FMO DATABASE

FMODB ID: R46Z8

Calculation Name: 1DCQ-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DCQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIG6

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3781650.135144
FMO2-HF: Nuclear repulsion	3671708.607393
FMO2-HF: Total energy	-109941.527751
FMO2-MP2: Total energy	-110253.752539

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:247:LEU)

Summations of interaction energy for fragment #1(A:247:LEU)

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.
-160.034	-150.153	2.26	-4.515	-7.627	-0.044

Interaction energy analysis for fragmet #1(A:247:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.943

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	249	LYS	1	0.965	0.984	3.516	36.773	37.971	0.014	-0.340	-0.872	0.001
4	A	250	GLU	-1	-0.931	-0.948	2.280	-79.199	-73.416	1.173	-3.271	-3.684	-0.040
5	A	251	ILE	0	0.043	0.021	2.487	8.131	9.315	0.781	-0.493	-1.473	-0.002
65	A	311	THR	0	-0.018	-0.048	2.678	0.208	0.943	0.277	-0.203	-0.810	-0.002
268	A	514	HIS	0	0.021	0.047	4.407	-3.720	-3.510	-0.001	-0.011	-0.198	0.000
273	A	519	TRP	0	-0.011	-0.025	3.835	-1.113	-0.512	0.016	-0.167	-0.450	-0.001
275	A	521	LEU	0	-0.041	-0.015	3.944	0.104	0.274	0.000	-0.030	-0.140	0.000
6	A	252	ILE	0	-0.002	0.009	5.824	5.368	5.368	0.000	0.000	0.000	0.000
7	A	253	SER	0	-0.025	-0.046	7.082	5.423	5.423	0.000	0.000	0.000	0.000
8	A	254	GLU	-1	-0.847	-0.903	7.906	-25.852	-25.852	0.000	0.000	0.000	0.000
9	A	255	VAL	0	-0.003	-0.006	9.652	2.833	2.833	0.000	0.000	0.000	0.000
10	A	256	GLN	0	0.009	-0.016	11.503	0.143	0.143	0.000	0.000	0.000	0.000
11	A	257	ARG	1	0.895	0.958	8.221	30.732	30.732	0.000	0.000	0.000	0.000
12	A	258	MET	0	-0.051	0.010	12.874	0.880	0.880	0.000	0.000	0.000	0.000
13	A	259	THR	0	0.018	0.000	16.048	0.521	0.521	0.000	0.000	0.000	0.000
14	A	260	GLY	0	0.041	0.019	19.811	0.191	0.191	0.000	0.000	0.000	0.000
15	A	261	ASN	0	-0.069	-0.039	15.204	1.377	1.377	0.000	0.000	0.000	0.000
16	A	262	ASP	-1	-0.838	-0.915	18.536	-15.127	-15.127	0.000	0.000	0.000	0.000
17	A	263	VAL	0	-0.027	-0.012	20.091	0.584	0.584	0.000	0.000	0.000	0.000
18	A	264	CYS	0	-0.067	0.003	22.876	-0.281	-0.281	0.000	0.000	0.000	0.000
19	A	265	CYS	0	-0.027	0.010	22.530	0.757	0.757	0.000	0.000	0.000	0.000
20	A	266	ASP	-1	-0.691	-0.831	24.419	-11.598	-11.598	0.000	0.000	0.000	0.000
21	A	267	CYS	0	-0.076	-0.036	27.585	0.304	0.304	0.000	0.000	0.000	0.000
22	A	268	GLY	0	0.032	0.015	27.080	0.294	0.294	0.000	0.000	0.000	0.000
23	A	269	ALA	0	-0.022	-0.019	26.282	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	270	PRO	0	0.019	0.010	23.614	-0.335	-0.335	0.000	0.000	0.000	0.000
