FMO DATABASE

FMODB ID: J4MJ9

Calculation Name: 3JTG-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JTG

Chain ID: A

ChEMBL ID:

UniProt ID: Q3UPW2

Base Structure: X-ray

Registration Date: 2025-07-11

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-798425.823153
FMO2-HF: Nuclear repulsion	758116.220844
FMO2-HF: Total energy	-40309.602309
FMO2-MP2: Total energy	-40427.796936

3D Structure Molmil

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:272:GLY)

Summations of interaction energy for fragment #1(A:272:GLY)

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.
-1.842	1.785	5.621	-4.813	-4.437	-0.028

Interaction energy analysis for fragmet #1(A:272:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.019

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	273	THR	0	-0.028	0.073	3.756	-0.494	-0.010	0.010	-0.193	-0.301	0.001
4	A	274	HIS	0	0.134	-0.094	3.789	-0.138	1.369	-0.010	-0.830	-0.668	0.002
5	A	274	HIS	0	-0.097	0.102	4.421	-0.045	0.003	-0.001	-0.009	-0.038	0.000
6	A	275	LEU	0	0.122	-0.086	5.355	-0.618	-0.618	0.000	0.000	0.000	0.000
7	A	275	LEU	0	-0.112	0.096	9.408	0.038	0.038	0.000	0.000	0.000	0.000
8	A	276	TRP	0	0.096	-0.102	7.692	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	276	TRP	0	-0.023	0.102	6.943	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	277	GLU	0	0.074	-0.114	3.184	0.872	0.437	0.103	0.474	-0.142	-0.001
11	A	277	GLU	-1	-0.846	-0.794	2.358	-1.926	-0.945	5.139	-3.613	-2.507	-0.026
12	A	278	PHE	0	0.155	-0.020	4.440	-0.222	-0.164	-0.001	-0.011	-0.046	0.000
13	A	278	PHE	0	-0.130	0.063	5.827	0.054	0.054	0.000	0.000	0.000	0.000
14	A	279	ILE	0	0.030	-0.109	5.725	0.174	0.174	0.000	0.000	0.000	0.000
15	A	279	ILE	0	-0.103	0.074	9.182	0.027	0.027	0.000	0.000	0.000	0.000
16	A	280	ARG	0	0.169	-0.081	7.230	0.125	0.125	0.000	0.000	0.000	0.000
17	A	280	ARG	1	0.659	0.940	2.483	-0.442	0.074	0.371	-0.436	-0.452	-0.003
18	A	281	ASP	0	0.102	-0.093	5.905	0.289	0.289	0.000	0.000	0.000	0.000
19	A	281	ASP	-1	-0.938	-0.791	3.636	-2.604	-2.136	0.010	-0.195	-0.283	-0.001
20	A	282	ILE	0	0.111	-0.085	7.092	0.118	0.118	0.000	0.000	0.000	0.000
21	A	282	ILE	0	-0.100	0.073	9.176	0.025	0.025	0.000	0.000	0.000	0.000
22	A	283	LEU	0	0.014	-0.120	10.273	0.096	0.096	0.000	0.000	0.000	0.000
23	A	283	LEU	0	-0.089	0.099	11.238	0.012	0.012	0.000	0.000	0.000	0.000
24	A	284	ILE	0	0.026	-0.094	10.391	0.086	0.086	0.000	0.000	0.000	0.000
25	A	284	ILE	0	-0.099	0.093	7.968	0.004	0.004	0.000	0.000	0.000	0.000
26	A	285	HIS	0	0.076	-0.066	11.503	0.044	0.044	0.000	0.000	0.000	0.000
27	A	285	HIS	1	0.714	0.969	8.730	0.500	0.500	0.000	0.000	0.000	0.000
28	A	286	PRO	0	0.082	-0.103	12.644	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	287	GLU	0	0.044	-0.003	16.030	0.009	0.009	0.000	0.000	0.000	0.000
30	A	287	GLU	-1	-0.823	-0.759	13.666	-0.306	-0.306	0.000	0.000	0.000	0.000
31	A	288	LEU	0	0.032	-0.120	13.330	0.043	0.043	0.000	0.000	0.000	0.000
32	A	288	LEU	0	-0.073	0.093	11.276	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	289	ASN	0	0.144	-0.075	14.442	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	289	ASN	0	-0.173	0.058	14.346	0.020	0.020	0.000	0.000	0.000	0.000
35	A	290	GLU	0	0.121	-0.075	15.747	0.031	0.031	0.000	0.000	0.000	0.000
36	A	290	GLU	-1	-0.952	-0.806	17.340	-0.192	-0.192	0.000	0.000	0.000	0.000
37	A	291	GLY	0	0.037	-0.091	18.407	0.006	0.006	0.000	0.000	0.000	0.000
38	A	292	LEU	0	0.056	-0.013	15.835	0.031	0.031	0.000	0.000	0.000	0.000
39	A	292	LEU	0	-0.077	0.102	13.943	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	293	MET	0	0.051	-0.143	15.393	0.018	0.018	0.000	0.000	0.000	0.000
41	A	293	MET	0	-0.058	0.118	11.368	0.001	0.001	0.000	0.000	0.000	0.000
