FMO DATABASE

FMODB ID: 871LY

Calculation Name: 1EM2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: d(-)-tartaric acid

Ligand 3-letter code: TAR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EM2

Chain ID: A

ChEMBL ID:

UniProt ID: Q14849

Base Structure: X-ray

Registration Date: 2025-10-05

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2631833.78393
FMO2-HF: Nuclear repulsion	2546946.283415
FMO2-HF: Total energy	-84887.500516
FMO2-MP2: Total energy	-85136.806482

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:230:SER)

Summations of interaction energy for fragment #1(A:230:SER)

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.
48.669	49.959	-0.019	-0.523	-0.748	-0.001

Interaction energy analysis for fragmet #1(A:230:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.907

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	232	SER	0	0.007	-0.017	3.849	5.248	6.538	-0.019	-0.523	-0.748	-0.001
4	A	233	ALA	0	-0.007	-0.021	6.490	-0.551	-0.551	0.000	0.000	0.000	0.000
5	A	234	GLN	0	0.033	0.031	9.639	1.272	1.272	0.000	0.000	0.000	0.000
6	A	235	GLU	-1	-0.775	-0.859	6.700	-42.082	-42.082	0.000	0.000	0.000	0.000
7	A	236	ARG	1	0.905	0.926	5.468	37.234	37.234	0.000	0.000	0.000	0.000
8	A	237	GLU	-1	-0.939	-0.959	9.127	-17.637	-17.637	0.000	0.000	0.000	0.000
9	A	238	TYR	0	0.020	-0.008	12.160	0.628	0.628	0.000	0.000	0.000	0.000
10	A	239	ILE	0	-0.004	-0.011	7.342	1.197	1.197	0.000	0.000	0.000	0.000
11	A	240	ARG	1	0.877	0.960	11.528	22.722	22.722	0.000	0.000	0.000	0.000
12	A	241	GLN	0	0.102	0.066	14.095	0.324	0.324	0.000	0.000	0.000	0.000
13	A	242	GLY	0	0.040	0.024	15.519	1.058	1.058	0.000	0.000	0.000	0.000
14	A	243	LYS	1	0.899	0.954	10.338	27.199	27.199	0.000	0.000	0.000	0.000
15	A	244	GLU	-1	-0.893	-0.953	16.689	-16.333	-16.333	0.000	0.000	0.000	0.000
16	A	245	ALA	0	0.019	0.005	19.459	0.852	0.852	0.000	0.000	0.000	0.000
17	A	246	THR	0	-0.047	-0.038	18.825	0.687	0.687	0.000	0.000	0.000	0.000
18	A	247	ALA	0	0.006	0.011	20.749	0.601	0.601	0.000	0.000	0.000	0.000
19	A	248	VAL	0	0.023	0.012	22.483	0.634	0.634	0.000	0.000	0.000	0.000
20	A	249	VAL	0	-0.007	0.000	24.113	0.609	0.609	0.000	0.000	0.000	0.000
21	A	250	ASP	-1	-0.800	-0.884	23.136	-12.824	-12.824	0.000	0.000	0.000	0.000
22	A	251	GLN	0	-0.042	-0.008	26.285	0.126	0.126	0.000	0.000	0.000	0.000
23	A	252	ILE	0	0.008	-0.006	28.479	0.454	0.454	0.000	0.000	0.000	0.000
24	A	253	LEU	0	-0.021	-0.014	27.638	0.400	0.400	0.000	0.000	0.000	0.000
25	A	254	ALA	0	-0.030	-0.007	30.206	0.314	0.314	0.000	0.000	0.000	0.000
26	A	255	GLN	0	-0.044	-0.037	31.921	0.131	0.131	0.000	0.000	0.000	0.000
27	A	256	GLU	-1	-0.825	-0.887	34.682	-8.508	-8.508	0.000	0.000	0.000	0.000
28	A	257	GLU	-1	-0.947	-0.976	36.607	-7.627	-7.627	0.000	0.000	0.000	0.000
29	A	258	ASN	0	-0.056	-0.027	37.380	0.360	0.360	0.000	0.000	0.000	0.000
