FMO DATABASE

FMODB ID: LVNR9

Calculation Name: 1XKT-A-Xray547

Preferred Name: Fatty acid synthase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XKT

Chain ID: A

ChEMBL ID: CHEMBL4158

UniProt ID: P49327

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3673116.190573
FMO2-HF: Nuclear repulsion	3567035.770333
FMO2-HF: Total energy	-106080.42024
FMO2-MP2: Total energy	-106387.664614

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:2217:VAL)

Summations of interaction energy for fragment #1(A:2217:VAL)

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.
-37.346	-34.171	1.601	-1.398	-3.377	-0.011

Interaction energy analysis for fragmet #1(A:2217:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.921

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	2219	LEU	0	0.051	0.052	2.203	1.271	3.423	1.590	-1.172	-2.570	-0.010
4	A	2220	ARG	1	0.863	0.921	3.303	47.089	47.946	0.012	-0.215	-0.653	-0.001
5	A	2221	SER	0	-0.010	-0.002	5.277	6.325	6.491	-0.001	-0.011	-0.154	0.000
6	A	2222	LEU	0	-0.015	0.007	6.707	4.741	4.741	0.000	0.000	0.000	0.000
7	A	2223	LEU	0	-0.031	-0.011	7.682	2.402	2.402	0.000	0.000	0.000	0.000
8	A	2224	VAL	0	0.012	0.006	10.395	-0.609	-0.609	0.000	0.000	0.000	0.000
9	A	2225	ASN	0	0.033	0.019	12.844	0.782	0.782	0.000	0.000	0.000	0.000
10	A	2226	PRO	0	0.003	0.001	14.640	0.805	0.805	0.000	0.000	0.000	0.000
11	A	2227	GLU	-1	-0.764	-0.870	17.884	-15.112	-15.112	0.000	0.000	0.000	0.000
12	A	2228	GLY	0	-0.040	-0.002	17.592	0.419	0.419	0.000	0.000	0.000	0.000
13	A	2229	PRO	0	-0.006	0.001	18.322	0.538	0.538	0.000	0.000	0.000	0.000
14	A	2230	THR	0	0.044	0.037	19.706	-0.482	-0.482	0.000	0.000	0.000	0.000
15	A	2231	LEU	0	0.029	0.029	21.040	-0.457	-0.457	0.000	0.000	0.000	0.000
16	A	2232	MET	0	-0.004	0.039	14.925	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	2233	ARG	1	0.917	0.964	20.692	12.660	12.660	0.000	0.000	0.000	0.000
18	A	2234	LEU	0	-0.041	-0.023	16.393	-0.692	-0.692	0.000	0.000	0.000	0.000
19	A	2235	ASN	0	-0.021	0.002	19.019	-0.327	-0.327	0.000	0.000	0.000	0.000
20	A	2236	SER	0	-0.027	-0.028	21.699	0.114	0.114	0.000	0.000	0.000	0.000
21	A	2237	VAL	0	0.010	0.007	24.366	0.393	0.393	0.000	0.000	0.000	0.000
22	A	2238	GLN	0	-0.014	-0.013	27.311	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	2239	SER	0	-0.034	-0.028	30.412	0.436	0.436	0.000	0.000	0.000	0.000
24	A	2240	SER	0	-0.019	-0.013	32.449	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	2241	GLU	-1	-0.827	-0.888	32.633	-9.613	-9.613	0.000	0.000	0.000	0.000
26	A	2242	ARG	0	0.037	0.039	32.668	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	2243	PRO	0	-0.007	-0.006	27.711	-0.159	-0.159	0.000	0.000	0.000	0.000