25	A	271	ASP	-1	-0.920	-0.948	19.523	-15.227	-15.227	0.000	0.000	0.000	0.000
26	A	272	PRO	0	-0.067	-0.013	19.225	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	273	THR	0	0.033	0.003	16.917	-0.692	-0.692	0.000	0.000	0.000	0.000
28	A	274	TRP	0	-0.046	-0.028	16.627	-0.988	-0.988	0.000	0.000	0.000	0.000
29	A	275	LEU	0	0.017	0.020	12.408	0.236	0.236	0.000	0.000	0.000	0.000
30	A	276	SER	0	0.046	0.002	16.425	0.138	0.138	0.000	0.000	0.000	0.000
31	A	277	THR	0	-0.030	-0.047	13.900	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	278	ASN	0	-0.016	-0.031	15.762	-0.851	-0.851	0.000	0.000	0.000	0.000
33	A	279	LEU	0	-0.008	0.008	18.484	0.398	0.398	0.000	0.000	0.000	0.000
34	A	280	GLY	0	0.002	0.008	15.726	0.079	0.079	0.000	0.000	0.000	0.000
35	A	281	ILE	0	-0.012	0.003	16.673	-0.379	-0.379	0.000	0.000	0.000	0.000
36	A	282	LEU	0	-0.019	-0.012	14.953	-0.496	-0.496	0.000	0.000	0.000	0.000
37	A	283	THR	0	0.042	-0.014	18.999	0.780	0.780	0.000	0.000	0.000	0.000
38	A	284	CYS	0	0.015	0.012	21.156	-0.535	-0.535	0.000	0.000	0.000	0.000
39	A	285	ILE	0	0.031	0.003	23.606	0.032	0.032	0.000	0.000	0.000	0.000
40	A	286	GLU	-1	-0.842	-0.917	24.467	-10.435	-10.435	0.000	0.000	0.000	0.000
41	A	287	CYS	0	0.008	-0.008	25.751	0.326	0.326	0.000	0.000	0.000	0.000
42	A	288	SER	0	-0.010	0.012	21.501	0.110	0.110	0.000	0.000	0.000	0.000
43	A	289	GLY	0	0.013	0.006	24.064	0.016	0.016	0.000	0.000	0.000	0.000
44	A	290	ILE	0	0.021	0.016	27.113	0.090	0.090	0.000	0.000	0.000	0.000
45	A	291	HIS	0	0.003	-0.005	23.770	0.048	0.048	0.000	0.000	0.000	0.000
46	A	292	ARG	1	0.836	0.928	19.809	13.921	13.921	0.000	0.000	0.000	0.000
47	A	293	GLU	-1	-0.907	-0.963	25.938	-9.340	-9.340	0.000	0.000	0.000	0.000
48	A	294	LEU	0	-0.047	-0.012	26.629	0.297	0.297	0.000	0.000	0.000	0.000
49	A	295	GLY	0	0.033	0.030	26.766	0.180	0.180	0.000	0.000	0.000	0.000
50	A	296	VAL	0	0.002	-0.013	22.465	-0.146	-0.146	0.000	0.000	0.000	0.000
51	A	297	HIS	0	-0.033	-0.001	23.742	-0.279	-0.279	0.000	0.000	0.000	0.000
52	A	298	TYR	0	0.026	0.018	26.016	0.060	0.060	0.000	0.000	0.000	0.000
53	A	299	SER	0	0.008	0.002	22.420	-0.633	-0.633	0.000	0.000	0.000	0.000
54	A	300	ARG	1	0.863	0.944	18.730	14.059	14.059	0.000	0.000	0.000	0.000
55	A	301	MET	0	-0.036	0.016	18.125	-0.783	-0.783	0.000	0.000	0.000	0.000
56	A	302	GLN	0	0.010	0.008	14.355	0.331	0.331	0.000	0.000	0.000	0.000
57	A	303	SER	0	-0.025	-0.025	16.146	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	304	LEU	0	0.021	0.002	11.086	-1.279	-1.279	0.000	0.000	0.000	0.000
59	A	305	THR	0	-0.023	-0.032	11.698	-2.256	-2.256	0.000	0.000	0.000	0.000
60	A	306	LEU	0	-0.098	-0.041	13.390	0.344	0.344	0.000	0.000	0.000	0.000