30	A	259	TRP	0	-0.090	-0.037	33.266	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	260	LYS	1	0.844	0.914	39.071	8.268	8.268	0.000	0.000	0.000	0.000
32	A	261	PHE	0	0.019	0.006	41.491	-0.166	-0.166	0.000	0.000	0.000	0.000
33	A	262	GLU	-1	-0.908	-0.910	41.441	-7.461	-7.461	0.000	0.000	0.000	0.000
34	A	263	LYS	1	0.922	0.954	43.840	6.984	6.984	0.000	0.000	0.000	0.000
35	A	264	ASN	0	0.030	0.014	43.864	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	265	ASN	0	-0.028	-0.029	43.904	0.142	0.142	0.000	0.000	0.000	0.000
37	A	266	GLU	-1	-0.897	-0.955	47.261	-6.258	-6.258	0.000	0.000	0.000	0.000
38	A	267	TYR	0	-0.035	-0.015	44.947	0.033	0.033	0.000	0.000	0.000	0.000
39	A	268	GLY	0	0.002	0.013	45.094	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	269	ASP	-1	-0.797	-0.854	41.120	-7.974	-7.974	0.000	0.000	0.000	0.000
41	A	270	THR	0	-0.035	-0.035	40.860	0.248	0.248	0.000	0.000	0.000	0.000
42	A	271	VAL	0	-0.020	-0.008	38.868	-0.272	-0.272	0.000	0.000	0.000	0.000
43	A	272	TYR	0	0.031	0.012	38.155	0.224	0.224	0.000	0.000	0.000	0.000
44	A	273	THR	0	-0.052	-0.065	37.454	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	274	ILE	0	0.008	0.012	33.385	0.180	0.180	0.000	0.000	0.000	0.000
46	A	275	GLU	-1	-0.811	-0.895	35.901	-8.308	-8.308	0.000	0.000	0.000	0.000
47	A	276	VAL	0	0.016	0.002	29.453	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	277	PRO	0	0.000	-0.014	30.639	0.014	0.014	0.000	0.000	0.000	0.000
49	A	278	PHE	0	0.006	0.010	28.800	0.110	0.110	0.000	0.000	0.000	0.000
50	A	279	HIS	0	0.009	0.002	26.265	0.164	0.164	0.000	0.000	0.000	0.000
51	A	280	GLY	0	0.014	0.031	31.261	0.166	0.166	0.000	0.000	0.000	0.000
52	A	281	LYS	1	0.849	0.918	34.274	7.765	7.765	0.000	0.000	0.000	0.000
53	A	282	THR	0	-0.009	0.010	30.977	-0.225	-0.225	0.000	0.000	0.000	0.000
54	A	283	PHE	0	0.012	-0.005	34.055	0.267	0.267	0.000	0.000	0.000	0.000
55	A	284	ILE	0	0.000	-0.002	33.272	-0.397	-0.397	0.000	0.000	0.000	0.000
56	A	285	LEU	0	0.017	0.026	34.788	0.311	0.311	0.000	0.000	0.000	0.000
57	A	286	LYS	1	0.844	0.905	34.993	8.137	8.137	0.000	0.000	0.000	0.000
58	A	287	THR	0	0.035	0.006	36.700	0.211	0.211	0.000	0.000	0.000	0.000
59	A	288	PHE	0	-0.004	0.002	37.248	-0.256	-0.256	0.000	0.000	0.000	0.000
60	A	289	LEU	0	0.028	0.005	35.008	0.115	0.115	0.000	0.000	0.000	0.000
61	A	290	PRO	0	-0.001	0.007	38.779	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	291	CYS	0	0.049	0.020	35.289	0.043	0.043	0.000	0.000	0.000	0.000
63	A	292	PRO	0	0.037	0.023	34.085	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	293	ALA	0	0.021	-0.011	30.751	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	294	GLU	-1	-0.833	-0.895	27.042	-12.210	-12.210	0.000	0.000	0.000	0.000
66	A	295	LEU	0	0.039	0.030	29.172	-0.320	-0.320	0.000	0.000	0.000	0.000