28	A	2244	LEU	0	-0.024	0.006	25.342	0.194	0.194	0.000	0.000	0.000	0.000
29	A	2245	PHE	0	0.000	-0.008	24.720	-0.631	-0.631	0.000	0.000	0.000	0.000
30	A	2246	LEU	0	-0.014	-0.004	20.499	0.156	0.156	0.000	0.000	0.000	0.000
31	A	2247	VAL	0	0.014	-0.005	20.867	-0.658	-0.658	0.000	0.000	0.000	0.000
32	A	2248	HIS	0	-0.009	0.006	17.080	0.467	0.467	0.000	0.000	0.000	0.000
33	A	2249	PRO	0	0.043	0.040	14.573	0.882	0.882	0.000	0.000	0.000	0.000
34	A	2250	ILE	0	0.028	0.023	15.459	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	2251	GLU	-1	-0.793	-0.887	11.455	-22.486	-22.486	0.000	0.000	0.000	0.000
36	A	2252	GLY	0	-0.041	-0.019	13.598	-0.265	-0.265	0.000	0.000	0.000	0.000
37	A	2253	SER	0	0.017	-0.012	10.949	1.294	1.294	0.000	0.000	0.000	0.000
38	A	2254	THR	0	0.009	-0.044	13.727	0.182	0.182	0.000	0.000	0.000	0.000
39	A	2255	THR	0	-0.015	-0.009	8.477	0.124	0.124	0.000	0.000	0.000	0.000
40	A	2256	VAL	0	0.021	0.009	11.900	0.108	0.108	0.000	0.000	0.000	0.000
41	A	2257	PHE	0	0.009	0.007	13.451	0.876	0.876	0.000	0.000	0.000	0.000
42	A	2258	HIS	0	-0.015	0.006	11.542	0.121	0.121	0.000	0.000	0.000	0.000
43	A	2259	SER	0	0.028	0.009	13.991	0.687	0.687	0.000	0.000	0.000	0.000
44	A	2260	LEU	0	0.031	0.025	16.067	0.902	0.902	0.000	0.000	0.000	0.000
45	A	2261	ALA	0	0.024	0.013	18.514	0.759	0.759	0.000	0.000	0.000	0.000
46	A	2262	SER	0	-0.097	-0.053	17.757	0.801	0.801	0.000	0.000	0.000	0.000
47	A	2263	ARG	1	0.855	0.923	18.737	15.355	15.355	0.000	0.000	0.000	0.000
48	A	2264	LEU	0	-0.003	-0.001	22.425	0.516	0.516	0.000	0.000	0.000	0.000
49	A	2265	SER	0	-0.040	-0.040	24.868	0.035	0.035	0.000	0.000	0.000	0.000
50	A	2266	ILE	0	0.052	0.040	27.265	0.227	0.227	0.000	0.000	0.000	0.000
51	A	2267	PRO	0	0.011	0.005	26.320	-0.604	-0.604	0.000	0.000	0.000	0.000
52	A	2268	THR	0	-0.008	-0.018	22.342	-0.155	-0.155	0.000	0.000	0.000	0.000
53	A	2269	TYR	0	0.043	0.005	22.095	-0.366	-0.366	0.000	0.000	0.000	0.000
54	A	2270	GLY	0	0.001	0.002	19.016	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	2271	LEU	0	-0.001	-0.002	20.087	0.272	0.272	0.000	0.000	0.000	0.000
56	A	2272	GLN	0	-0.051	-0.053	15.296	-1.832	-1.832	0.000	0.000	0.000	0.000
57	A	2273	CYS	0	-0.034	-0.007	17.953	0.781	0.781	0.000	0.000	0.000	0.000
58	A	2274	THR	0	-0.004	-0.004	17.533	-0.558	-0.558	0.000	0.000	0.000	0.000
59	A	2275	ARG	1	0.802	0.858	19.639	15.243	15.243	0.000	0.000	0.000	0.000
60	A	2276	ALA	0	-0.025	-0.003	22.272	0.520	0.520	0.000	0.000	0.000	0.000
61	A	2277	ALA	0	0.000	0.012	23.288	0.510	0.510	0.000	0.000	0.000	0.000
62	A	2278	PRO	0	-0.024	0.003	25.160	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	2279	LEU	0	0.025	-0.019	21.648	-0.149	-0.149	0.000	0.000	0.000	0.000
