FMO DATABASE

FMODB ID: 6Y8KZ

Calculation Name: 3M6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M6C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPE9

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:

Apendix: None

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1994754.520403
FMO2-HF: Nuclear repulsion	1923539.944442
FMO2-HF: Total energy	-71214.575961
FMO2-MP2: Total energy	-71427.592249

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:184:GLU)

Summations of interaction energy for fragment #1(A:184:GLU)

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.
100.721	104.112	2.653	-2.528	-3.516	0.003

Interaction energy analysis for fragmet #1(A:184:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.941

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	186	GLU	-1	-0.934	-0.963	1.879	28.722	32.049	2.652	-2.548	-3.430	0.003
4	A	187	PHE	0	-0.065	-0.030	3.635	-1.999	-1.935	0.001	0.020	-0.086	0.000
5	A	188	THR	0	-0.015	-0.005	6.724	-0.909	-0.909	0.000	0.000	0.000	0.000
6	A	189	GLU	-1	-0.878	-0.945	10.141	16.376	16.376	0.000	0.000	0.000	0.000
7	A	190	GLY	0	0.012	0.006	13.256	-0.824	-0.824	0.000	0.000	0.000	0.000
8	A	191	ILE	0	-0.039	-0.003	13.390	0.939	0.939	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.038	0.015	14.152	-0.898	-0.898	0.000	0.000	0.000	0.000
10	A	193	PHE	0	-0.051	-0.058	15.272	0.453	0.453	0.000	0.000	0.000	0.000
11	A	194	ASP	-1	-0.800	-0.892	16.649	15.592	15.592	0.000	0.000	0.000	0.000
12	A	195	LYS	1	0.780	0.877	19.504	-12.785	-12.785	0.000	0.000	0.000	0.000
13	A	196	GLY	0	0.073	0.075	22.999	0.269	0.269	0.000	0.000	0.000	0.000
14	A	197	PHE	0	-0.066	-0.032	25.256	-0.286	-0.286	0.000	0.000	0.000	0.000
15	A	198	LEU	0	-0.028	-0.018	28.642	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	199	SER	0	-0.013	-0.017	31.515	-0.329	-0.329	0.000	0.000	0.000	0.000
17	A	200	ALA	0	0.043	0.020	33.052	0.147	0.147	0.000	0.000	0.000	0.000
18	A	201	TYR	0	-0.046	-0.027	34.089	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	202	PHE	0	0.011	-0.002	31.933	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	203	VAL	0	-0.069	-0.005	30.671	0.189	0.189	0.000	0.000	0.000	0.000
21	A	204	THR	0	-0.033	-0.033	30.578	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	205	ASP	-1	-0.880	-0.912	29.370	9.886	9.886	0.000	0.000	0.000	0.000
23	A	206	PHE	0	0.025	-0.009	30.603	0.170	0.170	0.000	0.000	0.000	0.000
24	A	207	ASP	-1	-0.934	-0.957	31.263	9.094	9.094	0.000	0.000	0.000	0.000
25	A	208	ASN	0	-0.076	-0.051	26.168	0.481	0.481	0.000	0.000	0.000	0.000
26	A	209	GLN	0	-0.066	-0.030	26.793	0.416	0.416	0.000	0.000	0.000	0.000
27	A	210	GLN	0	0.017	0.000	23.967	0.346	0.346	0.000	0.000	0.000	0.000
28	A	211	ALA	0	-0.006	0.010	27.418	-0.395	-0.395	0.000	0.000	0.000	0.000
29	A	212	VAL	0	0.014	0.014	25.862	0.419	0.419	0.000	0.000	0.000	0.000
30	A	213	LEU	0	-0.055	-0.036	26.646	-0.567	-0.567	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.822	-0.909	26.023	11.876	11.876	0.000	0.000	0.000	0.000