61	A	307	ASP	-1	-0.815	-0.881	14.220	-17.419	-17.419	0.000	0.000	0.000	0.000
62	A	308	VAL	0	-0.086	-0.045	10.678	-1.989	-1.989	0.000	0.000	0.000	0.000
63	A	309	LEU	0	0.037	0.018	8.344	0.949	0.949	0.000	0.000	0.000	0.000
64	A	310	GLY	0	-0.002	-0.006	7.316	-3.215	-3.215	0.000	0.000	0.000	0.000
66	A	312	SER	0	-0.036	-0.030	5.974	1.574	1.574	0.000	0.000	0.000	0.000
67	A	313	GLU	-1	-0.840	-0.929	9.361	-20.560	-20.560	0.000	0.000	0.000	0.000
68	A	314	LEU	0	-0.026	-0.024	5.817	0.456	0.456	0.000	0.000	0.000	0.000
69	A	315	LEU	0	-0.040	0.004	8.866	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	316	LEU	0	-0.005	0.014	10.562	0.535	0.535	0.000	0.000	0.000	0.000
71	A	317	ALA	0	0.008	0.003	11.293	0.609	0.609	0.000	0.000	0.000	0.000
72	A	318	LYS	1	0.807	0.886	8.392	29.554	29.554	0.000	0.000	0.000	0.000
73	A	319	ASN	0	-0.080	-0.059	11.293	0.926	0.926	0.000	0.000	0.000	0.000
74	A	320	ILE	0	-0.037	0.006	14.445	1.048	1.048	0.000	0.000	0.000	0.000
75	A	321	GLY	0	0.054	0.031	16.979	0.218	0.218	0.000	0.000	0.000	0.000
76	A	322	ASN	0	0.004	-0.029	17.881	0.562	0.562	0.000	0.000	0.000	0.000
77	A	323	ALA	0	0.006	0.010	21.141	0.678	0.678	0.000	0.000	0.000	0.000
78	A	324	GLY	0	0.082	0.038	21.453	0.563	0.563	0.000	0.000	0.000	0.000
79	A	325	PHE	0	0.035	0.007	21.480	0.503	0.503	0.000	0.000	0.000	0.000
80	A	326	ASN	0	0.033	0.005	23.290	0.615	0.615	0.000	0.000	0.000	0.000
81	A	327	GLU	-1	-0.939	-0.950	25.876	-11.135	-11.135	0.000	0.000	0.000	0.000
82	A	328	ILE	0	-0.033	-0.016	24.851	0.512	0.512	0.000	0.000	0.000	0.000
83	A	329	MET	0	-0.038	-0.032	26.102	0.562	0.562	0.000	0.000	0.000	0.000
84	A	330	GLU	-1	-0.759	-0.834	28.856	-10.742	-10.742	0.000	0.000	0.000	0.000
85	A	331	CYS	0	-0.051	-0.013	31.037	0.240	0.240	0.000	0.000	0.000	0.000
86	A	332	CYS	0	-0.071	-0.023	32.783	0.275	0.275	0.000	0.000	0.000	0.000
87	A	333	LEU	0	0.007	0.009	32.865	0.163	0.163	0.000	0.000	0.000	0.000
88	A	334	PRO	0	-0.037	-0.016	35.912	0.112	0.112	0.000	0.000	0.000	0.000
89	A	335	SER	0	-0.024	-0.005	38.835	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	336	GLU	-1	-0.977	-0.993	41.157	-6.840	-6.840	0.000	0.000	0.000	0.000
91	A	337	ASP	-1	-0.898	-0.949	42.107	-7.444	-7.444	0.000	0.000	0.000	0.000
92	A	338	PRO	0	-0.032	-0.019	38.983	-0.203	-0.203	0.000	0.000	0.000	0.000
93	A	339	VAL	0	-0.003	-0.003	36.881	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	340	LYS	1	0.790	0.884	27.997	10.864	10.864	0.000	0.000	0.000	0.000
95	A	341	PRO	0	-0.022	-0.005	32.166	0.080	0.080	0.000	0.000	0.000	0.000
96	A	342	ASN	0	0.043	0.026	32.663	-0.350	-0.350	0.000	0.000	0.000	0.000
97	A	343	PRO	0	0.016	-0.007	29.612	0.020	0.020	0.000	0.000	0.000	0.000