64	A	2280	ASP	-1	-0.884	-0.901	26.359	-10.278	-10.278	0.000	0.000	0.000	0.000
65	A	2281	SER	0	-0.026	-0.037	29.194	0.245	0.245	0.000	0.000	0.000	0.000
66	A	2282	ILE	0	0.055	0.022	25.535	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	2283	HIS	0	0.030	0.012	28.617	0.106	0.106	0.000	0.000	0.000	0.000
68	A	2284	SER	0	-0.009	-0.021	30.338	0.171	0.171	0.000	0.000	0.000	0.000
69	A	2285	LEU	0	-0.013	0.010	23.564	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	2286	ALA	0	0.020	-0.001	27.824	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	2287	ALA	0	0.021	0.017	29.514	0.037	0.037	0.000	0.000	0.000	0.000
72	A	2288	TYR	0	0.037	-0.002	24.755	0.136	0.136	0.000	0.000	0.000	0.000
73	A	2289	TYR	0	0.010	-0.038	21.642	-0.245	-0.245	0.000	0.000	0.000	0.000
74	A	2290	ILE	0	-0.002	0.007	27.747	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	2291	ASP	-1	-0.915	-0.953	31.152	-9.369	-9.369	0.000	0.000	0.000	0.000
76	A	2292	CYS	0	-0.086	-0.049	26.493	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	2293	ILE	0	-0.029	-0.014	27.559	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	2294	ARG	1	0.902	0.948	29.472	8.982	8.982	0.000	0.000	0.000	0.000
79	A	2295	GLN	0	-0.063	-0.023	29.107	0.004	0.004	0.000	0.000	0.000	0.000
80	A	2296	VAL	0	-0.071	-0.026	27.173	0.051	0.051	0.000	0.000	0.000	0.000
81	A	2297	GLN	0	-0.034	-0.036	30.637	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	2298	PRO	0	0.022	0.033	33.463	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	2299	GLU	-1	-0.898	-0.958	36.492	-8.142	-8.142	0.000	0.000	0.000	0.000
84	A	2300	GLY	0	0.024	0.013	36.657	-0.228	-0.228	0.000	0.000	0.000	0.000
85	A	2301	PRO	0	-0.033	-0.008	37.125	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	2302	TYR	0	0.006	-0.012	32.006	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	2303	ARG	1	0.832	0.911	30.366	9.804	9.804	0.000	0.000	0.000	0.000
88	A	2304	VAL	0	0.009	-0.003	26.830	-0.348	-0.348	0.000	0.000	0.000	0.000
89	A	2305	ALA	0	0.029	0.012	24.446	0.266	0.266	0.000	0.000	0.000	0.000
90	A	2306	GLY	0	0.010	0.017	22.955	-0.413	-0.413	0.000	0.000	0.000	0.000
91	A	2307	TYR	0	-0.038	-0.053	15.481	-0.139	-0.139	0.000	0.000	0.000	0.000
92	A	2308	SER	0	-0.007	-0.003	18.751	-0.815	-0.815	0.000	0.000	0.000	0.000
93	A	2309	TYR	0	0.039	0.003	19.477	0.370	0.370	0.000	0.000	0.000	0.000
94	A	2310	GLY	0	0.049	0.023	20.646	0.560	0.560	0.000	0.000	0.000	0.000
95	A	2311	ALA	0	-0.057	-0.022	22.228	0.537	0.537	0.000	0.000	0.000	0.000
96	A	2312	CYS	0	0.029	0.034	24.955	0.655	0.655	0.000	0.000	0.000	0.000
97	A	2313	VAL	0	-0.001	-0.005	23.727	0.455	0.455	0.000	0.000	0.000	0.000
