	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.005	0.018	14.936	-0.263	-0.263	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.040	0.019	16.160	0.073	0.073	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.050	-0.057	18.771	0.724	0.724	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.040	0.018	21.122	-0.383	-0.383	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.011	0.006	23.333	0.334	0.334	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.811	-0.919	23.274	-11.359	-11.359	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.004	-0.007	23.391	-0.407	-0.407	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.934	0.974	21.649	11.324	11.324	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.007	0.004	18.984	-0.568	-0.568	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.045	-0.025	18.730	-0.722	-0.722	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.832	-0.877	20.228	-12.846	-12.846	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.048	0.037	17.524	-0.227	-0.227	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.103	-0.094	17.290	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.033	-0.011	16.748	0.603	0.603	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.018	-0.013	18.002	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.019	-0.014	13.411	0.248	0.248	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.073	-0.018	16.526	0.377	0.377	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.008	-0.008	12.541	-0.147	-0.147	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.014	0.027	15.880	0.577	0.577	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.021	-0.009	15.132	-0.850	-0.850	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.816	-0.907	13.408	-16.889	-16.889	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.837	0.907	12.789	15.273	15.273	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.014	0.004	11.709	-0.755	-0.755	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.010	-0.006	8.414	-2.021	-2.021	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.005	-0.018	7.949	-1.761	-1.761	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.801	-0.889	8.364	-18.773	-18.773	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.863	-0.945	5.678	-23.806	-23.806	0.000	0.000	0.000	0.000
150	A	152	MET	0	0.009	-0.008	6.152	1.920	1.920	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.846	0.918	9.235	17.714	17.714	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.024	-0.002	9.382	1.148	1.148	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.083	-0.025	9.969	0.689	0.689	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.006	0.006	13.562	1.066	1.066	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.052	0.048	15.252	-0.180	-0.180	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.075	-0.046	16.965	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.049	0.018	11.313	-0.157	-0.157	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.014	-0.003	14.715	0.065	0.065	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.014	-0.009	14.614	0.065	0.065	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.051	-0.056	16.340	0.703	0.703	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.032	0.017	18.685	0.652	0.652	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.871	-0.929	18.414	-13.097	-13.097	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.026	-0.020	16.981	0.057	0.057	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.013	-0.029	19.418	0.639	0.639	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.029	-0.001	20.245	0.463	0.463	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.073	0.059	18.503	0.295	0.295	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.063	-0.006	19.474	0.632	0.632	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.024	-0.008	22.075	0.437	0.437	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.022	-0.017	21.758	0.493	0.493	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.833	0.912	21.720	12.065	12.065	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.030	-0.015	23.697	0.301	0.301	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.025	0.017	27.132	0.323	0.323	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.026	0.031	24.914	0.106	0.106	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.021	-0.030	26.115	0.138	0.138	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.034	0.026	28.607	0.266	0.266	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.002	0.004	29.191	0.222	0.222	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.028	-0.014	27.795	0.188	0.188	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.009	0.008	31.116	0.190	0.190	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.009	-0.003	33.936	0.244	0.244	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.003	0.004	32.469	0.359	0.359	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.001	0.002	32.380	0.154	0.154	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.013	0.026	36.517	0.185	0.185	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.035	0.016	39.232	0.184	0.184	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.027	-0.003	37.884	0.109	0.109	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.020	-0.020	39.926	0.134	0.134	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.891	-0.904	42.328	-6.413	-6.413	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.012	-0.006	43.756	0.168	0.168	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.008	0.003	41.774	0.137	0.137	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.003	-0.006	45.770	0.133	0.133	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.039	-0.012	47.995	0.154	0.154	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.008	-0.007	48.627	0.135	0.135	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.020	-0.006	48.676	0.103	0.103	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.830	0.910	51.330	5.660	5.660	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.058	-0.020	53.518	0.125	0.125	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.011	0.000	54.917	0.081	0.081	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.066	-0.032	51.204	0.030	0.030	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.009	-0.014	49.007	-0.166	-0.166	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.053	0.028	45.656	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.708	-0.850	44.011	-7.068	-7.068	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.038	-0.016	45.198	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.012	0.001	45.260	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.044	-0.046	36.972	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.090	-0.071	41.952	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.025	0.002	43.348	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.031	-0.025	41.549	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.828	0.900	35.684	7.797	7.797	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.003	0.007	38.041	-0.193	-0.193	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.010	0.000	40.042	0.053	0.053	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.034	-0.032	38.626	-0.155	-0.155	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.025	0.017	39.132	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.019	0.029	36.944	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.002	-0.014	32.959	-0.180	-0.180	0.000	0.000	0.000	0.000
