FMO DATABASE

FMODB ID: 4936N

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	OptH
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	-2375081.244353
FMO2-HF: Nuclear repulsion	2288419.891774
FMO2-HF: Total energy	-86661.352579
FMO2-MP2: Total energy	-86902.120457

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.
16.805	18.762	-0.013	-0.978	-0.966	0.004

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 : 0.967 / q_NPA : 0.977

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	-0.044	-0.018	3.838	2.101	4.058	-0.013	-0.978	-0.966	0.004
4	A	101	ARG	1	0.955	0.987	5.985	19.856	19.856	0.000	0.000	0.000	0.000
5	A	102	ILE	0	0.002	-0.005	6.494	2.090	2.090	0.000	0.000	0.000	0.000
6	A	103	LEU	0	-0.002	0.006	8.776	0.070	0.070	0.000	0.000	0.000	0.000
7	A	104	TYR	0	0.001	-0.013	10.382	-0.665	-0.665	0.000	0.000	0.000	0.000
8	A	105	GLN	0	0.010	0.018	15.052	0.593	0.593	0.000	0.000	0.000	0.000
9	A	106	VAL	0	-0.027	-0.025	18.234	0.649	0.649	0.000	0.000	0.000	0.000
10	A	107	GLY	0	-0.017	0.005	18.002	-0.399	-0.399	0.000	0.000	0.000	0.000
11	A	108	ASP	-1	-0.999	-1.011	13.845	-15.762	-15.762	0.000	0.000	0.000	0.000
12	A	109	SER	0	0.033	-0.001	12.638	-1.219	-1.219	0.000	0.000	0.000	0.000
13	A	110	GLU	-1	-0.862	-0.954	12.510	-18.267	-18.267	0.000	0.000	0.000	0.000
14	A	111	GLU	-1	-0.961	-0.987	15.273	-12.506	-12.506	0.000	0.000	0.000	0.000
15	A	112	ASP	-1	-0.811	-0.870	17.640	-13.272	-13.272	0.000	0.000	0.000	0.000
16	A	113	LEU	0	-0.104	-0.036	16.134	0.484	0.484	0.000	0.000	0.000	0.000
17	A	114	PRO	0	0.042	0.021	19.793	0.268	0.268	0.000	0.000	0.000	0.000
18	A	115	VAL	0	-0.040	-0.030	22.025	-0.545	-0.545	0.000	0.000	0.000	0.000
19	A	116	CYS	0	0.015	0.032	18.839	0.631	0.631	0.000	0.000	0.000	0.000
20	A	117	ALA	0	0.047	0.040	24.831	0.233	0.233	0.000	0.000	0.000	0.000
21	A	118	PRO	0	-0.013	-0.040	27.235	-0.321	-0.321	0.000	0.000	0.000	0.000
22	A	119	ASN	0	-0.046	-0.020	27.821	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	120	ALA	0	0.084	0.059	25.354	0.167	0.167	0.000	0.000	0.000	0.000
24	A	121	VAL	0	-0.058	-0.035	20.799	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	122	CYS	0	0.018	-0.003	15.452	0.406	0.406	0.000	0.000	0.000	0.000
26	A	123	SER	0	0.030	0.017	14.969	-0.433	-0.433	0.000	0.000	0.000	0.000
27	A	124	LYS	1	0.928	0.981	16.827	13.187	13.187	0.000	0.000	0.000	0.000
28	A	125	ILE	0	0.005	0.011	14.060	-0.578	-0.578	0.000	0.000	0.000	0.000
29	A	126	ASP	-1	-0.886	-0.935	15.702	-13.847	-13.847	0.000	0.000	0.000	0.000
30	A	127	LEU	0	-0.021	-0.040	14.744	-1.098	-1.098	0.000	0.000	0.000	0.000
31	A	128	TYR	0	-0.031	-0.004	17.044	0.352	0.352	0.000	0.000	0.000	0.000
32	A	129	GLU	-1	-0.856	-0.928	17.026	-14.158	-14.158	0.000	0.000	0.000	0.000
33	A	130	THR	0	-0.084	-0.044	10.978	-0.936	-0.936	0.000	0.000	0.000	0.000
34	A	131	PRO	0	-0.011	-0.013	11.398	0.393	0.393	0.000	0.000	0.000	0.000
35	A	132	TRP	0	0.012	0.001	10.885	-1.925	-1.925	0.000	0.000	0.000	0.000
36	A	133	ILE	0	-0.017	-0.013	9.661	1.544	1.544	0.000	0.000	0.000	0.000
37	A	134	GLU	-1	-0.864	-0.939	11.974	-15.088	-15.088	0.000	0.000	0.000	0.000