32	A	215	ASP	-1	-0.844	-0.917	27.409	9.503	9.503	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.019	0.007	26.718	-0.395	-0.395	0.000	0.000	0.000	0.000
34	A	217	LEU	0	0.029	0.008	28.048	0.188	0.188	0.000	0.000	0.000	0.000
35	A	218	ILE	0	-0.012	-0.017	23.991	0.045	0.045	0.000	0.000	0.000	0.000
36	A	219	LEU	0	0.011	0.019	28.089	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	220	LEU	0	0.006	0.012	24.141	0.208	0.208	0.000	0.000	0.000	0.000
38	A	221	HIS	0	-0.029	-0.025	28.011	-0.368	-0.368	0.000	0.000	0.000	0.000
39	A	222	GLN	0	0.044	0.021	27.168	0.437	0.437	0.000	0.000	0.000	0.000
40	A	223	ASP	-1	-0.811	-0.907	30.133	8.643	8.643	0.000	0.000	0.000	0.000
41	A	224	LYS	1	0.775	0.869	32.393	-8.160	-8.160	0.000	0.000	0.000	0.000
42	A	225	ILE	0	0.006	0.010	32.974	-0.222	-0.222	0.000	0.000	0.000	0.000
43	A	226	SER	0	0.016	-0.007	36.423	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	227	SER	0	-0.012	-0.035	39.928	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	228	LEU	0	0.063	0.036	41.641	0.095	0.095	0.000	0.000	0.000	0.000
46	A	229	PRO	0	-0.004	-0.016	43.342	0.040	0.040	0.000	0.000	0.000	0.000
47	A	230	ASP	-1	-0.823	-0.869	40.625	6.851	6.851	0.000	0.000	0.000	0.000
48	A	231	LEU	0	0.047	0.020	36.518	0.086	0.086	0.000	0.000	0.000	0.000
49	A	232	LEU	0	-0.015	-0.003	39.900	0.108	0.108	0.000	0.000	0.000	0.000
50	A	233	PRO	0	0.050	0.026	42.231	0.045	0.045	0.000	0.000	0.000	0.000
51	A	234	LEU	0	-0.008	0.005	34.722	0.021	0.021	0.000	0.000	0.000	0.000
52	A	235	LEU	0	-0.004	-0.011	36.999	0.129	0.129	0.000	0.000	0.000	0.000
53	A	236	GLU	-1	-0.925	-0.968	39.420	6.627	6.627	0.000	0.000	0.000	0.000
54	A	237	LYS	1	0.831	0.925	39.452	-7.255	-7.255	0.000	0.000	0.000	0.000
55	A	238	VAL	0	0.040	0.018	35.222	0.049	0.049	0.000	0.000	0.000	0.000
56	A	239	ALA	0	0.001	0.014	37.819	0.073	0.073	0.000	0.000	0.000	0.000
57	A	240	GLY	0	-0.025	-0.004	40.172	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	241	THR	0	-0.062	-0.052	36.777	0.035	0.035	0.000	0.000	0.000	0.000
59	A	242	GLY	0	-0.040	-0.016	38.201	0.075	0.075	0.000	0.000	0.000	0.000
60	A	243	LYS	1	0.795	0.900	30.528	-9.419	-9.419	0.000	0.000	0.000	0.000
61	A	244	PRO	0	-0.036	-0.008	30.704	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	245	LEU	0	-0.008	-0.011	31.357	0.145	0.145	0.000	0.000	0.000	0.000
63	A	246	LEU	0	0.003	0.005	24.518	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	247	ILE	0	-0.016	-0.013	28.975	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	248	VAL	0	0.000	0.002	24.014	0.110	0.110	0.000	0.000	0.000	0.000
66	A	249	ALA	0	0.019	0.019	27.362	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.886	-0.931	28.055	9.434	9.434	0.000	0.000	0.000	0.000
68	A	251	ASP	-1	-0.794	-0.912	29.816	9.046	9.046	0.000	0.000	0.000	0.000
69	A	252	VAL	0	0.012	0.016	32.026	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	253	GLU	-1	-0.793	-0.901	34.553	8.052	8.052	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.024	0.003	37.849	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.863	-0.939	41.376	6.660	6.660	0.000	0.000	0.000	0.000
73	A	256	ALA	0	-0.021	0.015	38.451	0.008	0.008	0.000	0.000	0.000	0.000
