FMO DATABASE

FMODB ID: 4J9ZN

Calculation Name: 3DLI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DLI

Chain ID: A

ChEMBL ID:

UniProt ID: O30190

Base Structure: X-ray

Registration Date: 2023-09-21

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2816372.810008
FMO2-HF: Nuclear repulsion	2725305.57307
FMO2-HF: Total energy	-91067.236937
FMO2-MP2: Total energy	-91332.582522

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:253:ASP)

Summations of interaction energy for fragment #1(A:253:ASP)

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.
-24.075	-15.008	10.148	-8.305	-10.909	0.088

Interaction energy analysis for fragmet #1(A:253:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.809 / q_NPA : -0.929

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	255	TYR	0	0.036	0.004	1.986	-29.764	-26.787	6.961	-4.690	-5.248	0.055
4	A	256	PHE	0	-0.006	0.004	2.187	-25.967	-21.220	2.857	-3.092	-4.512	0.032
5	A	257	LEU	0	-0.001	-0.009	2.519	-10.818	-9.613	0.332	-0.520	-1.016	0.001
6	A	258	PHE	0	-0.032	-0.002	5.478	-5.866	-5.866	0.000	0.000	0.000	0.000
7	A	259	GLU	-1	-0.810	-0.910	7.227	25.743	25.743	0.000	0.000	0.000	0.000
8	A	260	GLU	-1	-0.874	-0.937	7.327	22.467	22.467	0.000	0.000	0.000	0.000
9	A	261	LYS	1	0.850	0.948	9.599	-24.364	-24.364	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.021	-0.026	11.435	-2.417	-2.417	0.000	0.000	0.000	0.000
11	A	263	ARG	1	0.813	0.916	12.299	-22.604	-22.604	0.000	0.000	0.000	0.000
12	A	264	GLY	0	0.005	-0.002	12.786	-1.790	-1.790	0.000	0.000	0.000	0.000
13	A	265	SER	0	0.031	-0.004	11.937	1.187	1.187	0.000	0.000	0.000	0.000
14	A	266	ARG	1	0.778	0.857	10.505	-22.230	-22.230	0.000	0.000	0.000	0.000
15	A	267	GLU	-1	-0.867	-0.915	13.812	17.678	17.678	0.000	0.000	0.000	0.000
16	A	268	LEU	0	0.003	0.015	16.515	-0.901	-0.901	0.000	0.000	0.000	0.000
17	A	269	VAL	0	0.006	0.003	14.082	-0.946	-0.946	0.000	0.000	0.000	0.000
18	A	270	LYS	1	0.815	0.868	17.238	-16.142	-16.142	0.000	0.000	0.000	0.000
19	A	271	ALA	0	-0.043	-0.023	19.147	-0.796	-0.796	0.000	0.000	0.000	0.000
20	A	272	ARG	1	0.807	0.901	17.833	-16.836	-16.836	0.000	0.000	0.000	0.000
21	A	273	LEU	0	0.010	-0.004	18.139	-0.730	-0.730	0.000	0.000	0.000	0.000
22	A	274	ARG	1	0.839	0.923	22.113	-12.912	-12.912	0.000	0.000	0.000	0.000
23	A	275	ARG	1	0.794	0.899	23.116	-13.410	-13.410	0.000	0.000	0.000	0.000
24	A	276	TYR	0	-0.023	-0.050	22.435	-0.780	-0.780	0.000	0.000	0.000	0.000
25	A	277	ILE	0	0.043	0.034	24.387	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	278	PRO	0	-0.015	-0.017	28.065	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	279	TYR	0	-0.045	-0.014	28.732	-0.534	-0.534	0.000	0.000	0.000	0.000
28	A	280	PHE	0	-0.005	-0.012	25.574	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	281	LYS	1	0.899	0.948	29.647	-9.021	-9.021	0.000	0.000	0.000	0.000
30	A	282	GLY	0	0.035	0.022	30.924	-0.284	-0.284	0.000	0.000	0.000	0.000
