FMO DATABASE

FMODB ID: 523YZ

Calculation Name: 3CGU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CGU

Chain ID: A

ChEMBL ID:

UniProt ID: Q00805

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2376324.353135
FMO2-HF: Nuclear repulsion	2289661.289536
FMO2-HF: Total energy	-86663.063599
FMO2-MP2: Total energy	-86903.700004

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:98:ARG)

Summations of interaction energy for fragment #1(A:98:ARG)

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.
20.816	22.79	-0.011	-0.954	-1.01	0.005

Interaction energy analysis for fragmet #1(A:98:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.972

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	100	VAL	0	-0.028	-0.005	3.827	3.218	5.192	-0.011	-0.954	-1.010	0.005
4	A	101	ARG	1	0.956	0.985	5.964	20.214	20.214	0.000	0.000	0.000	0.000
5	A	102	ILE	0	0.003	-0.006	6.438	2.086	2.086	0.000	0.000	0.000	0.000
6	A	103	LEU	0	-0.014	0.004	8.760	0.260	0.260	0.000	0.000	0.000	0.000
7	A	104	TYR	0	0.007	-0.007	10.598	-0.718	-0.718	0.000	0.000	0.000	0.000
8	A	105	GLN	0	-0.004	0.013	15.039	0.693	0.693	0.000	0.000	0.000	0.000
9	A	106	VAL	0	-0.019	-0.015	18.231	0.667	0.667	0.000	0.000	0.000	0.000
10	A	107	GLY	0	-0.001	0.010	17.992	-0.422	-0.422	0.000	0.000	0.000	0.000
11	A	108	ASP	-1	-0.998	-1.009	13.842	-15.804	-15.804	0.000	0.000	0.000	0.000
12	A	109	SER	0	0.045	0.007	12.572	-1.322	-1.322	0.000	0.000	0.000	0.000
13	A	110	GLU	-1	-0.812	-0.886	12.759	-18.211	-18.211	0.000	0.000	0.000	0.000
14	A	111	GLU	-1	-0.937	-0.971	15.256	-12.775	-12.775	0.000	0.000	0.000	0.000
15	A	112	ASP	-1	-0.858	-0.911	17.461	-13.503	-13.503	0.000	0.000	0.000	0.000
16	A	113	LEU	0	-0.091	-0.027	16.146	0.484	0.484	0.000	0.000	0.000	0.000
17	A	114	PRO	0	0.021	0.022	19.775	0.276	0.276	0.000	0.000	0.000	0.000
18	A	115	VAL	0	-0.026	-0.026	22.003	-0.558	-0.558	0.000	0.000	0.000	0.000
19	A	116	CYS	0	0.023	0.025	18.788	0.666	0.666	0.000	0.000	0.000	0.000
20	A	117	ALA	0	0.035	0.039	24.850	0.244	0.244	0.000	0.000	0.000	0.000
21	A	118	PRO	0	-0.008	-0.041	27.267	-0.341	-0.341	0.000	0.000	0.000	0.000
22	A	119	ASN	0	-0.054	-0.025	27.814	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	120	ALA	0	0.078	0.060	25.391	0.162	0.162	0.000	0.000	0.000	0.000
24	A	121	VAL	0	-0.057	-0.032	20.767	-0.410	-0.410	0.000	0.000	0.000	0.000
25	A	122	CYS	0	0.039	0.000	15.489	0.360	0.360	0.000	0.000	0.000	0.000
26	A	123	SER	0	0.013	0.008	14.991	-0.455	-0.455	0.000	0.000	0.000	0.000
27	A	124	LYS	1	0.847	0.940	16.814	13.876	13.876	0.000	0.000	0.000	0.000
28	A	125	ILE	0	-0.009	-0.005	13.777	-0.688	-0.688	0.000	0.000	0.000	0.000
29	A	126	ASP	-1	-0.829	-0.910	15.695	-13.763	-13.763	0.000	0.000	0.000	0.000
30	A	127	LEU	0	-0.028	-0.038	14.960	-1.218	-1.218	0.000	0.000	0.000	0.000
31	A	128	TYR	0	-0.021	0.003	17.068	0.334	0.334	0.000	0.000	0.000	0.000
32	A	129	GLU	-1	-0.870	-0.933	17.186	-14.383	-14.383	0.000	0.000	0.000	0.000
33	A	130	THR	0	-0.057	-0.030	11.043	-0.985	-0.985	0.000	0.000	0.000	0.000
34	A	131	PRO	0	-0.016	-0.018	11.519	0.328	0.328	0.000	0.000	0.000	0.000
35	A	132	TRP	0	0.005	0.004	10.909	-1.960	-1.960	0.000	0.000	0.000	0.000