74	A	257	LEU	0	-0.001	0.010	35.205	0.079	0.079	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.017	0.012	38.328	0.052	0.052	0.000	0.000	0.000	0.000
76	A	259	THR	0	-0.009	-0.027	41.531	0.032	0.032	0.000	0.000	0.000	0.000
77	A	260	LEU	0	0.020	0.028	34.202	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	261	VAL	0	0.023	0.005	37.062	0.076	0.076	0.000	0.000	0.000	0.000
79	A	262	VAL	0	0.000	-0.001	38.789	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	263	ASN	0	-0.018	-0.009	40.169	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	264	ALA	0	0.063	0.057	35.988	0.017	0.017	0.000	0.000	0.000	0.000
82	A	265	ILE	0	-0.009	-0.004	37.888	0.019	0.019	0.000	0.000	0.000	0.000
83	A	266	ARG	1	0.829	0.892	40.290	-6.729	-6.729	0.000	0.000	0.000	0.000
84	A	267	LYS	1	0.842	0.926	36.653	-7.920	-7.920	0.000	0.000	0.000	0.000
85	A	268	THR	0	-0.015	-0.016	39.970	0.038	0.038	0.000	0.000	0.000	0.000
86	A	269	LEU	0	0.026	0.013	35.977	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	270	LYS	1	0.845	0.932	31.047	-9.378	-9.378	0.000	0.000	0.000	0.000
88	A	271	ALA	0	0.028	0.015	32.749	0.157	0.157	0.000	0.000	0.000	0.000
89	A	272	VAL	0	-0.002	-0.004	28.393	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	273	ALA	0	0.015	0.018	30.409	0.029	0.029	0.000	0.000	0.000	0.000
91	A	274	VAL	0	0.005	-0.001	24.396	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	275	LYS	1	0.832	0.914	26.614	-9.482	-9.482	0.000	0.000	0.000	0.000
93	A	276	GLY	0	0.072	0.036	24.342	0.407	0.407	0.000	0.000	0.000	0.000
94	A	277	PRO	0	-0.025	-0.009	19.807	-0.200	-0.200	0.000	0.000	0.000	0.000
95	A	278	TYR	0	-0.034	-0.033	15.122	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	279	PHE	0	0.045	0.013	22.186	-0.458	-0.458	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.047	0.013	24.080	0.268	0.268	0.000	0.000	0.000	0.000
98	A	281	ASP	-1	-0.821	-0.910	24.757	10.220	10.220	0.000	0.000	0.000	0.000
99	A	282	ARG	1	0.833	0.899	15.359	-15.030	-15.030	0.000	0.000	0.000	0.000
100	A	283	ARG	1	0.755	0.884	20.843	-9.495	-9.495	0.000	0.000	0.000	0.000
101	A	284	LYS	1	0.896	0.938	23.228	-9.625	-9.625	0.000	0.000	0.000	0.000
102	A	285	ALA	0	0.044	0.016	20.398	0.087	0.087	0.000	0.000	0.000	0.000
103	A	286	PHE	0	0.024	0.007	15.229	0.362	0.362	0.000	0.000	0.000	0.000
104	A	287	LEU	0	0.010	0.005	19.790	0.189	0.189	0.000	0.000	0.000	0.000
105	A	288	GLU	-1	-0.831	-0.907	21.805	11.446	11.446	0.000	0.000	0.000	0.000
106	A	289	ASP	-1	-0.783	-0.857	16.666	14.848	14.848	0.000	0.000	0.000	0.000
107	A	290	LEU	0	0.025	0.010	18.700	0.228	0.228	0.000	0.000	0.000	0.000
108	A	291	ALA	0	-0.029	0.007	20.257	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	292	VAL	0	-0.023	-0.013	18.360	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	293	VAL	0	-0.022	-0.014	15.816	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	294	THR	0	-0.048	-0.045	19.109	-0.148	-0.148	0.000	0.000	0.000	0.000
112	A	295	GLY	0	0.006	0.020	22.434	-0.338	-0.338	0.000	0.000	0.000	0.000
113	A	296	GLY	0	0.026	0.022	24.796	-0.399	-0.399	0.000	0.000	0.000	0.000
