FMO DATABASE

FMODB ID: 2N89R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1987018.944819
FMO2-HF: Nuclear repulsion	1915804.980298
FMO2-HF: Total energy	-71213.964521
FMO2-MP2: Total energy	-71426.96014

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.
103.768	108.3	3.818	-3.73	-4.621	0.012

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 : -0.939

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	-0.942	-0.963	1.790	30.685	35.255	3.819	-3.848	-4.542	0.013
4	A	187	PHE	0	-0.059	-0.033	3.488	-2.489	-2.527	-0.001	0.118	-0.079	-0.001
5	A	188	THR	0	-0.031	-0.010	6.416	-0.934	-0.934	0.000	0.000	0.000	0.000
6	A	189	GLU	-1	-0.931	-0.980	9.791	16.738	16.738	0.000	0.000	0.000	0.000
7	A	190	GLY	0	0.020	0.010	12.723	-0.738	-0.738	0.000	0.000	0.000	0.000
8	A	191	ILE	0	-0.034	0.001	13.255	0.932	0.932	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.057	0.016	14.366	-0.926	-0.926	0.000	0.000	0.000	0.000
10	A	193	PHE	0	-0.076	-0.066	15.447	0.547	0.547	0.000	0.000	0.000	0.000
11	A	194	ASP	-1	-0.846	-0.908	17.044	15.635	15.635	0.000	0.000	0.000	0.000
12	A	195	LYS	1	0.809	0.911	19.600	-12.529	-12.529	0.000	0.000	0.000	0.000
13	A	196	GLY	0	0.078	0.066	22.946	0.276	0.276	0.000	0.000	0.000	0.000
14	A	197	PHE	0	-0.073	-0.035	25.256	-0.326	-0.326	0.000	0.000	0.000	0.000
15	A	198	LEU	0	-0.014	-0.009	28.593	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	199	SER	0	-0.013	-0.015	31.487	-0.318	-0.318	0.000	0.000	0.000	0.000
17	A	200	ALA	0	0.046	0.020	32.988	0.170	0.170	0.000	0.000	0.000	0.000
18	A	201	TYR	0	-0.040	-0.026	34.311	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	202	PHE	0	0.002	-0.004	32.073	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	203	VAL	0	-0.056	-0.001	30.743	0.209	0.209	0.000	0.000	0.000	0.000
21	A	204	THR	0	-0.026	-0.022	30.637	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	205	ASP	-1	-0.849	-0.915	29.509	9.828	9.828	0.000	0.000	0.000	0.000
23	A	206	PHE	0	0.003	-0.022	30.570	0.234	0.234	0.000	0.000	0.000	0.000
24	A	207	ASP	-1	-0.949	-0.947	30.954	9.131	9.131	0.000	0.000	0.000	0.000
25	A	208	ASN	0	-0.096	-0.065	25.997	0.487	0.487	0.000	0.000	0.000	0.000
26	A	209	GLN	0	-0.079	-0.033	27.000	0.376	0.376	0.000	0.000	0.000	0.000
27	A	210	GLN	0	0.049	0.018	23.559	0.303	0.303	0.000	0.000	0.000	0.000
28	A	211	ALA	0	-0.029	-0.005	27.281	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	212	VAL	0	0.019	0.020	25.641	0.383	0.383	0.000	0.000	0.000	0.000
30	A	213	LEU	0	-0.083	-0.051	26.635	-0.582	-0.582	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.852	-0.923	26.136	11.879	11.879	0.000	0.000	0.000	0.000
32	A	215	ASP	-1	-0.844	-0.919	27.149	9.613	9.613	0.000	0.000	0.000	0.000
33	A	216	ALA	0	-0.021	-0.008	27.200	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	217	LEU	0	0.019	0.010	28.238	0.189	0.189	0.000	0.000	0.000	0.000
35	A	218	ILE	0	-0.017	-0.027	24.200	0.038	0.038	0.000	0.000	0.000	0.000
36	A	219	LEU	0	0.024	0.026	28.368	-0.095	-0.095	0.000	0.000	0.000	0.000
