FMO DATABASE

FMODB ID: 3JMQL

Calculation Name: 2FXT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FXT

Chain ID: A

ChEMBL ID:

UniProt ID: Q01852

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118917.209798
FMO2-HF: Nuclear repulsion	2042323.489369
FMO2-HF: Total energy	-76593.720429
FMO2-MP2: Total energy	-76819.152117

3D Structure

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:234:SER)

Summations of interaction energy for fragment #1(A:234: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.
-7.755	-2.782	1.272	-1.939	-4.307	0.001

Interaction energy analysis for fragmet #1(A:234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.033

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	236	GLN	0	0.009	-0.018	2.224	-3.595	-0.873	1.189	-1.089	-2.822	-0.001
4	A	237	SER	0	-0.013	-0.017	2.870	-1.372	0.501	0.084	-0.762	-1.195	0.002
5	A	238	LEU	0	-0.003	-0.008	4.310	-0.089	0.289	-0.001	-0.088	-0.290	0.000
6	A	239	LYS	1	0.969	0.985	6.654	-1.536	-1.536	0.000	0.000	0.000	0.000
7	A	240	ASN	0	-0.026	-0.008	7.751	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	241	LYS	1	1.030	1.022	6.980	-1.117	-1.117	0.000	0.000	0.000	0.000
9	A	242	LEU	0	0.034	0.023	10.775	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	243	TRP	0	-0.030	-0.037	12.349	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	244	ASP	-1	-0.914	-0.947	12.342	0.113	0.113	0.000	0.000	0.000	0.000
12	A	245	GLU	-1	-0.914	-0.960	14.489	0.227	0.227	0.000	0.000	0.000	0.000
13	A	246	SER	0	-0.101	-0.032	16.208	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.883	-0.975	19.210	0.095	0.095	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.006	-0.005	17.643	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	249	PRO	0	0.039	0.003	20.593	0.019	0.019	0.000	0.000	0.000	0.000
17	A	250	LEU	0	0.035	0.007	19.877	0.008	0.008	0.000	0.000	0.000	0.000
18	A	251	ILE	0	-0.026	-0.020	15.449	0.007	0.007	0.000	0.000	0.000	0.000
19	A	252	VAL	0	0.024	0.054	18.944	0.019	0.019	0.000	0.000	0.000	0.000
20	A	253	VAL	0	-0.009	-0.009	20.991	0.001	0.001	0.000	0.000	0.000	0.000
21	A	254	MET	0	-0.033	-0.021	19.118	0.012	0.012	0.000	0.000	0.000	0.000
22	A	255	ARG	1	0.896	0.960	16.595	-0.245	-0.245	0.000	0.000	0.000	0.000
23	A	256	LYS	1	0.759	0.890	20.065	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	257	ILE	0	-0.031	-0.004	23.572	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	258	THR	0	-0.049	-0.016	18.948	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.062	-0.036	17.717	0.022	0.022	0.000	0.000	0.000	0.000
27	A	260	LYS	1	0.937	0.987	21.292	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	261	VAL	0	0.021	-0.001	24.246	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	262	GLY	0	0.041	0.018	25.628	0.005	0.005	0.000	0.000	0.000	0.000
30	A	263	GLY	0	-0.022	0.000	23.559	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	264	PHE	0	0.020	-0.013	21.212	0.021	0.021	0.000	0.000	0.000	0.000
32	A	265	PHE	0	-0.002	-0.004	20.145	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	266	ALA	0	0.034	0.008	22.040	0.018	0.018	0.000	0.000	0.000	0.000
34	A	267	GLU	-1	-0.958	-0.963	19.708	0.222	0.222	0.000	0.000	0.000	0.000
35	A	268	THR	0	-0.037	-0.011	22.726	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	269	GLU	-1	-0.850	-0.919	24.108	0.102	0.102	0.000	0.000	0.000	0.000
37	A	270	SER	0	-0.007	0.006	25.082	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	271	SER	0	0.049	0.017	27.319	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	272	ARG	1	0.885	0.959	29.790	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	273	VAL	0	0.056	0.034	28.245	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	274	TYR	0	-0.023	-0.026	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	275	SER	0	-0.066	-0.061	33.204	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	276	GLN	0	0.045	0.024	33.577	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	277	PHE	0	0.024	0.004	31.934	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.806	0.899	36.979	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	279	LEU	0	-0.059	-0.029	39.159	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	280	MET	0	-0.067	0.008	37.100	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	281	ASP	-1	-0.748	-0.863	41.234	0.050	0.050	0.000	0.000	0.000	0.000