98	A	2314	ALA	0	0.009	-0.003	26.118	0.379	0.379	0.000	0.000	0.000	0.000
99	A	2315	PHE	0	0.011	0.000	27.824	0.397	0.397	0.000	0.000	0.000	0.000
100	A	2316	GLU	-1	-0.762	-0.852	30.023	-9.079	-9.079	0.000	0.000	0.000	0.000
101	A	2317	MET	0	-0.053	-0.011	26.064	0.249	0.249	0.000	0.000	0.000	0.000
102	A	2318	CYS	0	-0.003	0.007	31.380	0.306	0.306	0.000	0.000	0.000	0.000
103	A	2319	SER	0	-0.029	-0.003	33.997	0.459	0.459	0.000	0.000	0.000	0.000
104	A	2320	GLN	0	-0.072	-0.066	33.320	0.322	0.322	0.000	0.000	0.000	0.000
105	A	2321	LEU	0	-0.018	-0.002	33.282	0.274	0.274	0.000	0.000	0.000	0.000
106	A	2322	GLN	0	-0.063	-0.036	37.207	0.279	0.279	0.000	0.000	0.000	0.000
107	A	2323	ALA	0	0.017	0.029	39.576	0.268	0.268	0.000	0.000	0.000	0.000
108	A	2324	GLN	0	-0.022	-0.022	37.710	0.328	0.328	0.000	0.000	0.000	0.000
109	A	2325	GLN	0	-0.069	-0.047	40.852	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	2326	SER	0	0.011	0.013	38.974	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	2327	PRO	0	-0.026	0.011	38.021	0.082	0.082	0.000	0.000	0.000	0.000
112	A	2328	ALA	0	0.014	-0.002	40.626	0.179	0.179	0.000	0.000	0.000	0.000
113	A	2329	PRO	0	0.037	0.014	41.435	-0.163	-0.163	0.000	0.000	0.000	0.000
114	A	2330	THR	0	-0.011	0.008	40.373	-0.234	-0.234	0.000	0.000	0.000	0.000
115	A	2331	HIS	0	0.003	-0.001	39.149	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	2332	ASN	0	0.007	-0.003	35.424	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	2333	SER	0	-0.031	-0.014	33.333	0.072	0.072	0.000	0.000	0.000	0.000
118	A	2334	LEU	0	0.023	0.017	29.241	-0.326	-0.326	0.000	0.000	0.000	0.000
119	A	2335	PHE	0	-0.032	-0.030	27.049	0.154	0.154	0.000	0.000	0.000	0.000
120	A	2336	LEU	0	0.004	0.002	26.043	-0.325	-0.325	0.000	0.000	0.000	0.000
121	A	2337	PHE	0	-0.008	-0.008	21.596	0.129	0.129	0.000	0.000	0.000	0.000
122	A	2338	ASP	-1	-0.691	-0.827	21.261	-14.038	-14.038	0.000	0.000	0.000	0.000
123	A	2339	GLY	0	0.042	0.009	22.260	-0.636	-0.636	0.000	0.000	0.000	0.000
124	A	2340	SER	0	-0.053	-0.037	24.323	0.346	0.346	0.000	0.000	0.000	0.000
125	A	2341	PRO	0	-0.024	-0.034	26.900	-0.286	-0.286	0.000	0.000	0.000	0.000
126	A	2342	THR	0	-0.040	-0.011	29.102	0.252	0.252	0.000	0.000	0.000	0.000
127	A	2343	TYR	-1	-0.936	-0.932	22.515	-13.385	-13.385	0.000	0.000	0.000	0.000
128	A	2357	PRO	1	0.856	0.899	33.400	9.061	9.061	0.000	0.000	0.000	0.000
129	A	2358	GLY	0	0.078	0.047	34.298	0.227	0.227	0.000	0.000	0.000	0.000
130	A	2359	CYS	0	0.021	0.019	31.205	0.138	0.138	0.000	0.000	0.000	0.000
131	A	2360	GLU	-1	-0.871	-0.933	29.185	-9.774	-9.774	0.000	0.000	0.000	0.000
132	A	2361	ALA	0	0.039	0.024	27.651	-0.393	-0.393	0.000	0.000	0.000	0.000