37	A	220	LEU	0	0.002	0.011	24.433	0.147	0.147	0.000	0.000	0.000	0.000
38	A	221	HIS	0	-0.026	-0.024	28.257	-0.334	-0.334	0.000	0.000	0.000	0.000
39	A	222	GLN	0	0.048	0.022	27.509	0.383	0.383	0.000	0.000	0.000	0.000
40	A	223	ASP	-1	-0.789	-0.899	30.272	8.662	8.662	0.000	0.000	0.000	0.000
41	A	224	LYS	1	0.825	0.909	32.622	-8.223	-8.223	0.000	0.000	0.000	0.000
42	A	225	ILE	0	0.007	0.007	33.381	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	226	SER	0	0.022	-0.005	36.732	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	227	SER	0	0.006	0.000	40.042	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	228	LEU	0	0.062	0.032	41.761	0.109	0.109	0.000	0.000	0.000	0.000
46	A	229	PRO	0	-0.003	-0.018	43.547	0.052	0.052	0.000	0.000	0.000	0.000
47	A	230	ASP	-1	-0.812	-0.906	41.187	7.002	7.002	0.000	0.000	0.000	0.000
48	A	231	LEU	0	0.039	0.020	36.795	0.099	0.099	0.000	0.000	0.000	0.000
49	A	232	LEU	0	-0.030	-0.012	40.378	0.108	0.108	0.000	0.000	0.000	0.000
50	A	233	PRO	0	0.064	0.037	42.622	0.036	0.036	0.000	0.000	0.000	0.000
51	A	234	LEU	0	-0.002	0.006	35.088	0.012	0.012	0.000	0.000	0.000	0.000
52	A	235	LEU	0	0.012	-0.001	37.028	0.121	0.121	0.000	0.000	0.000	0.000
53	A	236	GLU	-1	-0.931	-0.965	39.620	6.617	6.617	0.000	0.000	0.000	0.000
54	A	237	LYS	1	0.863	0.931	39.779	-7.278	-7.278	0.000	0.000	0.000	0.000
55	A	238	VAL	0	0.027	0.007	35.102	0.048	0.048	0.000	0.000	0.000	0.000
56	A	239	ALA	0	-0.015	0.008	37.923	0.078	0.078	0.000	0.000	0.000	0.000
57	A	240	GLY	0	-0.031	-0.005	40.147	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	241	THR	0	-0.080	-0.065	36.664	0.045	0.045	0.000	0.000	0.000	0.000
59	A	242	GLY	0	-0.027	-0.006	38.068	0.059	0.059	0.000	0.000	0.000	0.000
60	A	243	LYS	1	0.781	0.894	30.517	-9.451	-9.451	0.000	0.000	0.000	0.000
61	A	244	PRO	0	-0.041	-0.014	30.423	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	245	LEU	0	0.003	-0.004	31.214	0.129	0.129	0.000	0.000	0.000	0.000
63	A	246	LEU	0	0.009	0.009	24.316	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	247	ILE	0	-0.022	-0.020	28.845	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	248	VAL	0	0.012	0.012	24.192	0.121	0.121	0.000	0.000	0.000	0.000
66	A	249	ALA	0	0.025	0.013	27.513	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.893	-0.925	28.700	9.310	9.310	0.000	0.000	0.000	0.000
68	A	251	ASP	-1	-0.782	-0.912	30.271	9.097	9.097	0.000	0.000	0.000	0.000
69	A	252	VAL	0	-0.014	0.014	32.165	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	253	GLU	-1	-0.877	-0.954	34.679	7.912	7.912	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.038	0.016	38.055	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.878	-0.955	41.640	6.675	6.675	0.000	0.000	0.000	0.000
73	A	256	ALA	0	-0.034	-0.003	38.954	0.002	0.002	0.000	0.000	0.000	0.000
74	A	257	LEU	0	0.002	0.007	35.379	0.080	0.080	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.029	0.024	38.530	0.069	0.069	0.000	0.000	0.000	0.000
76	A	259	THR	0	-0.001	-0.002	41.674	0.035	0.035	0.000	0.000	0.000	0.000
77	A	260	LEU	0	0.036	0.033	34.284	0.000	0.000	0.000	0.000	0.000	0.000