38	A	135	ARG	1	0.763	0.879	12.375	18.478	18.478	0.000	0.000	0.000	0.000
39	A	136	GLN	0	-0.064	-0.046	15.271	1.051	1.051	0.000	0.000	0.000	0.000
40	A	138	ARG	1	0.976	0.996	17.754	12.412	12.412	0.000	0.000	0.000	0.000
41	A	139	CYS	0	0.036	-0.002	19.521	0.088	0.088	0.000	0.000	0.000	0.000
42	A	140	PRO	0	0.045	0.043	21.555	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	141	ASP	-1	-0.922	-0.920	22.153	-13.192	-13.192	0.000	0.000	0.000	0.000
44	A	142	GLY	0	0.004	-0.048	24.252	0.529	0.529	0.000	0.000	0.000	0.000
45	A	143	ARG	1	0.846	0.919	21.997	11.987	11.987	0.000	0.000	0.000	0.000
46	A	144	THR	0	0.086	0.038	16.048	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	261	PRO	0	-0.022	0.005	14.673	-1.226	-1.226	0.000	0.000	0.000	0.000
48	A	262	SER	0	0.045	-0.001	10.515	0.128	0.128	0.000	0.000	0.000	0.000
49	A	263	SER	0	-0.018	0.008	11.853	-1.416	-1.416	0.000	0.000	0.000	0.000
50	A	264	LEU	0	0.085	0.038	10.536	1.237	1.237	0.000	0.000	0.000	0.000
51	A	265	GLY	0	-0.023	-0.003	14.384	1.122	1.122	0.000	0.000	0.000	0.000
52	A	266	VAL	0	-0.030	-0.047	17.357	0.080	0.080	0.000	0.000	0.000	0.000
53	A	267	GLU	-1	-0.903	-0.958	18.686	-13.573	-13.573	0.000	0.000	0.000	0.000
54	A	268	ASP	-1	-0.814	-0.900	17.817	-16.039	-16.039	0.000	0.000	0.000	0.000
55	A	269	GLY	0	0.044	0.035	19.873	0.418	0.418	0.000	0.000	0.000	0.000
56	A	270	HIS	0	-0.108	-0.056	20.143	0.782	0.782	0.000	0.000	0.000	0.000
57	A	271	THR	0	-0.027	0.005	19.676	-0.396	-0.396	0.000	0.000	0.000	0.000
58	A	272	ILE	0	-0.019	-0.006	21.810	0.550	0.550	0.000	0.000	0.000	0.000
59	A	273	ALA	0	-0.009	-0.003	22.988	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	274	ASP	-1	-0.826	-0.937	23.699	-10.454	-10.454	0.000	0.000	0.000	0.000
61	A	275	LYS	1	0.860	0.940	24.757	10.262	10.262	0.000	0.000	0.000	0.000
62	A	276	THR	0	0.040	-0.003	21.014	-0.186	-0.186	0.000	0.000	0.000	0.000
63	A	277	ARG	1	0.896	0.990	20.154	12.242	12.242	0.000	0.000	0.000	0.000
64	A	278	HIS	1	0.808	0.915	18.110	15.949	15.949	0.000	0.000	0.000	0.000
65	A	279	TYR	0	0.048	0.028	19.390	-0.344	-0.344	0.000	0.000	0.000	0.000
66	A	280	LYS	1	0.826	0.925	15.859	18.103	18.103	0.000	0.000	0.000	0.000
67	A	281	MET	0	0.029	0.012	19.733	0.341	0.341	0.000	0.000	0.000	0.000
68	A	283	GLN	0	-0.025	-0.020	22.437	-0.221	-0.221	0.000	0.000	0.000	0.000
69	A	284	PRO	0	0.026	0.011	24.926	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	285	VAL	0	0.043	0.010	24.700	0.525	0.525	0.000	0.000	0.000	0.000
71	A	286	HIS	0	-0.025	-0.029	27.282	0.547	0.547	0.000	0.000	0.000	0.000
72	A	287	LYS	1	0.903	0.966	29.524	10.654	10.654	0.000	0.000	0.000	0.000
73	A	288	LEU	0	0.013	0.032	28.523	0.288	0.288	0.000	0.000	0.000	0.000
74	A	289	PRO	0	0.043	0.035	32.448	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	290	VAL	0	-0.001	0.000	34.495	-0.198	-0.198	0.000	0.000	0.000	0.000
76	A	291	CYS	0	-0.086	-0.045	32.724	0.448	0.448	0.000	0.000	0.000	0.000
77	A	292	LYS	1	0.917	0.943	37.813	7.546	7.546	0.000	0.000	0.000	0.000
78	A	293	HIS	0	0.024	0.035	41.277	0.223	0.223	0.000	0.000	0.000	0.000