49	A	282	PRO	0	0.045	0.016	41.672	0.001	0.001	0.000	0.000	0.000	0.000
50	A	283	THR	0	-0.034	-0.013	42.528	0.000	0.000	0.000	0.000	0.000	0.000
51	A	284	PHE	0	-0.020	0.005	34.371	0.000	0.000	0.000	0.000	0.000	0.000
52	A	285	SER	0	0.013	-0.016	37.451	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	286	ASN	0	0.089	0.050	31.581	0.006	0.006	0.000	0.000	0.000	0.000
54	A	287	GLU	-1	-0.935	-0.950	34.803	0.052	0.052	0.000	0.000	0.000	0.000
55	A	288	SER	0	-0.038	-0.013	37.109	0.001	0.001	0.000	0.000	0.000	0.000
56	A	289	PHE	0	0.060	0.016	33.348	0.000	0.000	0.000	0.000	0.000	0.000
57	A	290	THR	0	0.044	0.003	33.253	0.002	0.002	0.000	0.000	0.000	0.000
58	A	291	ARG	1	0.822	0.912	35.275	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	292	HIS	0	0.031	0.011	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	293	LEU	0	-0.034	0.002	32.851	0.000	0.000	0.000	0.000	0.000	0.000
61	A	294	ARG	1	0.929	0.949	35.660	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	295	GLU	-1	-0.870	-0.943	37.244	0.039	0.039	0.000	0.000	0.000	0.000
63	A	296	TYR	0	-0.081	-0.054	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	297	ILE	0	0.061	0.031	37.612	0.001	0.001	0.000	0.000	0.000	0.000
65	A	298	VAL	0	-0.030	-0.019	33.795	0.001	0.001	0.000	0.000	0.000	0.000
66	A	299	PRO	0	-0.035	-0.018	36.723	0.000	0.000	0.000	0.000	0.000	0.000
67	A	300	GLU	-1	-0.806	-0.861	39.299	0.047	0.047	0.000	0.000	0.000	0.000
68	A	301	ILE	0	0.010	-0.010	34.964	0.000	0.000	0.000	0.000	0.000	0.000
69	A	302	LEU	0	-0.008	-0.011	33.653	0.000	0.000	0.000	0.000	0.000	0.000
70	A	303	GLU	-1	-0.873	-0.918	37.715	0.037	0.037	0.000	0.000	0.000	0.000
71	A	304	ALA	0	0.014	0.008	41.082	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	305	TYR	0	-0.037	-0.013	32.951	0.002	0.002	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.064	-0.022	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	307	LYS	1	0.824	0.892	39.622	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	308	GLY	0	-0.022	0.008	42.321	0.002	0.002	0.000	0.000	0.000	0.000
76	A	309	ASP	-1	-0.932	-0.973	43.379	0.039	0.039	0.000	0.000	0.000	0.000
77	A	310	VAL	0	-0.012	-0.021	43.398	0.002	0.002	0.000	0.000	0.000	0.000
78	A	311	LYS	1	0.955	0.966	44.209	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	312	VAL	0	0.086	0.060	42.575	0.001	0.001	0.000	0.000	0.000	0.000
80	A	313	LEU	0	0.064	0.034	38.217	0.002	0.002	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.841	0.926	40.905	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	315	LYS	1	0.822	0.911	43.133	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	316	TRP	0	0.024	0.008	38.596	0.004	0.004	0.000	0.000	0.000	0.000
84	A	317	PHE	0	-0.091	-0.066	35.182	0.005	0.005	0.000	0.000	0.000	0.000
85	A	318	SER	0	0.058	0.021	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.896	-0.976	37.434	0.064	0.064	0.000	0.000	0.000	0.000