98	A	344	GLY	0	0.007	0.017	31.159	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	345	SER	0	-0.040	-0.022	33.796	0.392	0.392	0.000	0.000	0.000	0.000
100	A	346	ASP	-1	-0.834	-0.911	34.376	-8.584	-8.584	0.000	0.000	0.000	0.000
101	A	347	MET	0	0.015	-0.019	30.370	-0.215	-0.215	0.000	0.000	0.000	0.000
102	A	348	ILE	0	-0.013	0.008	34.600	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	349	ALA	0	0.042	0.023	36.634	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	350	ARG	1	0.815	0.872	30.140	10.267	10.267	0.000	0.000	0.000	0.000
105	A	351	LYS	1	0.934	0.979	32.268	8.696	8.696	0.000	0.000	0.000	0.000
106	A	352	ASP	-1	-0.891	-0.933	33.751	-8.281	-8.281	0.000	0.000	0.000	0.000
107	A	353	TYR	0	-0.051	-0.047	30.298	0.065	0.065	0.000	0.000	0.000	0.000
108	A	354	ILE	0	0.019	-0.004	27.853	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	355	THR	0	-0.029	-0.036	30.926	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	356	ALA	0	-0.002	-0.007	33.329	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	357	LYS	1	0.737	0.857	26.527	11.562	11.562	0.000	0.000	0.000	0.000
112	A	358	TYR	0	-0.051	-0.071	24.783	-0.311	-0.311	0.000	0.000	0.000	0.000
113	A	359	MET	0	-0.036	-0.006	29.544	0.068	0.068	0.000	0.000	0.000	0.000
114	A	360	GLU	-1	-0.862	-0.892	32.287	-8.069	-8.069	0.000	0.000	0.000	0.000
115	A	361	ARG	1	0.870	0.940	30.471	9.410	9.410	0.000	0.000	0.000	0.000
116	A	362	ARG	1	0.815	0.878	33.152	8.207	8.207	0.000	0.000	0.000	0.000
117	A	363	TYR	0	0.015	0.004	32.765	0.279	0.279	0.000	0.000	0.000	0.000
118	A	364	ALA	0	0.020	0.025	31.119	-0.191	-0.191	0.000	0.000	0.000	0.000
119	A	365	ARG	1	0.824	0.904	29.017	10.393	10.393	0.000	0.000	0.000	0.000
120	A	366	LYS	0	0.016	0.034	32.803	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	367	LYS	1	0.845	0.917	31.277	9.578	9.578	0.000	0.000	0.000	0.000
122	A	368	HIS	0	-0.005	-0.017	32.721	0.024	0.024	0.000	0.000	0.000	0.000
123	A	369	ALA	0	0.012	0.011	36.352	0.028	0.028	0.000	0.000	0.000	0.000
124	A	370	ASP	-1	-0.839	-0.932	38.364	-7.572	-7.572	0.000	0.000	0.000	0.000
125	A	371	THR	0	0.009	-0.005	37.262	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	372	ALA	0	0.025	0.023	36.679	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	373	ALA	0	0.017	0.009	36.756	-0.157	-0.157	0.000	0.000	0.000	0.000
128	A	374	LYS	1	0.825	0.907	33.746	8.087	8.087	0.000	0.000	0.000	0.000
129	A	375	LEU	0	0.055	0.034	32.281	-0.314	-0.314	0.000	0.000	0.000	0.000
130	A	376	HIS	0	-0.063	-0.034	32.023	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	377	SER	0	-0.050	-0.038	31.058	-0.294	-0.294	0.000	0.000	0.000	0.000