67	A	296	VAL	0	0.079	0.023	30.827	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	297	TYR	0	-0.016	-0.009	20.966	-0.525	-0.525	0.000	0.000	0.000	0.000
69	A	298	GLN	0	-0.015	-0.033	26.158	-0.259	-0.259	0.000	0.000	0.000	0.000
70	A	299	GLU	-1	-0.807	-0.885	27.242	-10.441	-10.441	0.000	0.000	0.000	0.000
71	A	300	VAL	0	-0.038	-0.019	28.278	0.021	0.021	0.000	0.000	0.000	0.000
72	A	301	ILE	0	-0.071	-0.030	22.785	-0.346	-0.346	0.000	0.000	0.000	0.000
73	A	302	LEU	0	-0.017	-0.012	20.686	-0.746	-0.746	0.000	0.000	0.000	0.000
74	A	303	GLN	0	-0.064	-0.031	22.972	-0.350	-0.350	0.000	0.000	0.000	0.000
75	A	304	PRO	0	0.001	-0.002	22.296	0.477	0.477	0.000	0.000	0.000	0.000
76	A	305	GLU	-1	-0.843	-0.937	23.047	-13.545	-13.545	0.000	0.000	0.000	0.000
77	A	306	ARG	1	0.918	0.961	26.449	11.625	11.625	0.000	0.000	0.000	0.000
78	A	307	MET	0	0.019	0.033	27.834	0.525	0.525	0.000	0.000	0.000	0.000
79	A	308	VAL	0	-0.027	-0.010	29.690	0.342	0.342	0.000	0.000	0.000	0.000
80	A	309	LEU	0	-0.041	-0.013	32.328	0.306	0.306	0.000	0.000	0.000	0.000
81	A	310	TRP	0	0.039	0.019	31.525	0.360	0.360	0.000	0.000	0.000	0.000
82	A	311	ASN	0	0.034	0.036	32.097	0.560	0.560	0.000	0.000	0.000	0.000
83	A	312	LYS	1	0.975	0.983	34.982	7.632	7.632	0.000	0.000	0.000	0.000
84	A	313	THR	0	-0.049	-0.031	35.063	0.002	0.002	0.000	0.000	0.000	0.000
85	A	314	VAL	0	-0.055	-0.025	30.805	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	315	THR	0	-0.022	-0.015	33.612	0.095	0.095	0.000	0.000	0.000	0.000
87	A	316	ALA	0	-0.018	-0.007	29.999	0.029	0.029	0.000	0.000	0.000	0.000
88	A	317	CYS	0	-0.053	-0.026	25.529	-0.277	-0.277	0.000	0.000	0.000	0.000
89	A	318	GLN	0	0.031	0.031	23.632	0.558	0.558	0.000	0.000	0.000	0.000
90	A	319	ILE	0	-0.008	-0.021	17.917	-0.336	-0.336	0.000	0.000	0.000	0.000
91	A	320	LEU	0	-0.080	-0.030	18.823	0.127	0.127	0.000	0.000	0.000	0.000
92	A	321	GLN	0	0.029	0.012	10.990	1.038	1.038	0.000	0.000	0.000	0.000
93	A	322	ARG	1	0.962	0.989	12.847	19.578	19.578	0.000	0.000	0.000	0.000
94	A	323	VAL	0	0.018	0.004	8.036	-1.955	-1.955	0.000	0.000	0.000	0.000
95	A	324	GLU	-1	-0.835	-0.901	7.771	-28.758	-28.758	0.000	0.000	0.000	0.000
96	A	325	ASP	-1	-0.872	-0.929	8.832	-25.476	-25.476	0.000	0.000	0.000	0.000
97	A	326	ASN	0	-0.096	-0.050	11.890	3.648	3.648	0.000	0.000	0.000	0.000
98	A	327	THR	0	-0.059	-0.027	11.706	1.651	1.651	0.000	0.000	0.000	0.000
99	A	328	LEU	0	0.008	-0.001	13.475	-0.835	-0.835	0.000	0.000	0.000	0.000
100	A	329	ILE	0	-0.011	0.002	15.000	0.614	0.614	0.000	0.000	0.000	0.000
101	A	330	SER	0	-0.027	-0.041	17.711	-0.150	-0.150	0.000	0.000	0.000	0.000
102	A	331	TYR	0	-0.035	-0.048	21.319	0.138	0.138	0.000	0.000	0.000	0.000
103	A	332	ASP	-1	-0.737	-0.837	24.617	-13.085	-13.085	0.000	0.000	0.000	0.000
104	A	333	VAL	0	0.008	-0.005	27.439	0.117	0.117	0.000	0.000	0.000	0.000