213	A	215	THR	0	0.006	-0.010	27.312	0.031	0.031	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.011	0.001	30.774	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.026	0.021	32.572	0.054	0.054	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.768	-0.863	33.180	-8.142	-8.142	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.051	-0.015	30.632	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.800	0.878	30.691	9.369	9.369	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.080	0.041	35.376	0.144	0.144	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.021	-0.011	36.360	0.158	0.158	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.042	-0.005	32.867	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.007	0.008	37.449	0.095	0.095	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.047	-0.003	40.530	0.191	0.191	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.841	-0.886	39.885	-7.313	-7.313	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.750	0.842	41.771	6.794	6.794	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.011	0.006	34.457	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	229	PHE	0	0.059	0.019	36.580	-0.198	-0.198	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.975	0.995	30.452	9.541	9.541	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.097	-0.029	29.945	-0.142	-0.142	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.052	0.018	28.466	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.083	-0.066	25.435	-0.432	-0.432	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.913	0.965	28.133	10.169	10.169	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.070	0.053	31.459	-0.193	-0.193	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.799	-0.897	33.078	-8.565	-8.565	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.126	-0.053	26.635	-0.166	-0.166	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.017	0.005	29.729	-0.186	-0.186	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.042	0.013	31.323	0.008	0.008	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.753	0.874	25.419	11.192	11.192	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.798	-0.888	26.740	-11.013	-11.013	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.015	-0.009	29.457	0.019	0.019	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.013	0.017	32.877	0.176	0.176	0.000	0.000	0.000	0.000
242	A	244	ASN	0	0.023	0.011	27.555	0.149	0.149	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.007	0.005	30.610	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.016	-0.006	31.553	0.146	0.146	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.878	-0.936	32.942	-8.387	-8.387	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.075	-0.056	29.163	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.008	-0.007	32.142	0.068	0.068	0.000	0.000	0.000	0.000
248	A	250	HIS	0	-0.022	-0.020	34.958	0.190	0.190	0.000	0.000	0.000	0.000
249	A	251	GLY	0	-0.021	-0.001	34.672	0.149	0.149	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.069	-0.040	32.241	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.000	0.019	35.634	0.110	0.110	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.041	-0.008	35.505	0.114	0.114	0.000	0.000	0.000	0.000
253	A	255	GLN	0	-0.006	-0.015	37.503	0.149	0.149	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.011	0.001	34.082	-0.086	-0.086	0.000	0.000	0.000	0.000
255	A	257	PRO	0	0.016	0.011	38.348	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.033	0.005	39.075	0.036	0.036	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.043	0.015	34.640	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.024	0.023	37.656	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.007	0.007	40.387	0.041	0.041	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.021	-0.007	37.303	0.029	0.029	0.000	0.000	0.000	0.000
261	A	263	MET	0	-0.015	0.019	35.712	-0.119	-0.119	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.892	-0.954	38.865	-7.122	-7.122	0.000	0.000	0.000	0.000
263	A	265	MET	0	-0.055	-0.005	40.954	0.023	0.023	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.017	-0.004	34.193	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	267	GLN	0	-0.007	-0.017	38.921	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.005	0.002	41.445	0.061	0.061	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.010	-0.003	39.825	0.046	0.046	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.804	0.882	35.118	8.198	8.198	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.055	-0.025	40.579	0.007	0.007	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.893	-0.930	44.200	-6.504	-6.504	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.004	0.004	42.105	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	HIS	0	0.022	0.005	39.802	0.028	0.028	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.026	0.022	37.238	-0.185	-0.185	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.033	-0.037	33.471	-0.562	-0.562	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.788	-0.869	33.940	-8.118	-8.118	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.752	-0.864	31.578	-9.478	-9.478	0.000	0.000	0.000	0.000
277	A	279	HIS	0	-0.029	-0.044	29.284	0.174	0.174	0.000	0.000	0.000	0.000
278	A	280	SER	0	0.000	-0.028	34.384	0.223	0.223	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.039	0.015	36.638	0.216	0.216	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.036	-0.031	36.312	0.175	0.175	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.021	0.008	39.865	0.193	0.193	0.000	0.000	0.000	0.000
282	A	284	CYS	0	0.011	0.011	42.216	0.136	0.136	0.000	0.000	0.000	0.000
283	A	285	TYR	0	0.011	0.008	43.373	0.174	0.174	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.018	-0.049	42.319	0.119	0.119	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.735	-0.825	45.364	-6.632	-6.632	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.827	0.895	45.564	6.862	6.862	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.036	-0.012	48.390	0.174	0.174	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.005	0.003	50.569	0.146	0.146	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.814	0.910	52.270	5.887	5.887	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.014	-0.014	50.602	0.121	0.121	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.887	-0.937	48.036	-6.507	-6.507	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.027	-0.021	44.086	0.088	0.088	0.000	0.000	0.000	0.000
293	A	295	THR	0	-0.032	-0.038	45.274	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	296	ARG	0	-0.083	-0.063	40.265	0.965	0.965	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)