36	A	133	ILE	0	-0.008	-0.010	9.593	1.498	1.498	0.000	0.000	0.000	0.000
37	A	134	GLU	-1	-0.787	-0.890	11.954	-15.175	-15.175	0.000	0.000	0.000	0.000
38	A	135	ARG	1	0.730	0.829	12.090	19.100	19.100	0.000	0.000	0.000	0.000
39	A	136	GLN	0	-0.079	-0.060	15.248	1.167	1.167	0.000	0.000	0.000	0.000
40	A	138	ARG	1	0.968	0.986	17.674	12.816	12.816	0.000	0.000	0.000	0.000
41	A	139	CYS	0	0.023	-0.009	19.546	0.026	0.026	0.000	0.000	0.000	0.000
42	A	140	PRO	0	0.041	0.038	21.582	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	141	ASP	-1	-0.917	-0.934	22.789	-13.282	-13.282	0.000	0.000	0.000	0.000
44	A	142	GLY	0	-0.012	-0.027	24.320	0.550	0.550	0.000	0.000	0.000	0.000
45	A	143	ARG	1	0.805	0.890	22.030	12.725	12.725	0.000	0.000	0.000	0.000
46	A	144	THR	0	0.083	0.029	16.246	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	261	PRO	0	-0.032	-0.005	14.697	-1.289	-1.289	0.000	0.000	0.000	0.000
48	A	262	SER	0	0.038	0.002	10.608	0.227	0.227	0.000	0.000	0.000	0.000
49	A	263	SER	0	-0.012	0.012	11.816	-1.690	-1.690	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.081	0.039	10.522	1.337	1.337	0.000	0.000	0.000	0.000
51	A	265	GLY	0	-0.020	-0.006	13.937	1.229	1.229	0.000	0.000	0.000	0.000
52	A	266	VAL	0	-0.038	-0.045	16.532	0.105	0.105	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.861	-0.941	17.654	-14.811	-14.811	0.000	0.000	0.000	0.000
54	A	268	ASP	-1	-0.812	-0.877	17.118	-16.904	-16.904	0.000	0.000	0.000	0.000
55	A	269	GLY	0	0.032	0.028	19.190	0.447	0.447	0.000	0.000	0.000	0.000
56	A	270	HIS	0	-0.054	-0.042	19.978	0.976	0.976	0.000	0.000	0.000	0.000
57	A	271	THR	0	-0.024	0.001	19.397	-0.404	-0.404	0.000	0.000	0.000	0.000
58	A	272	ILE	0	-0.019	-0.006	21.722	0.584	0.584	0.000	0.000	0.000	0.000
59	A	273	ALA	0	-0.005	0.001	22.979	-0.406	-0.406	0.000	0.000	0.000	0.000
60	A	274	ASP	-1	-0.761	-0.898	23.699	-10.539	-10.539	0.000	0.000	0.000	0.000
61	A	275	LYS	1	0.773	0.874	24.757	10.612	10.612	0.000	0.000	0.000	0.000
62	A	276	THR	0	0.035	0.025	21.129	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	277	ARG	1	0.834	0.897	20.077	12.558	12.558	0.000	0.000	0.000	0.000
64	A	278	HIS	1	0.792	0.908	17.641	16.717	16.717	0.000	0.000	0.000	0.000
65	A	279	TYR	0	0.043	0.027	19.363	-0.385	-0.385	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.797	0.895	16.057	18.860	18.860	0.000	0.000	0.000	0.000
67	A	281	MET	0	0.038	0.020	19.764	0.356	0.356	0.000	0.000	0.000	0.000
68	A	283	GLN	0	0.027	0.025	22.463	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	284	PRO	0	0.028	0.008	24.853	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	285	VAL	0	0.033	0.010	24.526	0.535	0.535	0.000	0.000	0.000	0.000
71	A	286	HIS	0	0.015	-0.008	27.159	0.633	0.633	0.000	0.000	0.000	0.000
72	A	287	LYS	1	0.869	0.940	29.418	11.018	11.018	0.000	0.000	0.000	0.000
73	A	288	LEU	0	0.029	0.040	28.515	0.304	0.304	0.000	0.000	0.000	0.000
74	A	289	PRO	0	0.042	0.030	32.475	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	290	VAL	0	-0.003	-0.004	33.967	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	291	CYS	0	-0.093	-0.044	32.761	0.444	0.444	0.000	0.000	0.000	0.000
