FMO DATABASE

FMODB ID: LNVJ9

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2115371.040883
FMO2-HF: Nuclear repulsion	2038775.035729
FMO2-HF: Total energy	-76596.005153
FMO2-MP2: Total energy	-76821.136278

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.
-6.908	-3.143	0.094	-1.599	-2.26	0.003

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 : 0.063 / q_NPA : 0.027

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	-0.016	-0.006	2.928	-3.523	-0.952	0.082	-1.187	-1.466	0.002
4	A	237	SER	0	0.036	0.003	3.331	-0.388	0.558	0.013	-0.377	-0.582	0.001
5	A	238	LEU	0	-0.006	-0.001	4.776	-0.072	0.176	-0.001	-0.035	-0.212	0.000
6	A	239	LYS	1	0.965	0.986	7.217	-1.335	-1.335	0.000	0.000	0.000	0.000
7	A	240	ASN	0	-0.055	-0.031	8.325	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	241	LYS	1	0.975	0.990	5.820	-1.612	-1.612	0.000	0.000	0.000	0.000
9	A	242	LEU	0	0.002	0.017	10.993	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	243	TRP	0	-0.003	-0.025	13.029	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	244	ASP	-1	-0.856	-0.931	12.426	0.204	0.204	0.000	0.000	0.000	0.000
12	A	245	GLU	-1	-0.899	-0.955	14.853	0.235	0.235	0.000	0.000	0.000	0.000
13	A	246	SER	0	-0.068	-0.027	16.428	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.889	-0.942	19.828	0.116	0.116	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.047	-0.026	17.450	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	249	PRO	0	0.018	-0.010	20.910	0.016	0.016	0.000	0.000	0.000	0.000
17	A	250	LEU	0	0.045	0.027	20.184	0.004	0.004	0.000	0.000	0.000	0.000
18	A	251	ILE	0	-0.006	-0.003	15.586	0.006	0.006	0.000	0.000	0.000	0.000
19	A	252	VAL	0	0.013	0.022	19.007	0.013	0.013	0.000	0.000	0.000	0.000
20	A	253	VAL	0	0.014	0.008	21.348	0.001	0.001	0.000	0.000	0.000	0.000
21	A	254	MET	0	0.002	0.006	19.291	0.005	0.005	0.000	0.000	0.000	0.000
22	A	255	ARG	1	0.895	0.958	16.997	-0.267	-0.267	0.000	0.000	0.000	0.000
23	A	256	LYS	1	0.766	0.889	20.233	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	257	ILE	0	-0.015	-0.004	23.794	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	258	THR	0	-0.089	-0.036	19.070	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.040	-0.032	17.745	0.028	0.028	0.000	0.000	0.000	0.000
27	A	260	LYS	1	0.911	0.983	21.356	-0.150	-0.150	0.000	0.000	0.000	0.000
28	A	261	VAL	0	-0.001	-0.020	24.575	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	262	GLY	0	0.041	0.015	25.601	0.001	0.001	0.000	0.000	0.000	0.000
30	A	263	GLY	0	0.014	0.030	24.690	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	264	PHE	0	0.010	-0.012	21.253	0.020	0.020	0.000	0.000	0.000	0.000
32	A	265	PHE	0	0.017	0.005	19.878	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	266	ALA	0	0.009	0.007	21.753	0.018	0.018	0.000	0.000	0.000	0.000
34	A	267	GLU	-1	-0.934	-0.968	20.109	0.178	0.178	0.000	0.000	0.000	0.000
35	A	268	THR	0	-0.010	-0.010	22.684	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	269	GLU	-1	-0.849	-0.903	24.022	0.073	0.073	0.000	0.000	0.000	0.000
37	A	270	SER	0	0.001	0.022	24.793	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	271	SER	0	-0.007	-0.030	27.053	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	272	ARG	1	0.902	0.956	29.582	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	273	VAL	0	0.022	0.027	28.830	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	274	TYR	0	-0.006	-0.023	28.593	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	275	SER	0	-0.055	-0.046	33.079	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	276	GLN	0	0.007	0.007	33.833	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	277	PHE	0	0.048	0.002	32.141	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.798	0.895	37.078	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	279	LEU	0	-0.063	-0.034	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	280	MET	0	-0.060	0.003	37.121	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	281	ASP	-1	-0.743	-0.870	41.219	0.046	0.046	0.000	0.000	0.000	0.000