133	A	2362	GLU	-1	-0.930	-0.940	26.856	-10.496	-10.496	0.000	0.000	0.000	0.000
134	A	2363	ALA	0	0.035	0.008	25.509	-0.474	-0.474	0.000	0.000	0.000	0.000
135	A	2364	GLU	-1	-0.852	-0.943	23.403	-11.950	-11.950	0.000	0.000	0.000	0.000
136	A	2365	THR	0	-0.013	-0.023	21.916	-0.732	-0.732	0.000	0.000	0.000	0.000
137	A	2366	GLU	-1	-0.790	-0.880	21.169	-13.588	-13.588	0.000	0.000	0.000	0.000
138	A	2367	ALA	0	-0.019	0.000	19.657	-0.735	-0.735	0.000	0.000	0.000	0.000
139	A	2368	ILE	0	-0.015	-0.022	17.255	-1.113	-1.113	0.000	0.000	0.000	0.000
140	A	2369	CYS	0	-0.043	-0.009	16.465	-1.153	-1.153	0.000	0.000	0.000	0.000
141	A	2370	PHE	0	0.039	0.018	14.638	-0.987	-0.987	0.000	0.000	0.000	0.000
142	A	2371	PHE	0	0.019	0.014	11.583	-1.537	-1.537	0.000	0.000	0.000	0.000
143	A	2372	VAL	0	0.013	-0.005	11.793	-1.945	-1.945	0.000	0.000	0.000	0.000
144	A	2373	GLN	0	0.010	0.006	11.487	-0.661	-0.661	0.000	0.000	0.000	0.000
145	A	2374	GLN	0	-0.053	-0.012	9.402	-1.585	-1.585	0.000	0.000	0.000	0.000
146	A	2375	PHE	0	-0.038	-0.031	6.458	-4.997	-4.997	0.000	0.000	0.000	0.000
147	A	2376	THR	0	-0.099	-0.059	7.265	-1.872	-1.872	0.000	0.000	0.000	0.000
148	A	2377	ASP	-1	-0.874	-0.940	9.707	-19.560	-19.560	0.000	0.000	0.000	0.000
149	A	2378	MET	0	-0.091	-0.032	11.781	1.416	1.416	0.000	0.000	0.000	0.000
150	A	2379	GLU	-1	-0.864	-0.941	14.900	-14.494	-14.494	0.000	0.000	0.000	0.000
151	A	2380	HIS	1	0.896	0.934	17.990	13.697	13.697	0.000	0.000	0.000	0.000
152	A	2381	ASN	0	0.013	-0.007	19.644	0.035	0.035	0.000	0.000	0.000	0.000
153	A	2382	ARG	1	0.963	0.983	17.224	15.270	15.270	0.000	0.000	0.000	0.000
154	A	2383	VAL	0	-0.016	-0.002	16.486	0.063	0.063	0.000	0.000	0.000	0.000
155	A	2384	LEU	0	0.008	-0.001	19.681	0.171	0.171	0.000	0.000	0.000	0.000
156	A	2385	GLU	-1	-0.897	-0.954	22.779	-10.380	-10.380	0.000	0.000	0.000	0.000
157	A	2386	ALA	0	-0.083	-0.031	21.104	0.265	0.265	0.000	0.000	0.000	0.000
158	A	2387	LEU	0	-0.018	-0.019	18.680	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	2388	LEU	0	0.035	0.023	23.291	0.249	0.249	0.000	0.000	0.000	0.000
160	A	2389	PRO	0	-0.028	-0.013	26.353	0.312	0.312	0.000	0.000	0.000	0.000
161	A	2390	LEU	0	-0.055	-0.005	23.301	0.220	0.220	0.000	0.000	0.000	0.000
162	A	2391	LYS	1	0.929	0.963	27.584	10.078	10.078	0.000	0.000	0.000	0.000
163	A	2392	GLY	0	0.011	-0.005	27.642	0.348	0.348	0.000	0.000	0.000	0.000
164	A	2393	LEU	0	0.029	0.032	21.696	-0.379	-0.379	0.000	0.000	0.000	0.000
165	A	2394	GLU	-1	-0.810	-0.914	22.805	-13.683	-13.683	0.000	0.000	0.000	0.000
166	A	2395	GLU	-1	-0.902	-0.957	22.949	-11.531	-11.531	0.000	0.000	0.000	0.000
167	A	2396	ARG	1	0.810	0.907	21.460	11.130	11.130	0.000	0.000	0.000	0.000