77	A	292	LYS	1	0.896	0.941	37.844	7.782	7.782	0.000	0.000	0.000	0.000
78	A	293	HIS	0	0.026	0.034	41.307	0.248	0.248	0.000	0.000	0.000	0.000
79	A	294	PHE	0	-0.022	-0.022	41.868	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	295	ARG	1	0.807	0.880	39.398	7.814	7.814	0.000	0.000	0.000	0.000
81	A	296	ASP	-1	-0.763	-0.864	38.745	-7.666	-7.666	0.000	0.000	0.000	0.000
82	A	297	TYR	0	-0.051	-0.053	35.674	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	298	THR	0	-0.018	-0.026	31.762	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	299	TRP	0	0.043	0.007	27.412	-0.299	-0.299	0.000	0.000	0.000	0.000
85	A	300	THR	0	-0.047	-0.006	31.228	0.266	0.266	0.000	0.000	0.000	0.000
86	A	301	LEU	0	-0.008	-0.007	25.913	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	302	THR	0	0.010	-0.002	29.453	0.458	0.458	0.000	0.000	0.000	0.000
88	A	303	THR	0	0.000	-0.001	29.121	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	304	ALA	0	0.059	0.009	30.272	0.319	0.319	0.000	0.000	0.000	0.000
90	A	305	ALA	0	-0.014	-0.002	31.252	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	306	GLU	-1	-0.931	-0.966	32.273	-8.083	-8.083	0.000	0.000	0.000	0.000
92	A	307	LEU	0	-0.033	-0.005	28.436	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	308	ASN	0	-0.019	-0.002	24.702	0.041	0.041	0.000	0.000	0.000	0.000
94	A	309	VAL	0	0.034	0.017	22.701	-0.427	-0.427	0.000	0.000	0.000	0.000
95	A	310	THR	0	-0.059	-0.027	24.109	0.488	0.488	0.000	0.000	0.000	0.000
96	A	311	GLU	-1	-0.837	-0.924	24.639	-11.075	-11.075	0.000	0.000	0.000	0.000
97	A	312	GLN	0	-0.041	-0.021	24.615	0.163	0.163	0.000	0.000	0.000	0.000
98	A	313	ILE	0	0.017	0.014	26.537	-0.316	-0.316	0.000	0.000	0.000	0.000
99	A	314	VAL	0	-0.031	-0.039	26.788	0.226	0.226	0.000	0.000	0.000	0.000
100	A	315	HIS	0	-0.014	-0.011	29.773	0.112	0.112	0.000	0.000	0.000	0.000
101	A	317	ARG	1	0.850	0.932	29.441	9.959	9.959	0.000	0.000	0.000	0.000
102	A	318	CYS	0	0.072	0.039	32.024	0.117	0.117	0.000	0.000	0.000	0.000
103	A	319	PRO	0	0.007	0.002	32.650	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	320	ARG	1	0.975	0.979	31.074	9.579	9.579	0.000	0.000	0.000	0.000
105	A	321	ASN	0	-0.020	-0.020	31.681	0.175	0.175	0.000	0.000	0.000	0.000
106	A	322	SER	0	-0.031	0.013	32.844	0.244	0.244	0.000	0.000	0.000	0.000
107	A	323	VAL	0	0.033	0.012	30.477	-0.314	-0.314	0.000	0.000	0.000	0.000
108	A	324	THR	0	-0.001	0.000	29.080	0.417	0.417	0.000	0.000	0.000	0.000
109	A	325	TYR	0	-0.031	-0.008	31.856	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	326	LEU	0	0.044	0.033	31.966	0.099	0.099	0.000	0.000	0.000	0.000
111	A	327	THR	0	-0.076	-0.051	34.057	0.261	0.261	0.000	0.000	0.000	0.000
112	A	328	LYS	1	0.923	0.966	36.952	7.463	7.463	0.000	0.000	0.000	0.000
113	A	329	ARG	1	0.909	0.971	35.457	7.616	7.616	0.000	0.000	0.000	0.000
114	A	330	GLU	-1	-0.905	-0.943	37.606	-7.432	-7.432	0.000	0.000	0.000	0.000
115	A	331	PRO	0	0.057	0.019	37.999	-0.214	-0.214	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.023	0.007	34.052	0.052	0.052	0.000	0.000	0.000	0.000
117	A	333	GLY	0	0.004	-0.015	38.013	0.024	0.024	0.000	0.000	0.000	0.000