42	A	294	LYS	0	0.044	-0.040	16.744	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	294	LYS	1	0.796	0.995	19.387	0.180	0.180	0.000	0.000	0.000	0.000
44	A	295	TRP	0	0.127	-0.105	17.784	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	295	TRP	0	-0.066	0.124	12.836	0.009	0.009	0.000	0.000	0.000	0.000
46	A	296	GLU	0	-0.022	-0.125	18.413	0.013	0.013	0.000	0.000	0.000	0.000
47	A	296	GLU	-1	-0.847	-0.785	20.724	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	297	ASN	0	0.138	-0.063	20.396	0.012	0.012	0.000	0.000	0.000	0.000
49	A	297	ASN	0	-0.127	0.047	22.130	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	298	ARG	0	0.100	-0.097	17.954	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	298	ARG	1	0.807	1.060	14.426	0.220	0.220	0.000	0.000	0.000	0.000
52	A	299	HIS	0	0.157	-0.062	17.986	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	299	HIS	0	-0.064	0.110	22.113	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	300	GLU	0	0.005	-0.143	19.864	0.004	0.004	0.000	0.000	0.000	0.000
55	A	300	GLU	-1	-0.965	-0.834	21.197	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	301	GLY	0	0.054	-0.077	16.241	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	302	VAL	0	0.109	-0.013	16.159	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	302	VAL	0	-0.089	0.112	20.174	0.002	0.002	0.000	0.000	0.000	0.000
59	A	303	PHE	0	0.050	-0.098	15.949	0.018	0.018	0.000	0.000	0.000	0.000
60	A	303	PHE	0	-0.039	0.114	13.359	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	304	LYS	0	0.101	-0.094	17.452	0.005	0.005	0.000	0.000	0.000	0.000
62	A	304	LYS	1	0.779	1.009	20.370	0.168	0.168	0.000	0.000	0.000	0.000
63	A	305	PHE	0	0.046	-0.086	17.416	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	305	PHE	0	-0.087	0.062	14.030	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	306	LEU	0	0.039	-0.123	18.262	0.024	0.024	0.000	0.000	0.000	0.000
66	A	306	LEU	0	-0.077	0.117	19.805	0.004	0.004	0.000	0.000	0.000	0.000
67	A	307	ARG	0	0.115	-0.084	19.112	0.024	0.024	0.000	0.000	0.000	0.000
68	A	307	ARG	1	0.720	0.993	19.585	0.199	0.199	0.000	0.000	0.000	0.000
69	A	308	SER	0	0.081	-0.046	18.134	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	308	SER	0	-0.046	0.042	19.854	0.007	0.007	0.000	0.000	0.000	0.000
71	A	309	GLU	0	0.091	-0.130	17.732	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	309	GLU	-1	-0.841	-0.779	20.848	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	310	ALA	0	0.117	-0.077	18.536	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	310	ALA	0	-0.036	0.119	18.798	0.004	0.004	0.000	0.000	0.000	0.000
75	A	311	VAL	0	0.032	-0.119	14.438	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	311	VAL	0	-0.082	0.108	12.692	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	312	ALA	0	0.109	-0.090	13.695	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	312	ALA	0	-0.082	0.097	17.098	0.008	0.008	0.000	0.000	0.000	0.000
79	A	313	GLN	0	0.012	-0.122	15.315	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	313	GLN	0	-0.057	0.088	17.811	0.012	0.012	0.000	0.000	0.000	0.000
81	A	314	LEU	0	0.095	-0.085	13.192	0.036	0.036	0.000	0.000	0.000	0.000
82	A	314	LEU	0	-0.074	0.118	12.173	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	315	TRP	0	0.091	-0.093	10.700	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	315	TRP	0	-0.056	0.096	6.876	0.036	0.036	0.000	0.000	0.000	0.000
85	A	316	GLY	0	0.013	-0.116	11.746	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	317	GLN	0	0.103	0.010	13.743	0.042	0.042	0.000	0.000	0.000	0.000
87	A	317	GLN	0	-0.099	0.100	13.067	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	318	LYS	0	0.046	-0.104	9.101	0.132	0.132	0.000	0.000	0.000	0.000