168	A	2397	VAL	0	0.008	0.011	18.095	-0.824	-0.824	0.000	0.000	0.000	0.000
169	A	2398	ALA	0	-0.018	-0.005	18.033	-0.971	-0.971	0.000	0.000	0.000	0.000
170	A	2399	ALA	0	0.030	0.013	18.745	-0.697	-0.697	0.000	0.000	0.000	0.000
171	A	2400	ALA	0	0.023	0.007	15.524	-0.610	-0.610	0.000	0.000	0.000	0.000
172	A	2401	VAL	0	-0.007	-0.002	14.052	-1.458	-1.458	0.000	0.000	0.000	0.000
173	A	2402	ASP	-1	-0.856	-0.921	14.047	-17.325	-17.325	0.000	0.000	0.000	0.000
174	A	2403	LEU	0	-0.056	-0.026	14.971	-0.498	-0.498	0.000	0.000	0.000	0.000
175	A	2404	ILE	0	0.019	0.015	8.934	-1.221	-1.221	0.000	0.000	0.000	0.000
176	A	2405	ILE	0	-0.021	-0.009	10.115	-1.911	-1.911	0.000	0.000	0.000	0.000
177	A	2406	LYS	1	0.884	0.937	11.808	15.439	15.439	0.000	0.000	0.000	0.000
178	A	2407	SER	0	-0.003	0.021	9.117	0.669	0.669	0.000	0.000	0.000	0.000
179	A	2408	HIS	1	0.747	0.855	5.820	32.717	32.717	0.000	0.000	0.000	0.000
180	A	2409	GLN	0	0.092	0.032	8.137	-0.864	-0.864	0.000	0.000	0.000	0.000
181	A	2410	GLY	0	-0.007	0.016	8.645	1.271	1.271	0.000	0.000	0.000	0.000
182	A	2411	LEU	0	-0.069	-0.030	4.986	-3.338	-3.338	0.000	0.000	0.000	0.000
183	A	2412	ASP	-1	-0.771	-0.890	8.478	-18.985	-18.985	0.000	0.000	0.000	0.000
184	A	2413	ARG	1	0.879	0.910	11.615	17.486	17.486	0.000	0.000	0.000	0.000
185	A	2414	GLN	0	-0.002	0.006	14.552	1.066	1.066	0.000	0.000	0.000	0.000
186	A	2415	GLU	-1	-0.860	-0.931	9.789	-29.792	-29.792	0.000	0.000	0.000	0.000
187	A	2416	LEU	0	-0.004	-0.009	9.149	0.282	0.282	0.000	0.000	0.000	0.000
188	A	2417	SER	0	-0.013	0.005	12.847	0.918	0.918	0.000	0.000	0.000	0.000
189	A	2418	PHE	0	0.006	0.001	16.308	0.875	0.875	0.000	0.000	0.000	0.000
190	A	2419	ALA	0	0.004	0.017	12.624	0.635	0.635	0.000	0.000	0.000	0.000
191	A	2420	ALA	0	0.016	0.009	14.618	0.729	0.729	0.000	0.000	0.000	0.000
192	A	2421	ARG	1	0.904	0.939	15.750	14.093	14.093	0.000	0.000	0.000	0.000
193	A	2422	SER	0	-0.054	-0.045	17.195	0.622	0.622	0.000	0.000	0.000	0.000
194	A	2423	PHE	0	0.006	0.006	15.609	0.465	0.465	0.000	0.000	0.000	0.000
195	A	2424	TYR	0	0.061	0.026	17.849	0.644	0.644	0.000	0.000	0.000	0.000
196	A	2425	TYR	0	-0.022	-0.017	21.115	0.494	0.494	0.000	0.000	0.000	0.000
197	A	2426	LYS	1	0.875	0.953	16.382	18.633	18.633	0.000	0.000	0.000	0.000
198	A	2427	LEU	0	0.066	0.032	19.632	0.391	0.391	0.000	0.000	0.000	0.000
199	A	2428	ARG	1	0.906	0.971	22.561	11.007	11.007	0.000	0.000	0.000	0.000
200	A	2429	ALA	0	-0.039	-0.022	25.237	0.472	0.472	0.000	0.000	0.000	0.000
201	A	2430	ALA	0	0.011	-0.001	24.453	0.370	0.370	0.000	0.000	0.000	0.000
202	A	2431	GLU	-1	-0.918	-0.960	25.240	-11.263	-11.263	0.000	0.000	0.000	0.000