118	A	334	ASN	0	-0.035	-0.012	41.423	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	335	ASP	-1	-0.900	-0.942	39.404	-7.366	-7.366	0.000	0.000	0.000	0.000
120	A	336	SER	0	0.009	0.005	36.331	-0.135	-0.135	0.000	0.000	0.000	0.000
121	A	337	PRO	0	0.032	0.031	37.594	0.053	0.053	0.000	0.000	0.000	0.000
122	A	338	GLY	0	0.057	0.014	35.222	-0.242	-0.242	0.000	0.000	0.000	0.000
123	A	339	TYR	0	-0.071	-0.047	34.448	0.283	0.283	0.000	0.000	0.000	0.000
124	A	340	ARG	1	0.818	0.900	33.737	7.772	7.772	0.000	0.000	0.000	0.000
125	A	341	TYR	0	0.021	0.005	31.502	0.300	0.300	0.000	0.000	0.000	0.000
126	A	342	LEU	0	0.007	0.009	32.878	-0.230	-0.230	0.000	0.000	0.000	0.000
127	A	343	PHE	0	0.028	0.015	29.582	0.105	0.105	0.000	0.000	0.000	0.000
128	A	344	ALA	0	0.011	0.001	33.740	0.099	0.099	0.000	0.000	0.000	0.000
129	A	346	SER	0	0.040	0.031	35.699	0.233	0.233	0.000	0.000	0.000	0.000
130	A	347	PRO	0	-0.039	-0.020	37.663	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	348	LEU	0	0.045	0.034	39.348	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	349	THR	0	0.005	0.005	40.825	0.061	0.061	0.000	0.000	0.000	0.000
133	A	350	ARG	1	0.936	0.964	44.490	6.734	6.734	0.000	0.000	0.000	0.000
134	A	351	LEU	0	0.053	0.018	46.294	0.159	0.159	0.000	0.000	0.000	0.000
135	A	352	ARG	1	0.952	0.978	49.229	5.866	5.866	0.000	0.000	0.000	0.000
136	A	353	CYS	0	-0.037	0.008	42.860	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	354	GLN	0	0.007	-0.001	50.863	0.230	0.230	0.000	0.000	0.000	0.000
138	A	355	ARG	1	1.033	1.003	51.634	5.382	5.382	0.000	0.000	0.000	0.000
139	A	356	LYS	1	0.951	0.969	49.427	6.113	6.113	0.000	0.000	0.000	0.000
140	A	357	GLN	0	0.026	0.022	47.100	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	358	PRO	0	0.020	0.012	43.598	0.089	0.089	0.000	0.000	0.000	0.000
142	A	359	CYS	0	0.003	-0.011	45.516	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	360	LYS	1	0.862	0.928	41.578	7.069	7.069	0.000	0.000	0.000	0.000
144	A	361	LEU	0	0.006	0.008	37.674	0.106	0.106	0.000	0.000	0.000	0.000
145	A	362	PHE	0	-0.016	-0.001	37.464	-0.135	-0.135	0.000	0.000	0.000	0.000
146	A	363	THR	0	-0.020	-0.019	31.546	0.027	0.027	0.000	0.000	0.000	0.000
147	A	364	VAL	0	0.006	0.009	33.111	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	365	ARG	1	0.901	0.928	26.596	10.719	10.719	0.000	0.000	0.000	0.000
149	A	366	LYS	1	0.881	0.928	28.917	9.355	9.355	0.000	0.000	0.000	0.000
150	A	367	ARG	1	0.798	0.896	22.146	12.080	12.080	0.000	0.000	0.000	0.000
151	A	368	GLN	0	0.009	-0.003	23.298	-0.243	-0.243	0.000	0.000	0.000	0.000
152	A	369	GLU	-1	-0.936	-0.955	25.985	-9.417	-9.417	0.000	0.000	0.000	0.000
153	A	370	PHE	0	-0.019	-0.014	28.335	0.355	0.355	0.000	0.000	0.000	0.000
154	A	371	LEU	0	-0.011	0.003	25.468	0.078	0.078	0.000	0.000	0.000	0.000
155	A	372	ASP	-1	-0.802	-0.882	28.622	-9.448	-9.448	0.000	0.000	0.000	0.000
156	A	373	GLU	-1	-0.788	-0.860	26.567	-11.156	-11.156	0.000	0.000	0.000	0.000
157	A	374	VAL	0	0.012	-0.006	30.367	0.058	0.058	0.000	0.000	0.000	0.000
158	A	375	ASN	0	-0.077	-0.023	29.541	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	376	ILE	0	0.022	0.007	33.469	0.207	0.207	0.000	0.000	0.000	0.000