132	A	378	LEU	0	0.041	0.017	25.911	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	379	CYS	0	-0.054	-0.013	27.210	-0.400	-0.400	0.000	0.000	0.000	0.000
134	A	380	GLU	-1	-0.778	-0.883	28.014	-9.549	-9.549	0.000	0.000	0.000	0.000
135	A	381	ALA	0	0.007	0.033	24.901	-0.272	-0.272	0.000	0.000	0.000	0.000
136	A	382	VAL	0	-0.003	0.006	22.703	-0.539	-0.539	0.000	0.000	0.000	0.000
137	A	383	LYS	1	0.788	0.878	22.928	9.121	9.121	0.000	0.000	0.000	0.000
138	A	384	THR	0	-0.070	-0.059	24.354	-0.238	-0.238	0.000	0.000	0.000	0.000
139	A	385	ARG	1	0.766	0.866	18.185	13.872	13.872	0.000	0.000	0.000	0.000
140	A	386	ASP	-1	-0.825	-0.905	19.903	-13.004	-13.004	0.000	0.000	0.000	0.000
141	A	387	ILE	0	0.006	-0.011	17.288	0.283	0.283	0.000	0.000	0.000	0.000
142	A	388	PHE	0	0.018	0.012	19.212	0.190	0.190	0.000	0.000	0.000	0.000
143	A	389	GLY	0	0.029	0.020	23.076	0.502	0.502	0.000	0.000	0.000	0.000
144	A	390	LEU	0	-0.050	-0.028	20.176	0.406	0.406	0.000	0.000	0.000	0.000
145	A	391	LEU	0	-0.006	0.012	21.860	0.316	0.316	0.000	0.000	0.000	0.000
146	A	392	GLN	0	0.009	-0.004	24.278	0.267	0.267	0.000	0.000	0.000	0.000
147	A	393	ALA	0	0.005	0.005	27.195	0.418	0.418	0.000	0.000	0.000	0.000
148	A	394	TYR	0	0.015	-0.006	25.567	0.313	0.313	0.000	0.000	0.000	0.000
149	A	395	ALA	0	0.025	0.008	27.543	0.265	0.265	0.000	0.000	0.000	0.000
150	A	396	ASP	-1	-0.779	-0.878	29.703	-8.877	-8.877	0.000	0.000	0.000	0.000
151	A	397	GLY	0	-0.014	0.002	31.008	0.363	0.363	0.000	0.000	0.000	0.000
152	A	398	VAL	0	-0.091	-0.048	30.020	0.318	0.318	0.000	0.000	0.000	0.000
153	A	399	ASP	-1	-0.814	-0.880	29.993	-9.671	-9.671	0.000	0.000	0.000	0.000
154	A	400	LEU	0	-0.002	-0.015	24.097	0.034	0.034	0.000	0.000	0.000	0.000
155	A	401	THR	0	-0.081	-0.056	27.384	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	402	GLU	-1	-0.874	-0.913	29.350	-8.109	-8.109	0.000	0.000	0.000	0.000
157	A	403	LYS	1	0.822	0.884	31.004	7.661	7.661	0.000	0.000	0.000	0.000
158	A	404	ILE	0	0.009	-0.003	28.608	0.110	0.110	0.000	0.000	0.000	0.000
159	A	405	PRO	0	-0.029	-0.007	32.595	0.166	0.166	0.000	0.000	0.000	0.000
160	A	406	LEU	0	-0.006	-0.009	30.181	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	407	ALA	0	-0.016	-0.014	33.988	0.107	0.107	0.000	0.000	0.000	0.000
162	A	408	ASN	0	-0.033	-0.017	33.061	0.337	0.337	0.000	0.000	0.000	0.000
163	A	409	GLY	0	0.007	0.011	31.842	-0.312	-0.312	0.000	0.000	0.000	0.000
164	A	410	HIS	0	-0.044	-0.015	30.113	0.150	0.150	0.000	0.000	0.000	0.000
165	A	411	GLU	-1	-0.823	-0.890	32.040	-8.658	-8.658	0.000	0.000	0.000	0.000
166	A	412	PRO	0	-0.010	-0.009	33.825	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	413	ASP	-1	-0.832	-0.928	34.790	-7.927	-7.927	0.000	0.000	0.000	0.000