87	A	320	ALA	0	-0.029	-0.013	33.030	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	321	PRO	0	-0.036	0.004	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	322	PHE	0	0.016	0.016	34.258	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	323	ASN	0	-0.015	-0.001	37.660	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	324	VAL	0	0.027	0.011	32.079	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	325	TYR	0	0.049	0.041	35.555	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	326	ALA	0	-0.037	-0.033	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	327	ALA	0	-0.002	0.002	36.698	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	328	GLN	0	-0.010	-0.028	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.003	0.011	38.272	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	330	LYS	1	0.927	0.954	41.519	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.047	0.045	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	332	PHE	0	-0.020	-0.010	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	333	LYS	1	0.783	0.884	42.330	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.874	-0.929	43.466	0.036	0.036	0.000	0.000	0.000	0.000
102	A	335	GLN	0	-0.030	-0.002	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	336	ASP	-1	-0.830	-0.907	45.923	0.024	0.024	0.000	0.000	0.000	0.000
104	A	337	VAL	0	0.019	0.003	43.799	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	338	TYR	0	-0.038	-0.025	45.125	0.002	0.002	0.000	0.000	0.000	0.000
106	A	339	ALA	0	0.049	0.021	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	340	ASP	-1	-0.802	-0.840	43.401	0.032	0.032	0.000	0.000	0.000	0.000
108	A	341	GLY	0	0.113	0.043	41.386	0.000	0.000	0.000	0.000	0.000	0.000
109	A	342	ARG	1	0.829	0.887	41.577	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	343	ILE	0	0.009	0.009	38.002	0.000	0.000	0.000	0.000	0.000	0.000
111	A	344	LEU	0	0.004	-0.014	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	345	ASP	-1	-0.881	-0.936	35.898	0.043	0.043	0.000	0.000	0.000	0.000
113	A	346	ILE	0	-0.051	-0.022	34.898	0.001	0.001	0.000	0.000	0.000	0.000
114	A	347	ARG	1	0.929	0.980	32.349	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	348	GLY	0	0.004	0.000	30.109	0.005	0.005	0.000	0.000	0.000	0.000
116	A	349	VAL	0	-0.025	-0.033	30.517	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	350	GLU	-1	-0.901	-0.937	27.679	0.078	0.078	0.000	0.000	0.000	0.000
118	A	351	ILE	0	-0.004	-0.008	28.165	0.008	0.008	0.000	0.000	0.000	0.000
119	A	352	VAL	0	-0.016	-0.002	22.181	0.000	0.000	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.079	-0.050	22.390	0.018	0.018	0.000	0.000	0.000	0.000
121	A	354	ALA	0	0.073	0.035	24.424	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	355	LYS	1	0.930	0.953	19.280	-0.247	-0.247	0.000	0.000	0.000	0.000
123	A	356	LEU	0	0.035	0.030	25.685	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	357	LEU	0	-0.026	-0.016	26.110	0.017	0.017	0.000	0.000	0.000	0.000
125	A	358	ALA	0	0.035	0.016	25.820	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	359	PRO	0	-0.067	-0.025	27.563	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	360	GLN	0	-0.005	-0.019	30.429	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	361	ASP	-1	-0.925	-0.949	30.384	0.123	0.123	0.000	0.000	0.000	0.000
129	A	362	ILE	0	0.010	0.015	31.251	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	363	PRO	0	-0.024	-0.012	30.533	0.011	0.011	0.000	0.000	0.000	0.000
131	A	364	VAL	0	-0.007	-0.005	27.054	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	365	LEU	0	-0.003	0.001	28.521	0.006	0.006	0.000	0.000	0.000	0.000
133	A	366	VAL	0	-0.059	-0.016	24.187	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	367	VAL	0	0.006	0.009	26.626	0.002	0.002	0.000	0.000	0.000	0.000
135	A	368	GLY	0	0.028	0.012	26.497	0.006	0.006	0.000	0.000	0.000	0.000
136	A	369	CYS	0	-0.068	-0.023	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	370	ARG	1	0.942	0.970	23.870	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	371	ALA	0	0.027	-0.001	30.446	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	372	GLN	0	-0.020	0.002	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	373	GLU	-1	-0.668	-0.756	34.290	0.055	0.055	0.000	0.000	0.000	0.000
141	A	374	ILE	0	0.017	0.014	37.333	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	375	ASN	0	-0.037	-0.023	36.102	0.001	0.001	0.000	0.000	0.000	0.000