160	A	377	ASN	0	0.012	0.011	34.254	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	378	SER	0	0.020	-0.005	38.168	0.247	0.247	0.000	0.000	0.000	0.000
162	A	379	LEU	0	-0.058	-0.017	39.382	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	381	GLN	0	-0.016	0.004	46.518	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	382	CYS	0	-0.030	-0.035	48.775	0.072	0.072	0.000	0.000	0.000	0.000
165	A	383	PRO	0	-0.005	0.001	51.871	0.023	0.023	0.000	0.000	0.000	0.000
166	A	384	LYS	1	0.980	0.972	55.552	5.642	5.642	0.000	0.000	0.000	0.000
167	A	385	GLY	0	0.064	0.037	58.186	0.042	0.042	0.000	0.000	0.000	0.000
168	A	386	HIS	0	-0.038	-0.019	54.671	0.038	0.038	0.000	0.000	0.000	0.000
169	A	387	ARG	1	0.847	0.932	51.796	5.710	5.710	0.000	0.000	0.000	0.000
170	A	389	PRO	0	0.015	0.024	46.248	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	390	SER	0	-0.062	-0.042	44.720	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	391	HIS	0	0.055	0.023	41.969	-0.306	-0.306	0.000	0.000	0.000	0.000
173	A	392	HIS	0	0.047	0.009	38.236	0.162	0.162	0.000	0.000	0.000	0.000
174	A	393	THR	0	0.010	0.012	42.134	0.093	0.093	0.000	0.000	0.000	0.000
175	A	394	GLN	0	0.025	0.036	44.463	0.049	0.049	0.000	0.000	0.000	0.000
176	A	395	SER	0	0.055	0.023	47.412	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	396	GLY	0	0.022	-0.004	50.001	0.005	0.005	0.000	0.000	0.000	0.000
178	A	397	VAL	0	-0.050	-0.034	43.468	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	398	ILE	0	-0.021	0.005	44.532	0.071	0.071	0.000	0.000	0.000	0.000
180	A	399	ALA	0	0.016	-0.004	40.960	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	400	GLY	0	-0.029	-0.015	40.071	0.131	0.131	0.000	0.000	0.000	0.000
182	A	401	GLU	-1	-0.841	-0.913	35.958	-7.756	-7.756	0.000	0.000	0.000	0.000
183	A	402	SER	0	-0.013	-0.039	34.749	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	403	PHE	0	-0.004	-0.009	26.724	0.090	0.090	0.000	0.000	0.000	0.000
185	A	404	LEU	0	0.076	0.015	29.893	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	405	GLU	-1	-0.942	-0.941	23.007	-12.293	-12.293	0.000	0.000	0.000	0.000
187	A	406	ASP	-1	-0.802	-0.879	23.745	-12.318	-12.318	0.000	0.000	0.000	0.000
188	A	407	ASN	0	-0.046	-0.020	25.731	0.307	0.307	0.000	0.000	0.000	0.000
189	A	408	ILE	0	-0.047	-0.024	28.057	0.133	0.133	0.000	0.000	0.000	0.000
190	A	409	GLN	0	0.040	0.051	30.579	0.169	0.169	0.000	0.000	0.000	0.000
191	A	410	THR	0	-0.055	-0.039	34.316	0.060	0.060	0.000	0.000	0.000	0.000
192	A	411	TYR	0	0.033	0.024	36.671	0.152	0.152	0.000	0.000	0.000	0.000
193	A	412	SER	0	0.016	0.012	40.234	-0.178	-0.178	0.000	0.000	0.000	0.000
194	A	413	GLY	0	0.022	0.020	42.742	0.138	0.138	0.000	0.000	0.000	0.000
195	A	414	TYR	0	-0.021	-0.026	45.522	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	416	MET	0	0.050	0.031	51.553	0.066	0.066	0.000	0.000	0.000	0.000
197	A	417	ALA	0	0.035	0.008	53.822	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	418	ASN	0	-0.027	-0.029	56.789	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	419	ASP	-1	-0.886	-0.915	57.275	-5.291	-5.291	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:ARG)