78	A	261	VAL	0	0.010	-0.008	37.303	0.081	0.081	0.000	0.000	0.000	0.000
79	A	262	VAL	0	0.015	0.001	38.963	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	263	ASN	0	-0.015	-0.014	40.522	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	264	ALA	0	0.034	0.040	36.314	0.030	0.030	0.000	0.000	0.000	0.000
82	A	265	ILE	0	-0.052	-0.024	38.271	0.048	0.048	0.000	0.000	0.000	0.000
83	A	266	ARG	1	0.832	0.907	40.579	-6.737	-6.737	0.000	0.000	0.000	0.000
84	A	267	LYS	1	0.935	0.974	36.287	-8.091	-8.091	0.000	0.000	0.000	0.000
85	A	268	THR	0	-0.030	-0.020	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	269	LEU	0	0.024	0.003	36.132	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	270	LYS	1	0.838	0.935	31.008	-9.444	-9.444	0.000	0.000	0.000	0.000
88	A	271	ALA	0	0.034	0.017	32.596	0.143	0.143	0.000	0.000	0.000	0.000
89	A	272	VAL	0	0.001	0.002	28.473	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	273	ALA	0	0.002	0.019	30.233	0.090	0.090	0.000	0.000	0.000	0.000
91	A	274	VAL	0	-0.007	-0.014	24.317	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	275	LYS	1	0.832	0.916	26.990	-9.606	-9.606	0.000	0.000	0.000	0.000
93	A	276	GLY	0	0.051	0.015	24.426	0.434	0.434	0.000	0.000	0.000	0.000
94	A	277	PRO	0	-0.035	-0.009	19.962	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	278	TYR	0	-0.036	-0.042	15.446	-0.323	-0.323	0.000	0.000	0.000	0.000
96	A	279	PHE	0	0.049	0.002	22.443	-0.458	-0.458	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.054	0.024	24.304	0.255	0.255	0.000	0.000	0.000	0.000
98	A	281	ASP	-1	-0.815	-0.907	24.656	10.311	10.311	0.000	0.000	0.000	0.000
99	A	282	ARG	1	0.853	0.924	15.265	-15.379	-15.379	0.000	0.000	0.000	0.000
100	A	283	ARG	1	0.757	0.889	21.117	-9.597	-9.597	0.000	0.000	0.000	0.000
101	A	284	LYS	1	0.907	0.943	23.429	-9.781	-9.781	0.000	0.000	0.000	0.000
102	A	285	ALA	0	0.010	0.001	20.492	0.053	0.053	0.000	0.000	0.000	0.000
103	A	286	PHE	0	0.028	0.003	15.732	0.255	0.255	0.000	0.000	0.000	0.000
104	A	287	LEU	0	0.002	0.007	20.159	0.197	0.197	0.000	0.000	0.000	0.000
105	A	288	GLU	-1	-0.825	-0.904	22.125	11.375	11.375	0.000	0.000	0.000	0.000
106	A	289	ASP	-1	-0.777	-0.848	17.107	14.709	14.709	0.000	0.000	0.000	0.000
107	A	290	LEU	0	-0.002	0.002	18.953	0.167	0.167	0.000	0.000	0.000	0.000
108	A	291	ALA	0	-0.007	0.014	20.748	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	292	VAL	0	-0.016	-0.007	18.745	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	293	VAL	0	-0.011	-0.017	16.214	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	294	THR	0	-0.077	-0.052	19.535	-0.186	-0.186	0.000	0.000	0.000	0.000
112	A	295	GLY	0	0.020	0.017	22.815	-0.342	-0.342	0.000	0.000	0.000	0.000
113	A	296	GLY	0	0.016	0.026	25.054	-0.392	-0.392	0.000	0.000	0.000	0.000
114	A	297	GLN	0	-0.090	-0.053	26.782	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	298	VAL	0	-0.017	-0.006	25.817	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	299	VAL	0	0.014	-0.001	28.701	-0.239	-0.239	0.000	0.000	0.000	0.000