31	A	283	CYS	0	-0.063	-0.005	29.415	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	284	ARG	1	0.789	0.861	29.436	-10.209	-10.209	0.000	0.000	0.000	0.000
33	A	285	ARG	1	0.931	0.968	27.803	-9.953	-9.953	0.000	0.000	0.000	0.000
34	A	286	VAL	0	0.031	0.027	24.121	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	287	LEU	0	-0.010	-0.005	21.085	0.239	0.239	0.000	0.000	0.000	0.000
36	A	288	ASP	-1	-0.847	-0.946	17.389	17.023	17.023	0.000	0.000	0.000	0.000
37	A	289	ILE	0	-0.026	-0.034	18.165	0.692	0.692	0.000	0.000	0.000	0.000
38	A	290	GLY	0	-0.004	-0.006	14.203	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	291	CYS	0	-0.026	0.003	13.105	0.652	0.652	0.000	0.000	0.000	0.000
40	A	292	GLY	0	0.087	0.054	9.896	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	293	ARG	1	0.755	0.843	8.325	-28.064	-28.064	0.000	0.000	0.000	0.000
42	A	294	GLY	0	0.070	0.032	10.488	-1.419	-1.419	0.000	0.000	0.000	0.000
43	A	295	GLU	-1	-0.817	-0.915	13.015	21.729	21.729	0.000	0.000	0.000	0.000
44	A	296	PHE	0	0.053	0.017	16.017	-1.240	-1.240	0.000	0.000	0.000	0.000
45	A	297	LEU	0	0.026	0.017	15.848	-0.844	-0.844	0.000	0.000	0.000	0.000
46	A	298	GLU	-1	-0.785	-0.857	16.046	17.273	17.273	0.000	0.000	0.000	0.000
47	A	299	LEU	0	0.004	0.001	18.993	-0.739	-0.739	0.000	0.000	0.000	0.000
48	A	300	CYS	0	-0.084	-0.018	21.767	-0.760	-0.760	0.000	0.000	0.000	0.000
49	A	301	LYS	1	0.892	0.941	20.958	-14.442	-14.442	0.000	0.000	0.000	0.000
50	A	302	GLU	-1	-0.861	-0.910	21.564	13.335	13.335	0.000	0.000	0.000	0.000
51	A	303	GLU	-1	-0.870	-0.945	24.945	10.799	10.799	0.000	0.000	0.000	0.000
52	A	304	GLY	0	-0.050	-0.011	27.304	-0.399	-0.399	0.000	0.000	0.000	0.000
53	A	305	ILE	0	-0.078	-0.038	26.149	-0.360	-0.360	0.000	0.000	0.000	0.000
54	A	306	GLU	-1	-0.874	-0.918	25.759	11.352	11.352	0.000	0.000	0.000	0.000
55	A	307	SER	0	-0.037	-0.043	22.466	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	308	ILE	0	0.000	-0.004	20.715	0.091	0.091	0.000	0.000	0.000	0.000
57	A	309	GLY	0	0.028	0.022	17.277	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	310	VAL	0	-0.033	-0.014	16.676	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	311	ASP	-1	-0.761	-0.902	10.934	28.256	28.256	0.000	0.000	0.000	0.000
60	A	312	ILE	0	0.008	0.006	11.479	-0.823	-0.823	0.000	0.000	0.000	0.000
61	A	313	ASN	0	-0.014	-0.019	4.807	-0.281	-0.232	-0.001	-0.001	-0.047	0.000
62	A	314	GLU	-1	-0.787	-0.897	8.587	25.582	25.582	0.000	0.000	0.000	0.000
63	A	315	ASP	-1	-0.801	-0.898	5.091	40.954	41.043	-0.001	-0.002	-0.086	0.000
64	A	316	MET	0	-0.027	0.013	5.614	-0.769	-0.769	0.000	0.000	0.000	0.000
65	A	317	ILE	0	-0.011	0.001	8.229	-2.989	-2.989	0.000	0.000	0.000	0.000
66	A	318	LYS	1	0.826	0.915	7.953	-34.003	-34.003	0.000	0.000	0.000	0.000
67	A	319	PHE	0	-0.062	-0.027	6.729	-1.899	-1.899	0.000	0.000	0.000	0.000