49	A	282	PRO	0	0.011	0.006	41.755	0.001	0.001	0.000	0.000	0.000	0.000
50	A	283	THR	0	-0.003	0.001	43.267	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	284	PHE	0	-0.016	0.014	34.157	0.000	0.000	0.000	0.000	0.000	0.000
52	A	285	SER	0	-0.013	-0.025	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	286	ASN	0	0.077	0.042	31.521	0.006	0.006	0.000	0.000	0.000	0.000
54	A	287	GLU	-1	-0.910	-0.940	34.689	0.047	0.047	0.000	0.000	0.000	0.000
55	A	288	SER	0	-0.042	-0.007	37.142	0.000	0.000	0.000	0.000	0.000	0.000
56	A	289	PHE	0	0.070	0.022	33.116	0.000	0.000	0.000	0.000	0.000	0.000
57	A	290	THR	0	0.004	-0.019	33.270	0.003	0.003	0.000	0.000	0.000	0.000
58	A	291	ARG	1	0.841	0.907	35.342	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	292	HIS	0	-0.007	-0.018	38.903	0.000	0.000	0.000	0.000	0.000	0.000
60	A	293	LEU	0	-0.007	0.005	32.961	0.000	0.000	0.000	0.000	0.000	0.000
61	A	294	ARG	1	0.909	0.940	35.264	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	295	GLU	-1	-0.831	-0.915	37.518	0.039	0.039	0.000	0.000	0.000	0.000
63	A	296	TYR	0	-0.094	-0.049	40.526	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	297	ILE	0	0.027	0.022	37.829	0.001	0.001	0.000	0.000	0.000	0.000
65	A	298	VAL	0	-0.013	-0.013	33.810	0.002	0.002	0.000	0.000	0.000	0.000
66	A	299	PRO	0	-0.001	-0.001	36.901	0.001	0.001	0.000	0.000	0.000	0.000
67	A	300	GLU	-1	-0.805	-0.867	39.431	0.046	0.046	0.000	0.000	0.000	0.000
68	A	301	ILE	0	0.015	-0.011	35.319	0.000	0.000	0.000	0.000	0.000	0.000
69	A	302	LEU	0	-0.029	-0.015	33.736	0.002	0.002	0.000	0.000	0.000	0.000
70	A	303	GLU	-1	-0.831	-0.925	37.811	0.039	0.039	0.000	0.000	0.000	0.000
71	A	304	ALA	0	-0.024	0.004	41.208	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	305	TYR	0	-0.052	-0.016	33.594	0.002	0.002	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.025	-0.014	37.310	0.000	0.000	0.000	0.000	0.000	0.000
74	A	307	LYS	1	0.771	0.886	39.648	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	308	GLY	0	-0.008	-0.005	42.740	0.002	0.002	0.000	0.000	0.000	0.000
76	A	309	ASP	-1	-0.895	-0.937	44.113	0.041	0.041	0.000	0.000	0.000	0.000
77	A	310	VAL	0	-0.019	-0.031	43.757	0.002	0.002	0.000	0.000	0.000	0.000
78	A	311	LYS	1	0.929	0.967	44.713	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	312	VAL	0	0.067	0.038	42.863	0.001	0.001	0.000	0.000	0.000	0.000
80	A	313	LEU	0	0.025	0.007	38.690	0.002	0.002	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.746	0.865	41.191	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	315	LYS	1	0.799	0.903	43.629	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	316	TRP	0	0.030	0.026	38.846	0.004	0.004	0.000	0.000	0.000	0.000
84	A	317	PHE	0	-0.067	-0.051	35.527	0.005	0.005	0.000	0.000	0.000	0.000
85	A	318	SER	0	0.080	0.027	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.815	-0.917	37.876	0.061	0.061	0.000	0.000	0.000	0.000
87	A	320	ALA	0	-0.009	0.010	33.566	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	321	PRO	0	-0.025	-0.013	33.693	0.000	0.000	0.000	0.000	0.000	0.000
89	A	322	PHE	0	0.023	0.030	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	323	ASN	0	-0.005	-0.012	38.253	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	324	VAL	0	0.015	0.009	32.547	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	325	TYR	0	0.043	0.040	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	326	ALA	0	0.001	-0.011	37.668	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	327	ALA	0	-0.049	-0.023	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	328	GLN	0	-0.007	-0.017	33.974	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.041	0.015	38.656	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	330	LYS	1	0.917	0.957	41.995	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.054	0.039	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	332	PHE	0	-0.015	-0.005	37.526	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	333	LYS	1	0.786	0.888	43.181	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.890	-0.941	44.168	0.039	0.039	0.000	0.000	0.000	0.000