203	A	2432	GLN	0	-0.096	-0.037	27.858	0.454	0.454	0.000	0.000	0.000	0.000
204	A	2433	TYR	0	-0.069	-0.076	29.432	0.260	0.260	0.000	0.000	0.000	0.000
205	A	2434	THR	0	0.018	0.005	31.305	0.059	0.059	0.000	0.000	0.000	0.000
206	A	2435	PRO	0	-0.012	0.001	33.190	0.149	0.149	0.000	0.000	0.000	0.000
207	A	2436	LYS	1	0.883	0.944	35.667	8.832	8.832	0.000	0.000	0.000	0.000
208	A	2437	ALA	0	-0.015	-0.002	38.848	0.259	0.259	0.000	0.000	0.000	0.000
209	A	2438	LYS	1	0.851	0.942	38.866	7.521	7.521	0.000	0.000	0.000	0.000
210	A	2439	TYR	0	0.011	0.012	35.538	0.068	0.068	0.000	0.000	0.000	0.000
211	A	2440	TYR	0	0.022	-0.016	38.991	0.053	0.053	0.000	0.000	0.000	0.000
212	A	2441	GLY	0	-0.014	0.002	38.238	0.128	0.128	0.000	0.000	0.000	0.000
213	A	2442	ASN	0	-0.076	-0.043	37.331	0.141	0.141	0.000	0.000	0.000	0.000
214	A	2443	VAL	0	0.046	0.024	32.796	-0.190	-0.190	0.000	0.000	0.000	0.000
215	A	2444	MET	0	-0.050	-0.009	30.355	0.095	0.095	0.000	0.000	0.000	0.000
216	A	2445	LEU	0	0.029	0.031	27.115	-0.401	-0.401	0.000	0.000	0.000	0.000
217	A	2446	LEU	0	-0.051	-0.034	25.386	0.243	0.243	0.000	0.000	0.000	0.000
218	A	2447	ARG	1	0.907	0.955	24.707	10.073	10.073	0.000	0.000	0.000	0.000
219	A	2448	ALA	0	0.016	0.001	21.858	0.013	0.013	0.000	0.000	0.000	0.000
220	A	2449	LYS	1	0.794	0.877	23.364	11.958	11.958	0.000	0.000	0.000	0.000
221	A	2450	THR	0	0.010	-0.019	24.346	-0.208	-0.208	0.000	0.000	0.000	0.000
222	A	2451	GLY	0	0.004	0.011	21.100	0.059	0.059	0.000	0.000	0.000	0.000
223	A	2452	GLY	0	0.022	-0.001	21.423	-0.467	-0.467	0.000	0.000	0.000	0.000
224	A	2453	ALA	0	-0.004	0.005	22.649	0.215	0.215	0.000	0.000	0.000	0.000
225	A	2454	TYR	0	-0.068	-0.043	22.811	0.328	0.328	0.000	0.000	0.000	0.000
226	A	2455	GLY	0	0.017	0.011	24.232	0.023	0.023	0.000	0.000	0.000	0.000
227	A	2456	GLU	-1	-0.824	-0.892	25.220	-10.525	-10.525	0.000	0.000	0.000	0.000
228	A	2457	ASP	-1	-0.779	-0.888	28.359	-10.020	-10.020	0.000	0.000	0.000	0.000
229	A	2458	LEU	0	-0.037	-0.022	30.654	0.376	0.376	0.000	0.000	0.000	0.000
230	A	2459	GLY	0	0.002	-0.007	31.916	-0.188	-0.188	0.000	0.000	0.000	0.000
231	A	2460	ALA	0	-0.092	-0.070	31.591	0.271	0.271	0.000	0.000	0.000	0.000
232	A	2461	ASP	-1	-0.798	-0.878	32.631	-8.852	-8.852	0.000	0.000	0.000	0.000
233	A	2462	TYR	0	-0.035	-0.042	24.642	-0.093	-0.093	0.000	0.000	0.000	0.000
234	A	2463	ASN	0	0.027	0.025	30.662	0.183	0.183	0.000	0.000	0.000	0.000
235	A	2464	LEU	0	0.026	0.020	30.735	0.111	0.111	0.000	0.000	0.000	0.000
236	A	2465	SER	0	-0.046	-0.058	34.285	0.247	0.247	0.000	0.000	0.000	0.000
237	A	2466	GLN	0	-0.046	-0.001	36.376	0.421	0.421	0.000	0.000	0.000	0.000
238	A	2467	VAL	0	-0.034	-0.032	33.798	0.172	0.172	0.000	0.000	0.000	0.000