114	A	297	GLN	0	-0.079	-0.046	26.469	0.003	0.003	0.000	0.000	0.000	0.000
115	A	298	VAL	0	-0.020	-0.010	25.568	-0.164	-0.164	0.000	0.000	0.000	0.000
116	A	299	VAL	0	0.013	0.005	28.522	-0.212	-0.212	0.000	0.000	0.000	0.000
117	A	300	ASN	0	0.014	-0.042	30.485	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	301	PRO	0	0.016	0.006	32.929	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	302	ASP	-1	-0.933	-0.942	33.590	8.088	8.088	0.000	0.000	0.000	0.000
120	A	303	ALA	0	-0.071	-0.030	33.150	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	304	GLY	0	-0.009	-0.004	35.264	-0.094	-0.094	0.000	0.000	0.000	0.000
122	A	305	MET	0	-0.041	0.022	32.801	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	306	VAL	0	0.035	0.010	37.315	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	307	LEU	0	-0.013	-0.020	35.388	0.013	0.013	0.000	0.000	0.000	0.000
125	A	308	ARG	1	0.824	0.897	38.416	-6.687	-6.687	0.000	0.000	0.000	0.000
126	A	309	GLU	-1	-0.970	-0.980	40.908	6.803	6.803	0.000	0.000	0.000	0.000
127	A	310	VAL	0	-0.004	0.009	35.797	0.003	0.003	0.000	0.000	0.000	0.000
128	A	311	GLY	0	-0.015	-0.028	37.249	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	312	LEU	0	0.002	-0.015	34.976	0.188	0.188	0.000	0.000	0.000	0.000
130	A	313	GLU	-1	-0.848	-0.911	33.272	8.255	8.255	0.000	0.000	0.000	0.000
131	A	314	VAL	0	-0.024	-0.011	31.948	0.194	0.194	0.000	0.000	0.000	0.000
132	A	315	LEU	0	-0.062	-0.020	30.140	0.230	0.230	0.000	0.000	0.000	0.000
133	A	316	GLY	0	0.071	0.041	26.047	0.057	0.057	0.000	0.000	0.000	0.000
134	A	317	SER	0	-0.091	-0.055	25.615	-0.297	-0.297	0.000	0.000	0.000	0.000
135	A	318	ALA	0	0.052	0.010	22.389	0.471	0.471	0.000	0.000	0.000	0.000
136	A	319	ARG	1	0.785	0.906	19.142	-14.521	-14.521	0.000	0.000	0.000	0.000
137	A	320	ARG	1	0.892	0.935	22.050	-12.641	-12.641	0.000	0.000	0.000	0.000
138	A	321	VAL	0	-0.008	-0.002	22.232	0.414	0.414	0.000	0.000	0.000	0.000
139	A	322	VAL	0	-0.016	-0.004	21.351	-0.439	-0.439	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.004	0.005	22.289	0.330	0.330	0.000	0.000	0.000	0.000
141	A	324	SER	0	0.022	-0.004	21.634	-0.628	-0.628	0.000	0.000	0.000	0.000
142	A	325	LYS	1	0.870	0.911	24.641	-10.983	-10.983	0.000	0.000	0.000	0.000
143	A	326	ASP	-1	-0.882	-0.935	22.837	11.139	11.139	0.000	0.000	0.000	0.000
144	A	327	ASP	-1	-0.904	-0.932	19.001	14.259	14.259	0.000	0.000	0.000	0.000
145	A	328	THR	0	0.033	-0.001	19.987	-0.794	-0.794	0.000	0.000	0.000	0.000
146	A	329	VAL	0	0.000	0.004	16.282	0.669	0.669	0.000	0.000	0.000	0.000
147	A	330	ILE	0	-0.037	-0.014	18.254	-0.796	-0.796	0.000	0.000	0.000	0.000
148	A	331	VAL	0	0.032	0.011	17.496	0.792	0.792	0.000	0.000	0.000	0.000
149	A	332	ASP	-1	-0.756	-0.879	18.254	14.317	14.317	0.000	0.000	0.000	0.000
150	A	333	GLY	0	0.036	0.021	19.414	-0.764	-0.764	0.000	0.000	0.000	0.000
151	A	334	GLY	0	0.018	-0.004	21.219	0.278	0.278	0.000	0.000	0.000	0.000
152	A	335	GLY	0	0.005	0.016	20.969	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	336	THR	0	-0.019	-0.021	21.804	0.275	0.275	0.000	0.000	0.000	0.000