102	A	335	GLN	0	-0.014	0.006	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	336	ASP	-1	-0.818	-0.884	46.187	0.027	0.027	0.000	0.000	0.000	0.000
104	A	337	VAL	0	0.025	0.001	43.970	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	338	TYR	0	-0.044	-0.020	45.368	0.002	0.002	0.000	0.000	0.000	0.000
106	A	339	ALA	0	0.071	0.044	41.502	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	340	ASP	-1	-0.804	-0.893	43.418	0.033	0.033	0.000	0.000	0.000	0.000
108	A	341	GLY	0	0.075	0.041	42.076	0.000	0.000	0.000	0.000	0.000	0.000
109	A	342	ARG	1	0.818	0.895	42.119	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	343	ILE	0	0.026	0.022	38.037	0.001	0.001	0.000	0.000	0.000	0.000
111	A	344	LEU	0	0.007	-0.005	38.809	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	345	ASP	-1	-0.837	-0.907	35.505	0.048	0.048	0.000	0.000	0.000	0.000
113	A	346	ILE	0	-0.037	-0.026	35.072	0.000	0.000	0.000	0.000	0.000	0.000
114	A	347	ARG	1	0.856	0.924	32.320	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	348	GLY	0	0.001	0.005	30.199	0.005	0.005	0.000	0.000	0.000	0.000
116	A	349	VAL	0	-0.044	-0.030	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	350	GLU	-1	-0.899	-0.950	27.490	0.075	0.075	0.000	0.000	0.000	0.000
118	A	351	ILE	0	0.008	-0.006	28.202	0.008	0.008	0.000	0.000	0.000	0.000
119	A	352	VAL	0	-0.019	0.004	22.094	0.000	0.000	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.059	-0.039	22.427	0.017	0.017	0.000	0.000	0.000	0.000
121	A	354	ALA	0	0.036	0.037	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	355	LYS	1	0.875	0.920	19.242	-0.222	-0.222	0.000	0.000	0.000	0.000
123	A	356	LEU	0	0.032	0.017	26.053	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	357	LEU	0	-0.040	-0.022	26.346	0.018	0.018	0.000	0.000	0.000	0.000
125	A	358	ALA	0	0.043	0.013	25.960	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	359	PRO	0	-0.057	-0.022	27.940	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	360	GLN	0	-0.001	-0.015	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	361	ASP	-1	-0.921	-0.949	30.370	0.109	0.109	0.000	0.000	0.000	0.000
129	A	362	ILE	0	0.014	0.017	31.722	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	363	PRO	0	0.013	0.018	30.755	0.011	0.011	0.000	0.000	0.000	0.000
131	A	364	VAL	0	-0.009	-0.007	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	365	LEU	0	-0.008	-0.001	28.747	0.004	0.004	0.000	0.000	0.000	0.000
133	A	366	VAL	0	-0.033	-0.015	23.843	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	367	VAL	0	-0.003	-0.001	26.913	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	368	GLY	0	0.020	0.007	26.466	0.007	0.007	0.000	0.000	0.000	0.000
136	A	369	CYS	0	-0.059	-0.017	27.502	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	370	ARG	1	0.945	0.969	24.032	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	371	ALA	0	0.044	0.013	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	372	GLN	0	-0.024	0.013	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	373	GLU	-1	-0.698	-0.792	34.541	0.060	0.060	0.000	0.000	0.000	0.000
141	A	374	ILE	0	0.009	0.012	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	375	ASN	0	-0.005	-0.009	36.593	0.002	0.002	0.000	0.000	0.000	0.000
143	A	376	LEU	0	0.042	0.020	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	377	TYR	0	0.020	0.002	38.096	0.002	0.002	0.000	0.000	0.000	0.000