89	A	318	LYS	1	0.853	1.078	5.029	1.234	1.234	0.000	0.000	0.000	0.000
90	A	319	LYS	0	0.009	-0.099	9.675	0.061	0.061	0.000	0.000	0.000	0.000
91	A	319	LYS	1	0.750	1.014	7.381	0.760	0.760	0.000	0.000	0.000	0.000
92	A	320	LYS	0	0.062	-0.077	11.929	0.044	0.044	0.000	0.000	0.000	0.000
93	A	320	LYS	1	0.872	1.062	13.326	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	321	ASN	0	0.187	-0.073	15.064	0.041	0.041	0.000	0.000	0.000	0.000
95	A	321	ASN	0	-0.123	0.064	16.027	0.011	0.011	0.000	0.000	0.000	0.000
96	A	322	SER	0	0.068	-0.087	17.304	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	322	SER	0	-0.021	0.095	20.084	0.006	0.006	0.000	0.000	0.000	0.000
98	A	323	ASN	0	0.087	-0.051	19.560	0.005	0.005	0.000	0.000	0.000	0.000
99	A	323	ASN	0	-0.110	0.066	21.173	0.007	0.007	0.000	0.000	0.000	0.000
100	A	324	MET	0	0.098	-0.111	16.871	0.021	0.021	0.000	0.000	0.000	0.000
101	A	324	MET	0	-0.108	0.120	14.367	0.001	0.001	0.000	0.000	0.000	0.000
102	A	325	THR	0	-0.012	-0.077	18.340	0.005	0.005	0.000	0.000	0.000	0.000
103	A	325	THR	0	-0.019	0.067	21.334	0.001	0.001	0.000	0.000	0.000	0.000
104	A	326	TYR	0	0.167	-0.080	18.057	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	326	TYR	0	-0.064	0.118	16.918	0.013	0.013	0.000	0.000	0.000	0.000
106	A	327	GLU	0	0.103	-0.083	18.845	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	327	GLU	-1	-0.914	-0.801	22.496	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	328	LYS	0	0.094	-0.101	18.954	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.803	1.048	18.421	0.166	0.166	0.000	0.000	0.000	0.000
110	A	329	LEU	0	0.113	-0.080	14.906	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	329	LEU	0	-0.090	0.102	12.828	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	330	SER	0	0.014	-0.117	15.299	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	330	SER	0	-0.043	0.087	18.789	0.014	0.014	0.000	0.000	0.000	0.000
114	A	331	ARG	0	0.059	-0.114	17.645	0.004	0.004	0.000	0.000	0.000	0.000
115	A	331	ARG	1	0.804	1.057	19.151	0.154	0.154	0.000	0.000	0.000	0.000
116	A	332	ALA	0	0.094	-0.099	14.369	0.046	0.046	0.000	0.000	0.000	0.000
117	A	332	ALA	0	-0.071	0.109	13.534	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	333	MET	0	0.061	-0.112	14.272	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	333	MET	0	-0.078	0.097	12.667	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	334	ARG	0	0.093	-0.067	15.187	0.008	0.008	0.000	0.000	0.000	0.000
121	A	334	ARG	1	0.771	0.985	19.762	0.175	0.175	0.000	0.000	0.000	0.000
122	A	335	TYR	0	0.002	-0.125	16.966	0.028	0.028	0.000	0.000	0.000	0.000
123	A	335	TYR	0	-0.062	0.090	16.151	0.005	0.005	0.000	0.000	0.000	0.000
124	A	336	TYR	0	0.055	-0.104	14.095	0.034	0.034	0.000	0.000	0.000	0.000
125	A	336	TYR	0	-0.052	0.108	9.502	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	337	TYR	0	0.101	-0.064	15.285	0.008	0.008	0.000	0.000	0.000	0.000
127	A	337	TYR	0	-0.040	0.089	18.430	0.007	0.007	0.000	0.000	0.000	0.000
128	A	338	LYS	0	0.076	-0.070	18.664	0.012	0.012	0.000	0.000	0.000	0.000
129	A	338	LYS	1	0.876	1.076	19.301	0.071	0.071	0.000	0.000	0.000	0.000
130	A	339	ARG	0	0.062	-0.081	15.687	0.022	0.022	0.000	0.000	0.000	0.000
131	A	339	ARG	1	0.856	1.034	11.127	0.147	0.147	0.000	0.000	0.000	0.000
132	A	340	GLU	0	0.089	-0.059	16.167	0.001	0.001	0.000	0.000	0.000	0.000
133	A	340	GLU	-1	-0.876	-0.783	18.131	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	341	ILE	0	0.169	-0.052	12.692	0.017	0.017	0.000	0.000	0.000	0.000