105	A	334	SER	0	0.038	0.014	31.240	0.037	0.037	0.000	0.000	0.000	0.000
106	A	335	ALA	0	0.027	0.012	34.097	0.101	0.101	0.000	0.000	0.000	0.000
107	A	336	GLY	0	-0.028	-0.015	37.585	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	337	ALA	0	0.055	0.030	39.497	0.071	0.071	0.000	0.000	0.000	0.000
109	A	338	ALA	0	0.012	-0.016	41.533	0.135	0.135	0.000	0.000	0.000	0.000
110	A	339	GLY	0	0.022	0.011	44.771	0.130	0.130	0.000	0.000	0.000	0.000
111	A	340	GLY	0	-0.002	0.007	44.663	0.126	0.126	0.000	0.000	0.000	0.000
112	A	341	VAL	0	-0.035	-0.008	45.636	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	342	VAL	0	-0.051	-0.026	39.469	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	343	SER	0	0.045	0.017	40.496	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	344	PRO	0	0.006	0.021	36.612	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	345	ARG	1	0.792	0.881	33.094	8.711	8.711	0.000	0.000	0.000	0.000
117	A	346	ASP	-1	-0.763	-0.825	30.049	-10.795	-10.795	0.000	0.000	0.000	0.000
118	A	347	PHE	0	0.011	-0.002	27.003	0.112	0.112	0.000	0.000	0.000	0.000
119	A	348	VAL	0	-0.001	0.001	21.446	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	349	ASN	0	-0.037	-0.012	22.170	0.274	0.274	0.000	0.000	0.000	0.000
121	A	350	VAL	0	0.002	0.009	15.735	-0.725	-0.725	0.000	0.000	0.000	0.000
122	A	351	ARG	1	0.875	0.937	17.962	15.112	15.112	0.000	0.000	0.000	0.000
123	A	352	ARG	1	0.787	0.868	12.210	20.227	20.227	0.000	0.000	0.000	0.000
124	A	353	ILE	0	-0.033	-0.007	16.950	1.063	1.063	0.000	0.000	0.000	0.000
125	A	354	GLU	-1	-0.814	-0.895	17.078	-18.440	-18.440	0.000	0.000	0.000	0.000
126	A	355	ARG	1	0.919	0.958	16.295	18.665	18.665	0.000	0.000	0.000	0.000
127	A	356	ARG	1	0.781	0.857	20.464	13.907	13.907	0.000	0.000	0.000	0.000
128	A	357	ARG	1	0.977	0.985	23.613	10.800	10.800	0.000	0.000	0.000	0.000
129	A	358	ASP	-1	-0.811	-0.888	26.791	-10.763	-10.763	0.000	0.000	0.000	0.000
130	A	359	ARG	1	0.875	0.928	25.622	11.316	11.316	0.000	0.000	0.000	0.000
131	A	360	TYR	0	-0.048	-0.038	24.215	-0.390	-0.390	0.000	0.000	0.000	0.000
132	A	361	LEU	0	0.017	0.007	22.048	0.502	0.502	0.000	0.000	0.000	0.000
133	A	362	SER	0	-0.012	-0.010	21.546	-0.715	-0.715	0.000	0.000	0.000	0.000
134	A	363	SER	0	0.057	0.027	20.451	0.933	0.933	0.000	0.000	0.000	0.000
135	A	364	GLY	0	-0.019	-0.020	20.520	-0.938	-0.938	0.000	0.000	0.000	0.000
136	A	365	ILE	0	-0.016	0.005	20.287	0.570	0.570	0.000	0.000	0.000	0.000
137	A	366	ALA	0	0.023	0.021	21.807	-0.530	-0.530	0.000	0.000	0.000	0.000
138	A	367	THR	0	-0.033	-0.048	18.150	-0.516	-0.516	0.000	0.000	0.000	0.000
139	A	368	SER	0	0.025	0.024	19.953	0.857	0.857	0.000	0.000	0.000	0.000
140	A	369	HIS	0	0.055	0.008	15.693	0.006	0.006	0.000	0.000	0.000	0.000
141	A	370	SER	0	0.008	0.007	17.959	0.671	0.671	0.000	0.000	0.000	0.000