143	A	376	LEU	0	0.039	0.013	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	377	TYR	0	0.009	-0.001	37.340	0.002	0.002	0.000	0.000	0.000	0.000
145	A	378	ARG	1	0.897	0.939	43.905	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.864	0.939	47.519	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	380	LYS	1	0.798	0.890	49.659	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	381	LYS	1	0.923	0.955	51.996	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	382	THR	0	0.021	0.000	54.860	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	383	GLY	0	-0.018	0.008	52.973	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	384	GLU	-1	-0.868	-0.948	51.234	0.019	0.019	0.000	0.000	0.000	0.000
152	A	385	ILE	0	-0.029	0.000	46.789	0.002	0.002	0.000	0.000	0.000	0.000
153	A	386	ALA	0	-0.038	-0.029	45.580	0.001	0.001	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.059	-0.017	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	388	GLY	0	0.010	0.006	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	389	ASP	-1	-0.921	-0.962	44.221	0.018	0.018	0.000	0.000	0.000	0.000
157	A	390	GLU	-1	-0.901	-0.947	40.091	0.017	0.017	0.000	0.000	0.000	0.000
158	A	391	ALA	0	-0.030	0.004	40.299	0.001	0.001	0.000	0.000	0.000	0.000
159	A	392	ASN	0	-0.054	-0.042	36.689	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	393	ILE	0	-0.014	-0.021	38.023	0.002	0.002	0.000	0.000	0.000	0.000
161	A	394	LEU	0	-0.018	0.002	32.282	0.000	0.000	0.000	0.000	0.000	0.000
162	A	395	MET	0	0.012	-0.009	29.066	0.001	0.001	0.000	0.000	0.000	0.000
163	A	396	SER	0	-0.017	-0.010	29.716	0.003	0.003	0.000	0.000	0.000	0.000
164	A	397	SER	0	-0.015	-0.014	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	398	TYR	0	-0.050	-0.064	27.447	0.006	0.006	0.000	0.000	0.000	0.000
166	A	399	ALA	0	-0.004	0.011	25.003	0.004	0.004	0.000	0.000	0.000	0.000
167	A	400	MET	0	-0.045	-0.001	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	401	VAL	0	-0.002	-0.011	26.563	0.007	0.007	0.000	0.000	0.000	0.000
169	A	402	PHE	0	0.036	0.007	29.252	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	403	THR	0	-0.013	-0.024	31.603	0.006	0.006	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.815	0.908	34.138	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	405	ASP	-1	-0.806	-0.911	37.615	0.073	0.073	0.000	0.000	0.000	0.000
173	A	406	PRO	0	-0.026	-0.043	39.798	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	407	GLU	-1	-0.982	-0.958	42.748	0.054	0.054	0.000	0.000	0.000	0.000
175	A	408	GLN	0	-0.043	-0.034	42.914	0.001	0.001	0.000	0.000	0.000	0.000
176	A	409	ILE	0	0.028	0.008	42.519	0.002	0.002	0.000	0.000	0.000	0.000
177	A	410	ASP	-1	-0.932	-0.964	45.864	0.044	0.044	0.000	0.000	0.000	0.000
178	A	411	ASP	-1	-0.878	-0.943	46.592	0.048	0.048	0.000	0.000	0.000	0.000
179	A	412	ASP	-1	-0.920	-0.949	48.329	0.038	0.038	0.000	0.000	0.000	0.000
180	A	413	GLU	-1	-0.929	-0.952	46.311	0.047	0.047	0.000	0.000	0.000	0.000
181	A	414	THR	0	-0.061	-0.036	41.594	0.001	0.001	0.000	0.000	0.000	0.000
182	A	415	GLU	-1	-0.880	-0.937	42.804	0.052	0.052	0.000	0.000	0.000	0.000
183	A	416	GLY	0	0.083	0.025	41.807	0.002	0.002	0.000	0.000	0.000	0.000
184	A	417	TRP	0	-0.079	-0.039	34.704	0.007	0.007	0.000	0.000	0.000	0.000
185	A	418	LYS	1	0.889	0.952	36.953	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	419	ILE	0	-0.004	-0.006	32.735	0.005	0.005	0.000	0.000	0.000	0.000
187	A	420	LEU	0	0.024	0.013	30.400	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	421	GLU	-1	-0.890	-0.992	28.749	0.127	0.127	0.000	0.000	0.000	0.000
189	A	422	PHE	0	0.063	0.052	29.454	0.007	0.007	0.000	0.000	0.000	0.000
190	A	423	VAL	0	-0.022	-0.021	24.974	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	424	ARG	1	0.851	0.911	28.185	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	425	GLY	0	-0.016	0.007	26.159	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:234:SER)