168	A	414	GLU	-1	-0.683	-0.790	29.583	-9.854	-9.854	0.000	0.000	0.000	0.000
169	A	415	THR	0	0.033	-0.006	27.878	0.009	0.009	0.000	0.000	0.000	0.000
170	A	416	ALA	0	0.022	0.001	25.819	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	417	LEU	0	0.025	0.015	21.293	-0.412	-0.412	0.000	0.000	0.000	0.000
172	A	418	HIS	0	-0.006	0.024	23.360	-0.448	-0.448	0.000	0.000	0.000	0.000
173	A	419	LEU	0	0.034	0.012	24.940	-0.156	-0.156	0.000	0.000	0.000	0.000
174	A	420	ALA	0	0.016	0.024	20.621	-0.236	-0.236	0.000	0.000	0.000	0.000
175	A	421	VAL	0	-0.009	-0.013	19.895	-0.471	-0.471	0.000	0.000	0.000	0.000
176	A	422	ARG	1	0.774	0.886	20.673	9.792	9.792	0.000	0.000	0.000	0.000
177	A	423	SER	0	-0.048	-0.042	21.713	0.209	0.209	0.000	0.000	0.000	0.000
178	A	424	VAL	0	-0.023	0.008	16.533	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	425	ASP	-1	-0.729	-0.828	15.725	-15.815	-15.815	0.000	0.000	0.000	0.000
180	A	426	ARG	1	0.860	0.913	7.550	25.542	25.542	0.000	0.000	0.000	0.000
181	A	427	THR	0	-0.058	-0.050	10.940	-1.337	-1.337	0.000	0.000	0.000	0.000
182	A	428	SER	0	0.023	-0.010	13.301	0.092	0.092	0.000	0.000	0.000	0.000
183	A	429	LEU	0	0.039	0.026	10.095	0.624	0.624	0.000	0.000	0.000	0.000
184	A	430	HIS	0	0.045	0.028	12.531	-0.216	-0.216	0.000	0.000	0.000	0.000
185	A	431	ILE	0	-0.007	0.011	14.069	0.634	0.634	0.000	0.000	0.000	0.000
186	A	432	VAL	0	0.043	0.016	16.484	0.679	0.679	0.000	0.000	0.000	0.000
187	A	433	ASP	-1	-0.768	-0.868	13.818	-18.353	-18.353	0.000	0.000	0.000	0.000
188	A	434	PHE	0	0.042	0.022	15.916	0.375	0.375	0.000	0.000	0.000	0.000
189	A	435	LEU	0	0.021	0.013	18.612	0.551	0.551	0.000	0.000	0.000	0.000
190	A	436	VAL	0	-0.018	-0.007	17.938	0.491	0.491	0.000	0.000	0.000	0.000
191	A	437	GLN	0	-0.094	-0.062	14.880	0.685	0.685	0.000	0.000	0.000	0.000
192	A	438	ASN	0	-0.043	-0.027	19.531	0.470	0.470	0.000	0.000	0.000	0.000
193	A	439	SER	0	-0.035	-0.016	22.929	0.731	0.731	0.000	0.000	0.000	0.000
194	A	440	GLY	0	-0.016	-0.006	24.805	-0.203	-0.203	0.000	0.000	0.000	0.000
195	A	441	ASN	0	-0.028	-0.027	27.332	0.011	0.011	0.000	0.000	0.000	0.000
196	A	442	LEU	0	0.008	0.008	21.254	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	443	ASP	-1	-0.796	-0.862	25.246	-10.703	-10.703	0.000	0.000	0.000	0.000
198	A	444	LYS	1	0.823	0.907	27.908	9.428	9.428	0.000	0.000	0.000	0.000
199	A	445	GLN	0	-0.058	-0.032	29.340	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	446	THR	0	-0.016	-0.019	30.714	0.146	0.146	0.000	0.000	0.000	0.000
201	A	447	GLY	0	-0.011	-0.018	33.249	0.120	0.120	0.000	0.000	0.000	0.000
202	A	448	LYS	1	0.883	0.971	34.686	8.274	8.274	0.000	0.000	0.000	0.000