142	A	371	ALA	0	0.004	0.010	20.122	0.666	0.666	0.000	0.000	0.000	0.000
143	A	372	LYS	1	0.796	0.914	21.783	12.886	12.886	0.000	0.000	0.000	0.000
144	A	373	PRO	0	0.084	0.056	24.517	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	374	PRO	0	0.013	0.014	26.286	0.156	0.156	0.000	0.000	0.000	0.000
146	A	375	THR	0	-0.012	-0.017	29.672	0.161	0.161	0.000	0.000	0.000	0.000
147	A	376	HIS	0	0.045	0.013	32.594	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	377	LYS	1	0.897	0.972	33.235	9.526	9.526	0.000	0.000	0.000	0.000
149	A	378	TYR	0	0.019	-0.006	32.623	0.109	0.109	0.000	0.000	0.000	0.000
150	A	379	VAL	0	-0.006	0.011	34.667	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	380	ARG	1	0.781	0.857	26.443	11.371	11.371	0.000	0.000	0.000	0.000
152	A	381	GLY	0	-0.007	0.003	31.348	0.198	0.198	0.000	0.000	0.000	0.000
153	A	382	GLU	-1	-0.874	-0.947	27.606	-11.306	-11.306	0.000	0.000	0.000	0.000
154	A	383	ASN	0	-0.010	-0.004	26.168	0.778	0.778	0.000	0.000	0.000	0.000
155	A	384	GLY	0	0.062	0.034	26.064	-0.462	-0.462	0.000	0.000	0.000	0.000
156	A	385	PRO	0	-0.044	-0.023	24.198	-0.289	-0.289	0.000	0.000	0.000	0.000
157	A	386	GLY	0	0.014	0.002	24.975	0.619	0.619	0.000	0.000	0.000	0.000
158	A	387	GLY	0	0.010	-0.008	24.690	-0.749	-0.749	0.000	0.000	0.000	0.000
159	A	388	MET	0	-0.052	0.003	25.758	0.483	0.483	0.000	0.000	0.000	0.000
160	A	389	ILE	0	-0.014	-0.012	26.019	-0.599	-0.599	0.000	0.000	0.000	0.000
161	A	390	VAL	0	-0.002	0.010	27.837	0.462	0.462	0.000	0.000	0.000	0.000
162	A	391	LEU	0	0.001	-0.005	28.926	-0.380	-0.380	0.000	0.000	0.000	0.000
163	A	392	LYS	1	0.888	0.929	27.672	11.552	11.552	0.000	0.000	0.000	0.000
164	A	393	SER	0	0.022	0.021	32.623	0.097	0.097	0.000	0.000	0.000	0.000
165	A	394	ALA	0	-0.004	-0.011	35.700	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	395	SER	0	-0.002	0.006	36.874	0.052	0.052	0.000	0.000	0.000	0.000
167	A	396	ASN	0	0.033	0.013	39.528	0.154	0.154	0.000	0.000	0.000	0.000
168	A	397	PRO	0	0.052	0.022	36.480	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	398	ARG	1	0.895	0.930	36.780	7.308	7.308	0.000	0.000	0.000	0.000
170	A	399	VAL	0	-0.018	0.016	38.652	0.090	0.090	0.000	0.000	0.000	0.000
171	A	400	CYS	0	-0.069	-0.017	33.889	-0.254	-0.254	0.000	0.000	0.000	0.000
172	A	401	THR	0	0.011	0.006	34.700	0.349	0.349	0.000	0.000	0.000	0.000
173	A	402	PHE	0	-0.002	-0.001	30.079	-0.392	-0.392	0.000	0.000	0.000	0.000
174	A	403	VAL	0	0.036	0.007	31.209	0.324	0.324	0.000	0.000	0.000	0.000
175	A	404	TRP	0	-0.033	-0.011	29.874	-0.301	-0.301	0.000	0.000	0.000	0.000
176	A	405	ILE	0	0.026	0.024	28.404	0.337	0.337	0.000	0.000	0.000	0.000
177	A	406	LEU	0	-0.005	-0.004	29.378	-0.420	-0.420	0.000	0.000	0.000	0.000
178	A	407	ASN	0	0.006	-0.018	29.149	0.193	0.193	0.000	0.000	0.000	0.000
179	A	408	THR	0	-0.020	-0.036	29.682	-0.267	-0.267	0.000	0.000	0.000	0.000