79	A	294	PHE	0	-0.023	-0.026	41.897	-0.176	-0.176	0.000	0.000	0.000	0.000
80	A	295	ARG	1	0.822	0.919	39.518	7.662	7.662	0.000	0.000	0.000	0.000
81	A	296	ASP	-1	-0.782	-0.870	38.933	-7.462	-7.462	0.000	0.000	0.000	0.000
82	A	297	TYR	0	-0.055	-0.052	35.708	-0.137	-0.137	0.000	0.000	0.000	0.000
83	A	298	THR	0	-0.028	-0.025	31.316	-0.123	-0.123	0.000	0.000	0.000	0.000
84	A	299	TRP	0	0.031	-0.002	27.434	-0.272	-0.272	0.000	0.000	0.000	0.000
85	A	300	THR	0	-0.063	-0.021	31.251	0.244	0.244	0.000	0.000	0.000	0.000
86	A	301	LEU	0	-0.015	-0.001	25.788	-0.187	-0.187	0.000	0.000	0.000	0.000
87	A	302	THR	0	0.006	-0.002	29.471	0.433	0.433	0.000	0.000	0.000	0.000
88	A	303	THR	0	-0.004	0.002	29.140	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	304	ALA	0	0.073	0.013	30.285	0.310	0.310	0.000	0.000	0.000	0.000
90	A	305	ALA	0	-0.020	-0.007	31.265	-0.157	-0.157	0.000	0.000	0.000	0.000
91	A	306	GLU	-1	-0.935	-0.968	32.283	-8.053	-8.053	0.000	0.000	0.000	0.000
92	A	307	LEU	0	-0.025	-0.003	28.460	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	308	ASN	0	-0.022	-0.004	24.586	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	309	VAL	0	0.070	0.038	22.868	-0.406	-0.406	0.000	0.000	0.000	0.000
95	A	310	THR	0	-0.090	-0.036	24.157	0.463	0.463	0.000	0.000	0.000	0.000
96	A	311	GLU	-1	-0.870	-0.936	24.660	-10.768	-10.768	0.000	0.000	0.000	0.000
97	A	312	GLN	0	-0.028	-0.018	24.981	0.225	0.225	0.000	0.000	0.000	0.000
98	A	313	ILE	0	0.019	0.014	26.564	-0.310	-0.310	0.000	0.000	0.000	0.000
99	A	314	VAL	0	-0.027	-0.042	26.796	0.215	0.215	0.000	0.000	0.000	0.000
100	A	315	HIS	0	-0.001	-0.002	29.797	0.109	0.109	0.000	0.000	0.000	0.000
101	A	317	ARG	1	0.916	0.957	29.316	9.644	9.644	0.000	0.000	0.000	0.000
102	A	318	CYS	0	0.046	0.025	31.990	0.117	0.117	0.000	0.000	0.000	0.000
103	A	319	PRO	0	0.007	0.002	32.917	-0.220	-0.220	0.000	0.000	0.000	0.000
104	A	320	ARG	1	0.987	0.984	31.869	9.364	9.364	0.000	0.000	0.000	0.000
105	A	321	ASN	0	-0.016	-0.025	32.120	0.182	0.182	0.000	0.000	0.000	0.000
106	A	322	SER	0	-0.042	0.026	33.053	0.222	0.222	0.000	0.000	0.000	0.000
107	A	323	VAL	0	0.055	0.013	30.310	-0.295	-0.295	0.000	0.000	0.000	0.000
108	A	324	THR	0	-0.013	-0.009	29.247	0.381	0.381	0.000	0.000	0.000	0.000
109	A	325	TYR	0	-0.045	-0.047	31.878	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	326	LEU	0	0.042	0.029	31.824	0.084	0.084	0.000	0.000	0.000	0.000
111	A	327	THR	0	-0.091	-0.052	34.078	0.258	0.258	0.000	0.000	0.000	0.000
112	A	328	LYS	1	0.970	0.981	36.973	7.249	7.249	0.000	0.000	0.000	0.000
113	A	329	ARG	1	0.949	1.001	35.575	7.582	7.582	0.000	0.000	0.000	0.000
114	A	330	GLU	-1	-0.956	-0.972	37.634	-7.279	-7.279	0.000	0.000	0.000	0.000
115	A	331	PRO	0	0.040	0.012	38.018	-0.214	-0.214	0.000	0.000	0.000	0.000
116	A	332	ILE	0	-0.040	0.009	34.333	0.039	0.039	0.000	0.000	0.000	0.000
117	A	333	GLY	0	-0.019	-0.031	38.033	0.030	0.030	0.000	0.000	0.000	0.000
118	A	334	ASN	0	-0.034	0.003	41.443	-0.094	-0.094	0.000	0.000	0.000	0.000
119	A	335	ASP	-1	-0.908	-0.959	39.920	-7.182	-7.182	0.000	0.000	0.000	0.000