135	A	341	ILE	0	-0.148	0.053	10.646	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	342	LEU	0	0.024	-0.119	13.167	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	342	LEU	0	-0.082	0.082	12.417	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	343	GLU	0	0.078	-0.116	15.380	0.019	0.019	0.000	0.000	0.000	0.000
139	A	343	GLU	-1	-0.859	-0.759	18.692	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	344	ARG	0	0.069	-0.117	18.977	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	344	ARG	1	0.802	1.051	21.905	0.124	0.124	0.000	0.000	0.000	0.000
142	A	345	VAL	0	0.048	-0.099	21.336	0.010	0.010	0.000	0.000	0.000	0.000
143	A	345	VAL	0	-0.109	0.099	20.573	0.000	0.000	0.000	0.000	0.000	0.000
144	A	346	ASP	0	0.126	-0.111	23.200	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	346	ASP	-1	-0.898	-0.823	25.961	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	347	GLY	0	-0.012	-0.105	26.336	0.002	0.002	0.000	0.000	0.000	0.000
147	A	348	ARG	0	0.005	-0.019	25.225	0.007	0.007	0.000	0.000	0.000	0.000
148	A	348	ARG	1	0.841	1.063	24.283	0.134	0.134	0.000	0.000	0.000	0.000
149	A	349	ARG	0	0.170	-0.076	23.832	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	349	ARG	1	0.888	1.063	25.724	0.121	0.121	0.000	0.000	0.000	0.000
151	A	350	LEU	0	-0.022	-0.091	20.846	0.003	0.003	0.000	0.000	0.000	0.000
152	A	350	LEU	0	-0.055	0.091	20.508	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	351	VAL	0	0.160	-0.099	19.585	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	351	VAL	0	-0.110	0.090	20.731	0.004	0.004	0.000	0.000	0.000	0.000
155	A	352	TYR	0	0.005	-0.098	16.883	0.018	0.018	0.000	0.000	0.000	0.000
156	A	352	TYR	0	-0.086	0.061	16.230	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	353	LYS	0	0.179	-0.065	17.131	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	353	LYS	1	0.762	1.028	18.014	0.138	0.138	0.000	0.000	0.000	0.000
159	A	354	PHE	0	0.056	-0.119	13.629	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	354	PHE	0	-0.113	0.103	9.625	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	355	GLY	0	0.003	-0.100	14.448	0.026	0.026	0.000	0.000	0.000	0.000
162	A	356	LYS	0	0.138	0.060	14.992	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	356	LYS	1	0.788	1.002	18.437	0.069	0.069	0.000	0.000	0.000	0.000
164	A	357	ASN	0	0.061	-0.072	14.687	0.013	0.013	0.000	0.000	0.000	0.000
165	A	357	ASN	0	-0.184	0.026	14.250	0.013	0.013	0.000	0.000	0.000	0.000
166	A	358	SER	0	0.039	-0.104	10.962	0.008	0.008	0.000	0.000	0.000	0.000
167	A	358	SER	0	-0.052	0.058	10.576	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	359	SER	0	0.012	-0.082	9.828	0.007	0.007	0.000	0.000	0.000	0.000
169	A	359	SER	0	-0.023	0.069	10.122	0.001	0.001	0.000	0.000	0.000	0.000
170	A	360	GLY	0	0.035	-0.080	8.691	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	361	TRP	0	0.077	0.005	9.494	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	361	TRP	0	-0.105	0.087	10.435	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	362	LYS	0	0.110	-0.081	11.760	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	362	LYS	1	0.788	1.020	14.065	0.146	0.146	0.000	0.000	0.000	0.000
175	A	363	GLU	0	0.036	-0.121	15.188	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.961	-0.846	17.997	-0.138	-0.138	0.000	0.000	0.000	0.000
177	A	364	GLU	0	0.033	-0.127	17.717	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.985	-0.835	19.585	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	365	GLU	0	0.097	-0.100	14.440	0.025	0.025	0.000	0.000	0.000	0.000
180	A	365	GLU	-1	-0.886	-0.797	12.642	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	366	VAL	0	-0.099	-0.143	11.971	0.004	0.004	0.000	0.000	0.000	0.000
182	A	366	VAL	0	0.038	0.027	11.204	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:272:GLY)