180	A	409	ASP	-1	-0.801	-0.870	31.558	-9.012	-9.012	0.000	0.000	0.000	0.000
181	A	410	LEU	0	0.021	0.001	32.783	-0.191	-0.191	0.000	0.000	0.000	0.000
182	A	411	LYS	1	0.830	0.911	31.140	10.301	10.301	0.000	0.000	0.000	0.000
183	A	412	GLY	0	-0.009	-0.002	36.651	0.179	0.179	0.000	0.000	0.000	0.000
184	A	413	ARG	1	0.949	0.957	40.084	7.068	7.068	0.000	0.000	0.000	0.000
185	A	414	LEU	0	0.028	0.031	42.265	0.190	0.190	0.000	0.000	0.000	0.000
186	A	415	PRO	0	0.025	0.020	43.463	-0.125	-0.125	0.000	0.000	0.000	0.000
187	A	416	ARG	1	1.010	0.984	39.416	8.065	8.065	0.000	0.000	0.000	0.000
188	A	417	TYR	0	0.047	0.018	42.494	-0.147	-0.147	0.000	0.000	0.000	0.000
189	A	418	LEU	0	0.034	0.024	44.751	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	419	ILE	0	0.011	0.011	38.311	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	420	HIS	0	0.001	-0.014	38.637	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	421	GLN	0	0.022	0.009	41.271	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	422	SER	0	0.017	0.013	41.043	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	423	LEU	0	-0.010	0.012	35.549	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	424	ALA	0	0.035	0.008	38.623	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	425	ALA	0	-0.037	-0.011	40.900	0.020	0.020	0.000	0.000	0.000	0.000
197	A	426	THR	0	0.057	0.006	36.288	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	427	MET	0	-0.049	-0.019	34.903	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	428	PHE	0	-0.014	-0.011	38.163	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	429	GLU	-1	-0.945	-0.967	39.897	-7.845	-7.845	0.000	0.000	0.000	0.000
201	A	430	PHE	0	-0.009	-0.010	31.898	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	431	ALA	0	-0.004	-0.002	37.271	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	432	PHE	0	-0.033	-0.004	38.854	0.054	0.054	0.000	0.000	0.000	0.000
204	A	433	HIS	0	0.045	0.009	37.578	0.083	0.083	0.000	0.000	0.000	0.000
205	A	434	LEU	0	0.005	0.006	33.764	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	435	ARG	1	0.823	0.885	36.966	7.673	7.673	0.000	0.000	0.000	0.000
207	A	436	GLN	0	-0.012	0.000	40.271	0.042	0.042	0.000	0.000	0.000	0.000
208	A	437	ARG	1	0.811	0.889	33.390	9.270	9.270	0.000	0.000	0.000	0.000
209	A	438	ILE	0	0.000	-0.021	35.568	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	439	SER	0	-0.108	-0.053	38.329	0.118	0.118	0.000	0.000	0.000	0.000
211	A	440	GLU	-1	-0.867	-0.931	38.722	-8.159	-8.159	0.000	0.000	0.000	0.000
212	A	441	LEU	0	-0.055	-0.030	34.301	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	442	GLY	0	-0.072	-0.030	38.742	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	443	ALA	-1	-0.967	-0.960	41.501	-7.217	-7.217	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:230:SER)