120	A	336	SER	0	0.012	0.006	36.333	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	337	PRO	0	0.039	0.032	37.367	0.058	0.058	0.000	0.000	0.000	0.000
122	A	338	GLY	0	0.049	0.006	35.221	-0.241	-0.241	0.000	0.000	0.000	0.000
123	A	339	TYR	0	-0.045	-0.035	34.464	0.208	0.208	0.000	0.000	0.000	0.000
124	A	340	ARG	1	0.937	0.978	33.755	7.744	7.744	0.000	0.000	0.000	0.000
125	A	341	TYR	0	0.003	-0.005	31.509	0.299	0.299	0.000	0.000	0.000	0.000
126	A	342	LEU	0	0.016	0.009	32.900	-0.226	-0.226	0.000	0.000	0.000	0.000
127	A	343	PHE	0	0.029	0.017	29.784	0.092	0.092	0.000	0.000	0.000	0.000
128	A	344	ALA	0	0.031	0.013	33.764	0.096	0.096	0.000	0.000	0.000	0.000
129	A	346	SER	0	0.007	0.008	35.698	0.213	0.213	0.000	0.000	0.000	0.000
130	A	347	PRO	0	-0.052	-0.029	37.663	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	348	LEU	0	0.062	0.039	39.730	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	349	THR	0	-0.015	0.002	40.876	0.063	0.063	0.000	0.000	0.000	0.000
133	A	350	ARG	1	0.973	0.985	44.541	6.623	6.623	0.000	0.000	0.000	0.000
134	A	351	LEU	0	0.060	0.018	46.294	0.154	0.154	0.000	0.000	0.000	0.000
135	A	352	ARG	1	0.917	0.954	49.229	5.792	5.792	0.000	0.000	0.000	0.000
136	A	353	CYS	0	-0.014	0.021	42.860	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	354	GLN	0	0.069	0.032	50.899	0.135	0.135	0.000	0.000	0.000	0.000
138	A	355	ARG	1	1.025	1.002	51.656	5.355	5.355	0.000	0.000	0.000	0.000
139	A	356	LYS	1	0.951	0.970	49.361	6.072	6.072	0.000	0.000	0.000	0.000
140	A	357	GLN	0	-0.005	-0.006	46.915	-0.140	-0.140	0.000	0.000	0.000	0.000
141	A	358	PRO	0	0.027	0.019	43.617	0.087	0.087	0.000	0.000	0.000	0.000
142	A	359	CYS	0	0.012	-0.006	45.537	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	360	LYS	1	0.913	0.957	41.537	7.060	7.060	0.000	0.000	0.000	0.000
144	A	361	LEU	0	0.011	0.015	38.000	0.099	0.099	0.000	0.000	0.000	0.000
145	A	362	PHE	0	-0.021	-0.006	37.442	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	363	THR	0	-0.027	-0.023	31.506	0.008	0.008	0.000	0.000	0.000	0.000
147	A	364	VAL	0	0.009	0.013	33.088	-0.142	-0.142	0.000	0.000	0.000	0.000
148	A	365	ARG	1	0.957	0.977	26.414	10.599	10.599	0.000	0.000	0.000	0.000
149	A	366	LYS	1	0.990	0.996	28.896	9.158	9.158	0.000	0.000	0.000	0.000
150	A	367	ARG	1	0.824	0.923	22.290	11.787	11.787	0.000	0.000	0.000	0.000
151	A	368	GLN	0	0.007	-0.005	23.513	-0.222	-0.222	0.000	0.000	0.000	0.000
152	A	369	GLU	-1	-0.951	-0.959	25.965	-9.451	-9.451	0.000	0.000	0.000	0.000
153	A	370	PHE	0	-0.017	-0.013	28.322	0.350	0.350	0.000	0.000	0.000	0.000
154	A	371	LEU	0	-0.016	0.003	25.335	0.052	0.052	0.000	0.000	0.000	0.000
155	A	372	ASP	-1	-0.872	-0.933	28.601	-9.257	-9.257	0.000	0.000	0.000	0.000
156	A	373	GLU	-1	-0.856	-0.928	26.614	-10.980	-10.980	0.000	0.000	0.000	0.000
157	A	374	VAL	0	0.004	-0.007	30.344	0.061	0.061	0.000	0.000	0.000	0.000
158	A	375	ASN	0	-0.089	-0.038	29.560	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	376	ILE	0	0.023	0.003	33.446	0.228	0.228	0.000	0.000	0.000	0.000
160	A	377	ASN	0	-0.004	0.001	34.324	0.039	0.039	0.000	0.000	0.000	0.000