145	A	378	ARG	1	0.855	0.910	44.531	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.843	0.912	48.258	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	380	LYS	1	0.802	0.879	50.406	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	381	LYS	1	0.909	0.958	52.819	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	382	THR	0	0.027	0.010	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	383	GLY	0	0.007	0.022	52.984	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	384	GLU	-1	-0.865	-0.946	51.205	0.023	0.023	0.000	0.000	0.000	0.000
152	A	385	ILE	0	-0.006	0.006	46.901	0.001	0.001	0.000	0.000	0.000	0.000
153	A	386	ALA	0	-0.029	-0.019	46.151	0.001	0.001	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.065	-0.036	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	388	GLY	0	0.001	0.003	43.186	0.000	0.000	0.000	0.000	0.000	0.000
156	A	389	ASP	-1	-0.923	-0.957	44.209	0.023	0.023	0.000	0.000	0.000	0.000
157	A	390	GLU	-1	-0.872	-0.914	40.305	0.026	0.026	0.000	0.000	0.000	0.000
158	A	391	ALA	0	-0.035	-0.024	41.067	0.002	0.002	0.000	0.000	0.000	0.000
159	A	392	ASN	0	-0.089	-0.059	37.114	0.000	0.000	0.000	0.000	0.000	0.000
160	A	393	ILE	0	-0.031	-0.009	37.747	0.002	0.002	0.000	0.000	0.000	0.000
161	A	394	LEU	0	0.002	0.008	32.781	0.001	0.001	0.000	0.000	0.000	0.000
162	A	395	MET	0	-0.032	-0.031	28.758	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	396	SER	0	0.001	-0.003	30.036	0.005	0.005	0.000	0.000	0.000	0.000
164	A	397	SER	0	0.006	-0.002	25.986	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	398	TYR	0	-0.044	-0.061	27.960	0.003	0.003	0.000	0.000	0.000	0.000
166	A	399	ALA	0	-0.011	-0.003	25.347	0.004	0.004	0.000	0.000	0.000	0.000
167	A	400	MET	0	-0.016	0.011	27.376	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	401	VAL	0	-0.010	0.000	26.901	0.007	0.007	0.000	0.000	0.000	0.000
169	A	402	PHE	0	0.055	0.021	29.398	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	403	THR	0	-0.029	-0.041	31.715	0.005	0.005	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.813	0.892	34.337	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	405	ASP	-1	-0.842	-0.908	37.910	0.065	0.065	0.000	0.000	0.000	0.000
173	A	406	PRO	0	-0.020	-0.036	39.700	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	407	GLU	-1	-0.958	-0.956	42.704	0.047	0.047	0.000	0.000	0.000	0.000
175	A	408	GLN	0	-0.018	-0.027	42.727	0.002	0.002	0.000	0.000	0.000	0.000
176	A	409	ILE	0	0.023	0.013	43.152	0.001	0.001	0.000	0.000	0.000	0.000
177	A	410	ASP	-1	-0.932	-0.961	45.781	0.041	0.041	0.000	0.000	0.000	0.000
178	A	411	ASP	-1	-0.849	-0.932	46.601	0.045	0.045	0.000	0.000	0.000	0.000
179	A	412	ASP	-1	-0.919	-0.949	48.726	0.036	0.036	0.000	0.000	0.000	0.000
180	A	413	GLU	-1	-0.956	-0.963	46.483	0.045	0.045	0.000	0.000	0.000	0.000
181	A	414	THR	0	-0.035	-0.045	42.018	0.001	0.001	0.000	0.000	0.000	0.000
182	A	415	GLU	-1	-0.824	-0.889	42.456	0.051	0.051	0.000	0.000	0.000	0.000
183	A	416	GLY	0	0.085	0.048	42.690	0.002	0.002	0.000	0.000	0.000	0.000
184	A	417	TRP	0	-0.072	-0.037	34.985	0.007	0.007	0.000	0.000	0.000	0.000
185	A	418	LYS	1	0.840	0.925	37.380	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	419	ILE	0	-0.010	-0.002	32.737	0.005	0.005	0.000	0.000	0.000	0.000
187	A	420	LEU	0	0.008	0.013	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	421	GLU	-1	-0.892	-0.979	29.203	0.121	0.121	0.000	0.000	0.000	0.000
189	A	422	PHE	0	0.052	0.034	29.171	0.009	0.009	0.000	0.000	0.000	0.000
190	A	423	VAL	0	-0.025	-0.009	25.360	0.000	0.000	0.000	0.000	0.000	0.000
191	A	424	ARG	1	0.857	0.919	28.850	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	425	GLY	0	-0.039	-0.014	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000

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