203	A	449	GLY	0	0.017	0.006	34.320	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	450	SER	0	-0.034	-0.027	29.663	-0.164	-0.164	0.000	0.000	0.000	0.000
205	A	451	THR	0	0.069	0.020	26.763	-0.184	-0.184	0.000	0.000	0.000	0.000
206	A	452	ALA	0	0.042	0.011	22.953	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	453	LEU	0	0.081	0.036	20.432	-0.454	-0.454	0.000	0.000	0.000	0.000
208	A	454	HIS	0	0.012	0.027	23.339	-0.380	-0.380	0.000	0.000	0.000	0.000
209	A	455	TYR	0	-0.036	-0.051	24.468	0.063	0.063	0.000	0.000	0.000	0.000
210	A	456	CYS	0	-0.079	-0.015	19.780	-0.341	-0.341	0.000	0.000	0.000	0.000
211	A	457	CYS	0	-0.002	0.012	21.602	-0.254	-0.254	0.000	0.000	0.000	0.000
212	A	458	LEU	0	-0.023	-0.017	23.376	0.139	0.139	0.000	0.000	0.000	0.000
213	A	459	THR	0	-0.070	-0.049	22.214	0.001	0.001	0.000	0.000	0.000	0.000
214	A	460	ASP	-1	-0.810	-0.898	19.392	-13.933	-13.933	0.000	0.000	0.000	0.000
215	A	461	ASN	0	0.041	0.038	16.596	-1.557	-1.557	0.000	0.000	0.000	0.000
216	A	462	ALA	0	0.055	-0.004	14.941	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	463	GLU	-1	-0.795	-0.890	9.885	-22.405	-22.405	0.000	0.000	0.000	0.000
218	A	464	CYS	0	-0.015	-0.011	13.104	-0.424	-0.424	0.000	0.000	0.000	0.000
219	A	465	LEU	0	0.034	0.017	15.898	0.159	0.159	0.000	0.000	0.000	0.000
220	A	466	LYS	1	0.817	0.891	8.991	22.032	22.032	0.000	0.000	0.000	0.000
221	A	467	LEU	0	-0.040	-0.014	11.635	-0.188	-0.188	0.000	0.000	0.000	0.000
222	A	468	LEU	0	0.005	-0.002	14.822	0.371	0.371	0.000	0.000	0.000	0.000
223	A	469	LEU	0	0.034	0.032	16.748	0.401	0.401	0.000	0.000	0.000	0.000
224	A	470	ARG	1	0.794	0.882	12.490	18.916	18.916	0.000	0.000	0.000	0.000
225	A	471	GLY	0	-0.047	-0.034	16.181	0.239	0.239	0.000	0.000	0.000	0.000
226	A	472	LYS	1	0.802	0.905	17.859	14.788	14.788	0.000	0.000	0.000	0.000
227	A	473	ALA	0	0.024	0.021	21.376	0.454	0.454	0.000	0.000	0.000	0.000
228	A	474	SER	0	-0.067	-0.056	23.288	-0.155	-0.155	0.000	0.000	0.000	0.000
229	A	475	ILE	0	-0.020	-0.021	22.973	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	476	GLU	-1	-0.897	-0.963	25.956	-9.693	-9.693	0.000	0.000	0.000	0.000
231	A	477	ILE	0	0.008	0.014	29.471	0.350	0.350	0.000	0.000	0.000	0.000
232	A	478	ALA	0	-0.016	-0.013	30.335	-0.206	-0.206	0.000	0.000	0.000	0.000
233	A	479	ASN	0	-0.020	-0.012	32.087	0.198	0.198	0.000	0.000	0.000	0.000
234	A	480	GLU	-1	-0.876	-0.967	33.829	-7.467	-7.467	0.000	0.000	0.000	0.000
235	A	481	SER	0	-0.102	-0.049	35.940	0.229	0.229	0.000	0.000	0.000	0.000
236	A	482	GLY	0	-0.030	-0.012	36.588	0.092	0.092	0.000	0.000	0.000	0.000
237	A	483	GLU	-1	-0.810	-0.864	31.580	-8.870	-8.870	0.000	0.000	0.000	0.000
238	A	484	THR	0	0.019	0.004	28.846	-0.195	-0.195	0.000	0.000	0.000	0.000