161	A	378	SER	0	0.007	-0.012	38.144	0.253	0.253	0.000	0.000	0.000	0.000
162	A	379	LEU	0	-0.060	-0.019	39.639	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	381	GLN	0	-0.065	-0.024	46.518	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	382	CYS	0	-0.016	-0.017	48.780	0.074	0.074	0.000	0.000	0.000	0.000
165	A	383	PRO	0	-0.009	-0.009	51.847	0.029	0.029	0.000	0.000	0.000	0.000
166	A	384	LYS	1	0.979	0.975	55.534	5.577	5.577	0.000	0.000	0.000	0.000
167	A	385	GLY	0	0.062	0.033	58.162	0.041	0.041	0.000	0.000	0.000	0.000
168	A	386	HIS	0	-0.037	-0.016	54.586	0.029	0.029	0.000	0.000	0.000	0.000
169	A	387	ARG	1	0.906	0.966	51.774	5.681	5.681	0.000	0.000	0.000	0.000
170	A	389	PRO	0	0.019	0.022	46.202	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	390	SER	0	-0.069	-0.041	44.670	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	391	HIS	0	0.050	0.025	41.944	-0.291	-0.291	0.000	0.000	0.000	0.000
173	A	392	HIS	0	0.043	0.007	37.894	0.119	0.119	0.000	0.000	0.000	0.000
174	A	393	THR	0	0.012	0.016	42.111	0.046	0.046	0.000	0.000	0.000	0.000
175	A	394	GLN	0	0.007	0.015	44.441	0.047	0.047	0.000	0.000	0.000	0.000
176	A	395	SER	0	0.036	0.015	47.389	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	396	GLY	0	0.036	-0.002	49.978	0.006	0.006	0.000	0.000	0.000	0.000
178	A	397	VAL	0	-0.038	-0.030	43.403	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	398	ILE	0	-0.026	0.005	44.083	0.068	0.068	0.000	0.000	0.000	0.000
180	A	399	ALA	0	0.010	-0.010	40.927	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	400	GLY	0	-0.039	-0.020	40.085	0.129	0.129	0.000	0.000	0.000	0.000
182	A	401	GLU	-1	-0.903	-0.955	35.969	-7.596	-7.596	0.000	0.000	0.000	0.000
183	A	402	SER	0	-0.021	-0.037	34.751	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	403	PHE	0	-0.010	-0.010	27.063	0.032	0.032	0.000	0.000	0.000	0.000
185	A	404	LEU	0	0.079	0.008	29.906	-0.209	-0.209	0.000	0.000	0.000	0.000
186	A	405	GLU	-1	-0.960	-0.951	23.021	-12.037	-12.037	0.000	0.000	0.000	0.000
187	A	406	ASP	-1	-0.814	-0.899	23.786	-11.960	-11.960	0.000	0.000	0.000	0.000
188	A	407	ASN	0	-0.043	-0.027	25.744	0.330	0.330	0.000	0.000	0.000	0.000
189	A	408	ILE	0	-0.060	-0.031	28.067	0.131	0.131	0.000	0.000	0.000	0.000
190	A	409	GLN	0	0.038	0.046	30.591	0.121	0.121	0.000	0.000	0.000	0.000
191	A	410	THR	0	-0.058	-0.036	34.395	0.063	0.063	0.000	0.000	0.000	0.000
192	A	411	TYR	0	0.037	0.024	36.686	0.149	0.149	0.000	0.000	0.000	0.000
193	A	412	SER	0	0.013	0.003	40.249	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	413	GLY	0	0.016	0.018	42.759	0.130	0.130	0.000	0.000	0.000	0.000
195	A	414	TYR	0	-0.033	-0.030	45.499	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	416	MET	0	0.059	0.036	51.529	0.054	0.054	0.000	0.000	0.000	0.000
197	A	417	ALA	0	0.022	0.002	53.798	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	418	ASN	0	-0.036	-0.031	56.763	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	419	ASP	-1	-0.931	-0.937	57.369	-5.205	-5.205	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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