154	A	337	ALA	0	0.057	0.013	19.356	0.330	0.330	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.908	-0.951	19.052	11.892	11.892	0.000	0.000	0.000	0.000
156	A	339	ALA	0	0.011	0.017	20.379	0.229	0.229	0.000	0.000	0.000	0.000
157	A	340	VAL	0	0.068	0.026	14.917	0.255	0.255	0.000	0.000	0.000	0.000
158	A	341	ALA	0	0.000	0.006	15.656	0.690	0.690	0.000	0.000	0.000	0.000
159	A	342	ASN	0	-0.043	-0.047	16.366	0.703	0.703	0.000	0.000	0.000	0.000
160	A	343	ARG	1	0.782	0.886	16.668	-13.105	-13.105	0.000	0.000	0.000	0.000
161	A	344	ALA	0	0.048	0.011	12.362	0.376	0.376	0.000	0.000	0.000	0.000
162	A	345	LYS	1	0.849	0.931	13.566	-12.967	-12.967	0.000	0.000	0.000	0.000
163	A	346	HIS	0	-0.050	-0.029	15.800	0.024	0.024	0.000	0.000	0.000	0.000
164	A	347	LEU	0	0.019	-0.002	13.125	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	348	ARG	1	0.953	0.982	9.936	-19.049	-19.049	0.000	0.000	0.000	0.000
166	A	349	ALA	0	0.013	0.012	13.387	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	350	GLU	-1	-0.848	-0.910	16.820	12.240	12.240	0.000	0.000	0.000	0.000
168	A	351	ILE	0	-0.046	-0.030	10.533	-0.113	-0.113	0.000	0.000	0.000	0.000
169	A	352	ASP	-1	-0.916	-0.964	13.956	17.397	17.397	0.000	0.000	0.000	0.000
170	A	353	LYS	1	0.798	0.897	16.220	-13.248	-13.248	0.000	0.000	0.000	0.000
171	A	354	SER	0	-0.043	-0.006	16.933	-0.828	-0.828	0.000	0.000	0.000	0.000
172	A	355	ASP	-1	-0.915	-0.960	18.209	13.017	13.017	0.000	0.000	0.000	0.000
173	A	356	SER	0	-0.041	-0.059	18.929	-0.212	-0.212	0.000	0.000	0.000	0.000
174	A	357	ASP	-1	-0.804	-0.883	15.491	17.903	17.903	0.000	0.000	0.000	0.000
175	A	358	TRP	0	0.044	0.028	14.713	1.223	1.223	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.823	-0.894	15.707	14.244	14.244	0.000	0.000	0.000	0.000
177	A	360	ARG	1	0.810	0.891	12.790	-17.674	-17.674	0.000	0.000	0.000	0.000
178	A	361	GLU	-1	-0.840	-0.893	10.833	21.086	21.086	0.000	0.000	0.000	0.000
179	A	362	LYS	1	0.708	0.828	11.576	-16.740	-16.740	0.000	0.000	0.000	0.000
180	A	363	LEU	0	-0.024	-0.012	13.317	-0.343	-0.343	0.000	0.000	0.000	0.000
181	A	364	GLY	0	0.035	0.021	9.068	0.254	0.254	0.000	0.000	0.000	0.000
182	A	365	GLU	-1	-0.762	-0.833	8.477	18.252	18.252	0.000	0.000	0.000	0.000
183	A	366	ARG	1	0.820	0.887	10.063	-14.999	-14.999	0.000	0.000	0.000	0.000
184	A	367	LEU	0	-0.017	-0.004	8.551	-0.377	-0.377	0.000	0.000	0.000	0.000
185	A	368	ALA	0	0.011	0.003	6.301	0.095	0.095	0.000	0.000	0.000	0.000
186	A	369	LYS	1	0.848	0.916	7.899	-17.707	-17.707	0.000	0.000	0.000	0.000
187	A	370	LEU	0	-0.061	-0.028	11.349	-0.679	-0.679	0.000	0.000	0.000	0.000
188	A	371	ALA	0	-0.016	-0.016	8.879	-0.729	-0.729	0.000	0.000	0.000	0.000
189	A	372	GLY	0	0.045	0.038	10.989	0.010	0.010	0.000	0.000	0.000	0.000
190	A	373	GLY	0	-0.026	-0.012	12.017	-0.774	-0.774	0.000	0.000	0.000	0.000
191	A	374	VAL	0	-0.049	-0.021	15.340	-0.918	-0.918	0.000	0.000	0.000	0.000
192	A	375	ALA	0	-0.023	-0.002	17.019	0.610	0.610	0.000	0.000	0.000	0.000
193	A	376	VAL	0	0.000	0.009	15.552	0.028	0.028	0.000	0.000	0.000	0.000
194	A	377	ILE	0	-0.082	-0.037	19.006	-1.004	-1.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:GLU)