68	A	320	CYS	0	-0.054	-0.010	9.389	-2.312	-2.312	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.876	-0.948	12.970	19.805	19.805	0.000	0.000	0.000	0.000
70	A	322	GLY	0	-0.028	-0.002	14.155	-1.167	-1.167	0.000	0.000	0.000	0.000
71	A	323	LYS	1	0.815	0.905	13.693	-20.274	-20.274	0.000	0.000	0.000	0.000
72	A	324	PHE	0	-0.016	-0.015	14.805	-1.227	-1.227	0.000	0.000	0.000	0.000
73	A	325	ASN	0	-0.002	0.010	18.085	0.380	0.380	0.000	0.000	0.000	0.000
74	A	326	VAL	0	0.002	0.008	14.521	0.059	0.059	0.000	0.000	0.000	0.000
75	A	327	VAL	0	-0.001	-0.003	17.321	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	328	LYS	1	0.873	0.928	12.068	-24.337	-24.337	0.000	0.000	0.000	0.000
77	A	329	SER	0	-0.037	-0.040	15.550	-1.284	-1.284	0.000	0.000	0.000	0.000
78	A	330	ASP	-1	-0.765	-0.852	16.520	16.493	16.493	0.000	0.000	0.000	0.000
79	A	331	ALA	0	0.047	0.023	18.325	-0.729	-0.729	0.000	0.000	0.000	0.000
80	A	332	ILE	0	-0.033	0.004	19.961	-0.690	-0.690	0.000	0.000	0.000	0.000
81	A	333	GLU	-1	-0.784	-0.900	22.022	12.158	12.158	0.000	0.000	0.000	0.000
82	A	334	TYR	0	0.021	0.018	21.057	-0.533	-0.533	0.000	0.000	0.000	0.000
83	A	335	LEU	0	-0.002	0.000	23.096	-0.618	-0.618	0.000	0.000	0.000	0.000
84	A	336	LYS	1	0.750	0.848	25.661	-12.587	-12.587	0.000	0.000	0.000	0.000
85	A	337	SER	0	-0.092	-0.043	25.461	-0.342	-0.342	0.000	0.000	0.000	0.000
86	A	338	LEU	0	-0.017	0.011	25.596	-0.264	-0.264	0.000	0.000	0.000	0.000
87	A	339	PRO	0	0.008	-0.003	28.998	-0.270	-0.270	0.000	0.000	0.000	0.000
88	A	340	ASP	-1	-0.835	-0.921	31.851	9.739	9.739	0.000	0.000	0.000	0.000
89	A	341	LYS	1	0.814	0.898	34.140	-8.614	-8.614	0.000	0.000	0.000	0.000
90	A	342	TYR	0	0.026	0.031	27.754	-0.274	-0.274	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.006	-0.014	26.291	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	344	ASP	-1	-0.814	-0.919	29.387	9.395	9.395	0.000	0.000	0.000	0.000
93	A	345	GLY	0	0.007	0.007	28.430	-0.262	-0.262	0.000	0.000	0.000	0.000
94	A	346	VAL	0	-0.022	-0.009	23.725	0.245	0.245	0.000	0.000	0.000	0.000
95	A	347	MET	0	0.012	0.023	20.635	-0.672	-0.672	0.000	0.000	0.000	0.000
96	A	348	ILE	0	0.005	-0.002	19.637	0.456	0.456	0.000	0.000	0.000	0.000
97	A	349	SER	0	0.003	-0.012	17.160	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	350	HIS	0	-0.017	-0.014	15.312	1.440	1.440	0.000	0.000	0.000	0.000
99	A	351	PHE	0	0.078	0.044	14.717	1.120	1.120	0.000	0.000	0.000	0.000
100	A	352	VAL	0	0.008	-0.015	16.624	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	353	GLU	-1	-0.769	-0.860	16.864	17.367	17.367	0.000	0.000	0.000	0.000
102	A	354	HIS	1	0.845	0.904	11.904	-23.189	-23.189	0.000	0.000	0.000	0.000
103	A	355	LEU	0	-0.033	0.020	15.822	0.590	0.590	0.000	0.000	0.000	0.000
104	A	356	ASP	-1	-0.882	-0.949	18.441	14.042	14.042	0.000	0.000	0.000	0.000
105	A	357	PRO	0	-0.011	-0.015	20.989	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	358	GLU	-1	-0.890	-0.947	23.920	11.838	11.838	0.000	0.000	0.000	0.000