117	A	300	ASN	0	0.004	-0.047	30.985	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	301	PRO	0	0.019	0.000	33.073	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	302	ASP	-1	-0.906	-0.937	34.241	7.948	7.948	0.000	0.000	0.000	0.000
120	A	303	ALA	0	-0.104	-0.042	33.420	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	304	GLY	0	-0.012	-0.007	35.560	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	305	MET	0	-0.040	0.027	33.014	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	306	VAL	0	0.050	0.014	37.712	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	307	LEU	0	-0.007	0.001	35.820	0.026	0.026	0.000	0.000	0.000	0.000
125	A	308	ARG	1	0.839	0.907	38.681	-6.682	-6.682	0.000	0.000	0.000	0.000
126	A	309	GLU	-1	-1.015	-1.006	41.200	6.782	6.782	0.000	0.000	0.000	0.000
127	A	310	VAL	0	-0.002	0.026	35.914	0.037	0.037	0.000	0.000	0.000	0.000
128	A	311	GLY	0	-0.039	-0.042	37.764	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	312	LEU	0	-0.011	-0.030	35.486	0.163	0.163	0.000	0.000	0.000	0.000
130	A	313	GLU	-1	-0.840	-0.903	33.644	8.231	8.231	0.000	0.000	0.000	0.000
131	A	314	VAL	0	-0.025	-0.007	31.885	0.242	0.242	0.000	0.000	0.000	0.000
132	A	315	LEU	0	-0.051	-0.020	30.294	0.238	0.238	0.000	0.000	0.000	0.000
133	A	316	GLY	0	0.067	0.043	26.379	0.042	0.042	0.000	0.000	0.000	0.000
134	A	317	SER	0	-0.075	-0.040	25.884	-0.264	-0.264	0.000	0.000	0.000	0.000
135	A	318	ALA	0	0.046	0.012	22.624	0.461	0.461	0.000	0.000	0.000	0.000
136	A	319	ARG	1	0.854	0.937	19.779	-14.195	-14.195	0.000	0.000	0.000	0.000
137	A	320	ARG	1	0.910	0.950	21.749	-12.775	-12.775	0.000	0.000	0.000	0.000
138	A	321	VAL	0	-0.004	0.007	22.190	0.443	0.443	0.000	0.000	0.000	0.000
139	A	322	VAL	0	-0.006	0.000	21.424	-0.491	-0.491	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.027	-0.001	22.146	0.354	0.354	0.000	0.000	0.000	0.000
141	A	324	SER	0	0.036	-0.005	21.613	-0.607	-0.607	0.000	0.000	0.000	0.000
142	A	325	LYS	1	0.964	0.965	24.626	-10.434	-10.434	0.000	0.000	0.000	0.000
143	A	326	ASP	-1	-0.971	-1.003	23.230	11.801	11.801	0.000	0.000	0.000	0.000
144	A	327	ASP	-1	-0.867	-0.907	18.971	14.655	14.655	0.000	0.000	0.000	0.000
145	A	328	THR	0	0.006	-0.009	19.940	-0.751	-0.751	0.000	0.000	0.000	0.000
146	A	329	VAL	0	0.028	0.022	16.312	0.666	0.666	0.000	0.000	0.000	0.000
147	A	330	ILE	0	-0.056	-0.035	18.072	-0.855	-0.855	0.000	0.000	0.000	0.000
148	A	331	VAL	0	0.024	0.006	17.374	0.771	0.771	0.000	0.000	0.000	0.000
149	A	332	ASP	-1	-0.770	-0.886	18.134	14.294	14.294	0.000	0.000	0.000	0.000
150	A	333	GLY	0	0.014	0.006	19.511	-0.739	-0.739	0.000	0.000	0.000	0.000
151	A	334	GLY	0	0.004	-0.010	21.515	0.210	0.210	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.005	0.012	21.607	-0.419	-0.419	0.000	0.000	0.000	0.000
153	A	336	THR	0	-0.021	-0.019	22.215	0.284	0.284	0.000	0.000	0.000	0.000
154	A	337	ALA	0	0.060	0.013	19.689	0.405	0.405	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.915	-0.961	19.409	11.669	11.669	0.000	0.000	0.000	0.000