239	A	485	PRO	0	-0.002	-0.018	24.466	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	486	LEU	0	0.055	0.017	24.298	-0.236	-0.236	0.000	0.000	0.000	0.000
241	A	487	ASP	-1	-0.820	-0.879	26.338	-8.995	-8.995	0.000	0.000	0.000	0.000
242	A	488	ILE	0	-0.036	-0.020	26.788	0.055	0.055	0.000	0.000	0.000	0.000
243	A	489	ALA	0	0.004	0.008	23.302	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	490	LYS	0	0.016	0.054	25.200	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	491	ARG	1	0.782	0.866	27.452	9.049	9.049	0.000	0.000	0.000	0.000
246	A	492	LEU	0	-0.084	-0.048	26.474	0.294	0.294	0.000	0.000	0.000	0.000
247	A	493	LYS	1	0.873	0.945	26.031	9.253	9.253	0.000	0.000	0.000	0.000
248	A	494	HIS	0	-0.035	-0.003	21.739	-0.175	-0.175	0.000	0.000	0.000	0.000
249	A	495	GLU	-1	-0.842	-0.938	20.686	-11.527	-11.527	0.000	0.000	0.000	0.000
250	A	496	HIS	0	-0.011	-0.001	12.403	0.346	0.346	0.000	0.000	0.000	0.000
251	A	497	CYS	0	-0.058	-0.024	17.675	-0.277	-0.277	0.000	0.000	0.000	0.000
252	A	498	GLU	0	-0.011	-0.050	19.274	0.225	0.225	0.000	0.000	0.000	0.000
253	A	499	GLU	-1	-0.897	-0.930	17.308	-13.269	-13.269	0.000	0.000	0.000	0.000
254	A	500	LEU	0	-0.042	-0.010	13.595	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	501	LEU	0	0.020	-0.008	17.660	0.092	0.092	0.000	0.000	0.000	0.000
256	A	502	THR	0	-0.024	-0.017	21.201	0.597	0.597	0.000	0.000	0.000	0.000
257	A	503	GLN	0	-0.055	-0.038	15.028	0.042	0.042	0.000	0.000	0.000	0.000
258	A	504	ALA	0	-0.057	-0.023	20.050	0.117	0.117	0.000	0.000	0.000	0.000
259	A	505	LEU	0	-0.007	-0.006	21.359	0.310	0.310	0.000	0.000	0.000	0.000
260	A	506	SER	0	-0.065	-0.062	23.401	0.259	0.259	0.000	0.000	0.000	0.000
261	A	507	GLY	0	-0.005	0.003	22.977	0.093	0.093	0.000	0.000	0.000	0.000
262	A	508	ARG	0	-0.023	0.024	19.937	0.155	0.155	0.000	0.000	0.000	0.000
263	A	509	PHE	0	0.021	0.005	14.110	-0.705	-0.705	0.000	0.000	0.000	0.000
264	A	510	ASN	0	-0.025	-0.012	12.045	0.200	0.200	0.000	0.000	0.000	0.000
265	A	511	SER	0	0.020	0.010	13.519	0.234	0.234	0.000	0.000	0.000	0.000
266	A	512	HIS	0	0.023	0.008	8.652	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	513	VAL	0	-0.008	0.005	8.679	-1.618	-1.618	0.000	0.000	0.000	0.000
269	A	515	VAL	0	0.016	0.002	6.090	2.555	2.555	0.000	0.000	0.000	0.000
270	A	516	GLU	-1	-0.867	-0.906	6.014	-32.621	-32.621	0.000	0.000	0.000	0.000
271	A	517	TYR	0	0.025	-0.009	6.270	2.318	2.318	0.000	0.000	0.000	0.000
272	A	518	GLU	-1	-0.910	-0.957	6.534	-24.036	-24.036	0.000	0.000	0.000	0.000
274	A	520	ARG	1	0.872	0.939	6.694	22.007	22.007	0.000	0.000	0.000	0.000
276	A	522	LEU	-1	-0.914	-0.940	7.097	-30.471	-30.471	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:247:LEU)