107	A	359	ARG	1	0.793	0.885	20.595	-14.701	-14.701	0.000	0.000	0.000	0.000
108	A	360	LEU	0	-0.011	-0.004	23.265	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	361	PHE	0	0.027	-0.006	25.307	-0.150	-0.150	0.000	0.000	0.000	0.000
110	A	362	GLU	-1	-0.791	-0.895	26.490	11.725	11.725	0.000	0.000	0.000	0.000
111	A	363	LEU	0	0.038	0.016	21.965	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	364	LEU	0	0.033	0.019	25.544	-0.167	-0.167	0.000	0.000	0.000	0.000
113	A	365	SER	0	0.032	0.008	28.168	-0.413	-0.413	0.000	0.000	0.000	0.000
114	A	366	LEU	0	-0.049	-0.007	26.627	-0.340	-0.340	0.000	0.000	0.000	0.000
115	A	367	CYS	0	-0.029	-0.017	26.059	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	368	TYR	0	-0.023	-0.015	28.591	-0.280	-0.280	0.000	0.000	0.000	0.000
117	A	369	SER	0	-0.062	-0.021	32.241	-0.372	-0.372	0.000	0.000	0.000	0.000
118	A	370	LYS	1	0.847	0.899	28.665	-10.417	-10.417	0.000	0.000	0.000	0.000
119	A	371	MET	0	-0.042	0.020	29.681	0.123	0.123	0.000	0.000	0.000	0.000
120	A	372	LYS	1	0.841	0.922	32.051	-9.599	-9.599	0.000	0.000	0.000	0.000
121	A	373	TYR	0	0.033	0.015	34.932	0.085	0.085	0.000	0.000	0.000	0.000
122	A	374	SER	0	-0.103	-0.063	37.077	0.018	0.018	0.000	0.000	0.000	0.000
123	A	375	SER	0	0.036	0.017	31.877	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	376	TYR	0	0.033	0.015	30.515	-0.346	-0.346	0.000	0.000	0.000	0.000
125	A	377	ILE	0	-0.003	-0.005	26.323	0.245	0.245	0.000	0.000	0.000	0.000
126	A	378	VAL	0	-0.022	-0.008	24.438	-0.364	-0.364	0.000	0.000	0.000	0.000
127	A	379	ILE	0	0.015	0.004	22.608	0.516	0.516	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.775	-0.849	19.911	14.554	14.554	0.000	0.000	0.000	0.000
129	A	381	SER	0	-0.038	-0.035	19.836	0.616	0.616	0.000	0.000	0.000	0.000
130	A	382	PRO	0	0.040	0.024	18.326	-0.628	-0.628	0.000	0.000	0.000	0.000
131	A	383	ASN	0	0.000	0.010	21.210	-0.458	-0.458	0.000	0.000	0.000	0.000
132	A	384	PRO	0	-0.026	0.001	24.947	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	385	THR	0	-0.085	-0.075	26.286	-0.395	-0.395	0.000	0.000	0.000	0.000
134	A	386	SER	0	0.024	0.023	27.886	-0.534	-0.534	0.000	0.000	0.000	0.000
135	A	387	LEU	0	0.017	-0.001	27.333	0.459	0.459	0.000	0.000	0.000	0.000
136	A	388	TYR	0	0.030	0.016	23.825	0.608	0.608	0.000	0.000	0.000	0.000
137	A	389	SER	0	0.008	-0.012	23.023	0.424	0.424	0.000	0.000	0.000	0.000
138	A	390	LEU	0	-0.055	-0.021	22.527	0.651	0.651	0.000	0.000	0.000	0.000
139	A	391	ILE	0	-0.033	-0.021	23.298	0.337	0.337	0.000	0.000	0.000	0.000
140	A	392	ASN	0	0.017	-0.006	19.816	0.745	0.745	0.000	0.000	0.000	0.000
141	A	393	PHE	0	0.017	0.021	18.517	1.076	1.076	0.000	0.000	0.000	0.000
142	A	394	TYR	0	-0.041	-0.026	17.806	0.815	0.815	0.000	0.000	0.000	0.000
143	A	395	ILE	0	-0.012	0.011	14.129	0.395	0.395	0.000	0.000	0.000	0.000
144	A	396	ASP	-1	-0.755	-0.832	11.532	29.383	29.383	0.000	0.000	0.000	0.000
145	A	397	PRO	0	-0.042	-0.031	11.734	-1.073	-1.073	0.000	0.000	0.000	0.000