239	A	2468	CYS	0	-0.071	-0.027	35.683	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	2469	ASP	-1	-0.809	-0.895	38.442	-7.351	-7.351	0.000	0.000	0.000	0.000
241	A	2470	GLY	0	-0.035	-0.008	40.725	0.166	0.166	0.000	0.000	0.000	0.000
242	A	2471	LYS	1	0.894	0.941	39.318	7.587	7.587	0.000	0.000	0.000	0.000
243	A	2472	VAL	0	0.074	0.046	34.628	-0.223	-0.223	0.000	0.000	0.000	0.000
244	A	2473	SER	0	-0.064	-0.025	34.696	0.127	0.127	0.000	0.000	0.000	0.000
245	A	2474	VAL	0	0.016	0.008	31.127	-0.314	-0.314	0.000	0.000	0.000	0.000
246	A	2475	HIS	1	0.881	0.938	29.269	10.183	10.183	0.000	0.000	0.000	0.000
247	A	2476	VAL	0	0.016	0.010	27.816	-0.276	-0.276	0.000	0.000	0.000	0.000
248	A	2477	ILE	0	0.003	0.027	22.811	0.272	0.272	0.000	0.000	0.000	0.000
249	A	2478	GLU	-1	-0.829	-0.911	23.129	-12.031	-12.031	0.000	0.000	0.000	0.000
250	A	2479	GLY	0	0.021	0.006	19.794	-0.690	-0.690	0.000	0.000	0.000	0.000
251	A	2480	ASP	-1	-0.822	-0.884	16.596	-17.014	-17.014	0.000	0.000	0.000	0.000
252	A	2481	HIS	1	0.863	0.914	16.910	15.682	15.682	0.000	0.000	0.000	0.000
253	A	2482	ARG	1	0.818	0.891	12.313	22.287	22.287	0.000	0.000	0.000	0.000
254	A	2483	THR	0	0.057	0.028	14.245	-0.433	-0.433	0.000	0.000	0.000	0.000
255	A	2484	LEU	0	-0.024	0.015	15.906	-0.260	-0.260	0.000	0.000	0.000	0.000
256	A	2485	LEU	0	0.001	-0.008	16.628	0.813	0.813	0.000	0.000	0.000	0.000
257	A	2486	GLU	-1	-0.979	-0.996	10.157	-27.706	-27.706	0.000	0.000	0.000	0.000
258	A	2487	GLY	0	0.019	-0.008	14.842	-0.540	-0.540	0.000	0.000	0.000	0.000
259	A	2488	SER	0	-0.007	-0.008	17.474	0.241	0.241	0.000	0.000	0.000	0.000
260	A	2489	GLY	0	0.001	0.012	20.981	0.562	0.562	0.000	0.000	0.000	0.000
261	A	2490	LEU	0	0.034	0.020	18.244	0.478	0.478	0.000	0.000	0.000	0.000
262	A	2491	GLU	-1	-0.818	-0.897	21.337	-13.242	-13.242	0.000	0.000	0.000	0.000
263	A	2492	SER	0	-0.038	-0.024	24.251	0.602	0.602	0.000	0.000	0.000	0.000
264	A	2493	ILE	0	0.002	-0.005	21.315	0.444	0.444	0.000	0.000	0.000	0.000
265	A	2494	ILE	0	0.013	0.002	21.589	0.346	0.346	0.000	0.000	0.000	0.000
266	A	2495	SER	0	-0.019	-0.013	25.602	0.481	0.481	0.000	0.000	0.000	0.000
267	A	2496	ILE	0	-0.042	-0.002	27.930	0.446	0.446	0.000	0.000	0.000	0.000
268	A	2497	ILE	0	-0.003	0.005	24.751	0.268	0.268	0.000	0.000	0.000	0.000
269	A	2498	HIS	0	0.006	0.022	26.483	0.201	0.201	0.000	0.000	0.000	0.000
270	A	2499	SER	0	-0.063	-0.040	30.784	0.314	0.314	0.000	0.000	0.000	0.000
271	A	2500	SER	0	-0.073	-0.044	32.135	0.343	0.343	0.000	0.000	0.000	0.000
272	A	2501	LEU	0	-0.121	-0.073	29.526	0.226	0.226	0.000	0.000	0.000	0.000
273	A	2502	ALA	-1	-0.882	-0.926	33.481	-9.024	-9.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2217:VAL)