156	A	339	ALA	0	0.013	0.021	20.844	0.164	0.164	0.000	0.000	0.000	0.000
157	A	340	VAL	0	0.064	0.026	15.369	0.284	0.284	0.000	0.000	0.000	0.000
158	A	341	ALA	0	-0.015	-0.005	16.021	0.655	0.655	0.000	0.000	0.000	0.000
159	A	342	ASN	0	-0.035	-0.030	16.741	0.669	0.669	0.000	0.000	0.000	0.000
160	A	343	ARG	1	0.789	0.888	16.846	-12.940	-12.940	0.000	0.000	0.000	0.000
161	A	344	ALA	0	0.048	0.014	12.542	0.396	0.396	0.000	0.000	0.000	0.000
162	A	345	LYS	1	0.890	0.944	13.878	-13.185	-13.185	0.000	0.000	0.000	0.000
163	A	346	HIS	0	-0.064	-0.034	16.059	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	347	LEU	0	0.022	-0.001	13.232	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	348	ARG	1	0.944	0.972	10.212	-18.688	-18.688	0.000	0.000	0.000	0.000
166	A	349	ALA	0	-0.018	0.003	13.552	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	350	GLU	-1	-0.893	-0.946	16.582	12.522	12.522	0.000	0.000	0.000	0.000
168	A	351	ILE	0	-0.080	-0.046	10.568	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	352	ASP	-1	-0.915	-0.959	14.031	17.293	17.293	0.000	0.000	0.000	0.000
170	A	353	LYS	1	0.877	0.944	16.417	-12.507	-12.507	0.000	0.000	0.000	0.000
171	A	354	SER	0	-0.034	-0.002	17.023	-0.516	-0.516	0.000	0.000	0.000	0.000
172	A	355	ASP	-1	-0.936	-0.970	18.633	12.833	12.833	0.000	0.000	0.000	0.000
173	A	356	SER	0	-0.028	-0.036	19.220	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	357	ASP	-1	-0.783	-0.874	15.595	17.850	17.850	0.000	0.000	0.000	0.000
175	A	358	TRP	0	0.028	0.017	15.271	1.077	1.077	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.828	-0.902	16.128	13.980	13.980	0.000	0.000	0.000	0.000
177	A	360	ARG	1	0.844	0.897	12.999	-17.706	-17.706	0.000	0.000	0.000	0.000
178	A	361	GLU	-1	-0.846	-0.896	11.256	20.811	20.811	0.000	0.000	0.000	0.000
179	A	362	LYS	1	0.711	0.842	11.637	-16.516	-16.516	0.000	0.000	0.000	0.000
180	A	363	LEU	0	-0.014	-0.018	13.357	0.183	0.183	0.000	0.000	0.000	0.000
181	A	364	GLY	0	0.035	0.015	9.334	0.313	0.313	0.000	0.000	0.000	0.000
182	A	365	GLU	-1	-0.763	-0.856	8.665	18.698	18.698	0.000	0.000	0.000	0.000
183	A	366	ARG	1	0.807	0.876	10.110	-14.948	-14.948	0.000	0.000	0.000	0.000
184	A	367	LEU	0	-0.032	-0.011	8.651	-0.442	-0.442	0.000	0.000	0.000	0.000
185	A	368	ALA	0	0.003	0.000	6.431	0.117	0.117	0.000	0.000	0.000	0.000
186	A	369	LYS	1	0.877	0.934	7.863	-17.999	-17.999	0.000	0.000	0.000	0.000
187	A	370	LEU	0	-0.045	-0.021	11.215	-0.513	-0.513	0.000	0.000	0.000	0.000
188	A	371	ALA	0	-0.012	-0.015	9.302	-0.809	-0.809	0.000	0.000	0.000	0.000
189	A	372	GLY	0	0.058	0.037	11.063	-0.315	-0.315	0.000	0.000	0.000	0.000
190	A	373	GLY	0	-0.019	0.009	12.061	-0.707	-0.707	0.000	0.000	0.000	0.000
191	A	374	VAL	0	-0.045	-0.020	15.188	-1.024	-1.024	0.000	0.000	0.000	0.000
192	A	375	ALA	0	0.026	0.036	16.851	0.647	0.647	0.000	0.000	0.000	0.000
193	A	376	VAL	0	0.004	0.003	15.678	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	377	ILE	0	-0.078	-0.038	19.069	-1.058	-1.058	0.000	0.000	0.000	0.000

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