146	A	398	THR	0	-0.085	-0.065	9.837	-0.220	-0.220	0.000	0.000	0.000	0.000
147	A	399	HIS	0	-0.067	-0.039	13.062	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	400	LYS	1	0.832	0.912	15.835	-18.906	-18.906	0.000	0.000	0.000	0.000
149	A	401	LYS	1	0.935	0.952	19.293	-12.977	-12.977	0.000	0.000	0.000	0.000
150	A	402	PRO	0	0.019	0.021	21.901	0.225	0.225	0.000	0.000	0.000	0.000
151	A	403	VAL	0	0.029	0.024	22.072	-0.572	-0.572	0.000	0.000	0.000	0.000
152	A	404	HIS	0	0.036	0.025	24.597	0.096	0.096	0.000	0.000	0.000	0.000
153	A	405	PRO	0	0.060	0.024	27.562	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	406	GLU	-1	-0.784	-0.896	29.222	8.871	8.871	0.000	0.000	0.000	0.000
155	A	407	THR	0	-0.027	-0.015	28.404	-0.284	-0.284	0.000	0.000	0.000	0.000
156	A	408	LEU	0	0.001	0.011	24.825	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	409	LYS	1	0.856	0.911	29.130	-8.916	-8.916	0.000	0.000	0.000	0.000
158	A	410	PHE	0	-0.006	0.000	32.490	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	411	ILE	0	0.012	0.011	29.236	-0.217	-0.217	0.000	0.000	0.000	0.000
160	A	412	LEU	0	-0.002	-0.004	29.570	-0.200	-0.200	0.000	0.000	0.000	0.000
161	A	413	GLU	-1	-0.876	-0.925	32.629	8.138	8.138	0.000	0.000	0.000	0.000
162	A	414	TYR	0	-0.037	-0.016	35.916	-0.309	-0.309	0.000	0.000	0.000	0.000
163	A	415	LEU	0	-0.045	-0.012	31.795	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	416	GLY	0	-0.020	0.008	35.941	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	417	PHE	0	-0.043	-0.015	30.573	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	418	ARG	1	0.746	0.840	35.915	-8.404	-8.404	0.000	0.000	0.000	0.000
167	A	419	ASP	-1	-0.852	-0.947	35.972	8.370	8.370	0.000	0.000	0.000	0.000
168	A	420	VAL	0	-0.013	0.010	33.223	0.169	0.169	0.000	0.000	0.000	0.000
169	A	421	LYS	1	0.862	0.917	33.452	-9.458	-9.458	0.000	0.000	0.000	0.000
170	A	422	ILE	0	0.003	0.004	29.905	0.324	0.324	0.000	0.000	0.000	0.000
171	A	423	GLU	-1	-0.874	-0.921	29.371	9.608	9.608	0.000	0.000	0.000	0.000
172	A	424	PHE	0	0.015	-0.004	28.117	0.330	0.330	0.000	0.000	0.000	0.000
173	A	425	PHE	0	-0.008	-0.015	25.166	-0.316	-0.316	0.000	0.000	0.000	0.000
174	A	426	GLU	-1	-0.730	-0.857	22.250	13.453	13.453	0.000	0.000	0.000	0.000
175	A	427	GLU	-1	-0.807	-0.869	25.471	9.892	9.892	0.000	0.000	0.000	0.000
176	A	428	CYS	0	-0.007	0.025	27.032	0.226	0.226	0.000	0.000	0.000	0.000
177	A	429	GLU	-1	-0.891	-0.955	26.288	11.097	11.097	0.000	0.000	0.000	0.000
178	A	430	GLU	-1	-0.956	-0.987	28.943	8.910	8.910	0.000	0.000	0.000	0.000
179	A	431	LEU	0	0.000	-0.003	30.360	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	432	THR	0	-0.054	-0.016	27.971	0.152	0.152	0.000	0.000	0.000	0.000
181	A	433	LYS	1	0.771	0.891	30.729	-10.050	-10.050	0.000	0.000	0.000	0.000
182	A	434	LEU	0	-0.018	-0.006	33.717	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	435	ALA	0	0.042	0.021	37.225	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	436	LYS	1	0.806	0.881	39.313	-7.907	-7.907	0.000	0.000	0.000	0.000
185	A	437	ILE	0	-0.021	-0.012	42.803	0.002	0.002	0.000	0.000	0.000	0.000
186	A	438	ASP	-1	-0.861	-0.910	46.175	6.757	6.757	0.000	0.000	0.000	0.000
187	A	439	SER	0	-0.026	-0.037	49.058	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	440	ASN	0	0.006	0.003	52.644	0.007	0.007	0.000	0.000	0.000	0.000
189	A	441	THR	0	-0.037	-0.014	55.997	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	442	VAL	0	-0.023	-0.004	53.583	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	443	SER	0	-0.018	-0.032	56.296	0.035	0.035	0.000	0.000	0.000	0.000
192	A	444	GLU	-1	-0.827	-0.922	54.561	5.838	5.838	0.000	0.000	0.000	0.000
193	A	445	GLU	-1	-0.890	-0.919	53.540	5.735	5.735	0.000	0.000	0.000	0.000
194	A	446	VAL	0	-0.023	-0.015	52.670	0.129	0.129	0.000	0.000	0.000	0.000
195	A	447	ILE	0	0.026	0.011	49.730	0.155	0.155	0.000	0.000	0.000	0.000
196	A	448	ARG	1	0.858	0.920	49.037	-6.098	-6.098	0.000	0.000	0.000	0.000
197	A	449	VAL	0	-0.008	-0.010	48.380	0.161	0.161	0.000	0.000	0.000	0.000
198	A	450	ILE	0	0.007	0.005	46.203	0.169	0.169	0.000	0.000	0.000	0.000
199	A	451	ASN	0	0.055	0.008	44.605	0.353	0.353	0.000	0.000	0.000	0.000
200	A	452	GLU	-1	-0.800	-0.873	43.644	6.866	6.866	0.000	0.000	0.000	0.000
201	A	453	ASN	0	-0.024	-0.015	43.153	0.208	0.208	0.000	0.000	0.000	0.000
202	A	454	ILE	0	0.032	0.023	40.058	0.189	0.189	0.000	0.000	0.000	0.000
203	A	455	GLU	-1	-0.775	-0.860	37.953	8.686	8.686	0.000	0.000	0.000	0.000
204	A	456	LYS	1	0.789	0.878	38.449	-6.879	-6.879	0.000	0.000	0.000	0.000
205	A	457	LEU	0	0.004	0.009	37.549	0.181	0.181	0.000	0.000	0.000	0.000
206	A	458	ASN	0	0.031	0.005	34.932	0.456	0.456	0.000	0.000	0.000	0.000
207	A	459	ARG	1	0.725	0.838	33.542	-8.828	-8.828	0.000	0.000	0.000	0.000
208	A	460	ILE	0	0.010	0.016	33.127	0.226	0.226	0.000	0.000	0.000	0.000
209	A	461	LEU	0	-0.057	-0.014	31.586	0.266	0.266	0.000	0.000	0.000	0.000
210	A	462	PHE	0	0.019	-0.007	29.895	0.377	0.377	0.000	0.000	0.000	0.000
211	A	463	GLY	0	0.069	0.044	30.807	-0.092	-0.092	0.000	0.000	0.000	0.000
212	A	464	PRO	0	-0.065	-0.052	28.017	0.328	0.328	0.000	0.000	0.000	0.000
213	A	465	GLN	0	0.052	0.026	21.999	-0.307	-0.307	0.000	0.000	0.000	0.000
214	A	466	ASP	-1	-0.823	-0.888	20.467	15.971	15.971	0.000	0.000	0.000	0.000
215	A	467	TYR	0	-0.064	-0.055	23.512	-0.872	-0.872	0.000	0.000	0.000	0.000
216	A	468	ALA	0	0.036	0.021	24.005	0.604	0.604	0.000	0.000	0.000	0.000
217	A	469	ILE	0	-0.048	-0.018	26.104	-0.576	-0.576	0.000	0.000	0.000	0.000
218	A	470	ILE	0	-0.001	0.011	27.621	0.336	0.336	0.000	0.000	0.000	0.000
219	A	471	ALA	0	-0.002	0.008	30.089	-0.372	-0.372	0.000	0.000	0.000	0.000
220	A	472	LYS	1	0.902	0.960	31.951	-8.059	-8.059	0.000	0.000	0.000	0.000
221	A	473	LYS	1	0.969	0.990	34.392	-7.948	-7.948	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:253:ASP)