FMO DATABASE

FMODB ID: 3KNYL

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	OptH
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	-795815.241659
FMO2-HF: Nuclear repulsion	755507.921242
FMO2-HF: Total energy	-40307.320418
FMO2-MP2: Total energy	-40425.567254

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.
-0.625	-0.043	8.275	-4.652	-4.207	-0.022

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 : 0.036 / q_NPA : 0.002

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	-0.037	0.085	3.506	-0.100	0.319	0.003	-0.154	-0.268	0.000
4	A	274	HIS	0	0.083	-0.108	3.186	0.356	2.151	0.005	-0.942	-0.858	0.003
5	A	274	HIS	0	-0.114	0.103	4.635	-0.050	0.034	-0.001	-0.014	-0.069	0.000
6	A	275	LEU	0	0.140	-0.090	5.023	-0.210	-0.199	-0.002	-0.005	-0.005	0.000
7	A	275	LEU	0	-0.115	0.090	9.223	0.031	0.031	0.000	0.000	0.000	0.000
8	A	276	TRP	0	0.104	-0.078	7.344	0.093	0.093	0.000	0.000	0.000	0.000
9	A	276	TRP	0	-0.040	0.089	6.938	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	277	GLU	0	0.061	-0.117	3.059	1.179	0.479	0.165	0.703	-0.169	-0.001
11	A	277	GLU	-1	-0.911	-0.819	2.241	-3.609	-5.095	8.096	-4.084	-2.527	-0.024
12	A	278	PHE	0	0.153	-0.045	4.338	0.370	0.422	-0.001	-0.011	-0.039	0.000
13	A	278	PHE	0	-0.103	0.070	5.760	0.039	0.039	0.000	0.000	0.000	0.000
14	A	279	ILE	0	0.035	-0.120	5.586	0.298	0.298	0.000	0.000	0.000	0.000
15	A	279	ILE	0	-0.094	0.076	9.136	0.004	0.004	0.000	0.000	0.000	0.000
16	A	280	ARG	0	0.141	-0.088	7.473	0.100	0.100	0.000	0.000	0.000	0.000
17	A	280	ARG	1	0.755	1.036	3.442	-0.456	-0.259	0.010	-0.074	-0.132	0.000
18	A	281	ASP	0	0.092	-0.108	6.130	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	281	ASP	-1	-0.983	-0.828	4.011	1.512	1.722	0.000	-0.071	-0.140	0.000
20	A	282	ILE	0	0.072	-0.100	7.203	0.087	0.087	0.000	0.000	0.000	0.000
21	A	282	ILE	0	-0.101	0.066	9.304	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	283	LEU	0	-0.002	-0.115	10.392	0.019	0.019	0.000	0.000	0.000	0.000
23	A	283	LEU	0	-0.091	0.096	11.387	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	284	ILE	0	0.010	-0.105	10.564	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	284	ILE	0	-0.109	0.092	7.939	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	285	HIS	0	-0.009	-0.102	11.958	0.005	0.005	0.000	0.000	0.000	0.000
27	A	285	HIS	1	0.815	1.028	9.099	-0.596	-0.596	0.000	0.000	0.000	0.000
28	A	286	PRO	0	0.088	-0.084	12.899	0.001	0.001	0.000	0.000	0.000	0.000
29	A	287	GLU	0	0.039	-0.013	16.198	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	287	GLU	-1	-0.845	-0.794	14.556	0.330	0.330	0.000	0.000	0.000	0.000
31	A	288	LEU	0	0.044	-0.122	14.558	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	288	LEU	0	-0.078	0.110	12.903	0.022	0.022	0.000	0.000	0.000	0.000
33	A	289	ASN	0	0.128	-0.079	15.230	0.024	0.024	0.000	0.000	0.000	0.000
34	A	289	ASN	0	-0.133	0.078	14.949	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	290	GLU	0	0.142	-0.031	16.147	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	290	GLU	-1	-1.028	-0.881	18.119	0.136	0.136	0.000	0.000	0.000	0.000
37	A	291	GLY	0	0.072	-0.100	18.959	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	292	LEU	0	0.037	-0.039	16.023	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	292	LEU	0	-0.070	0.110	14.235	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	293	MET	0	0.078	-0.127	15.490	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	293	MET	0	-0.081	0.110	11.613	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	294	LYS	0	0.052	-0.077	16.836	0.023	0.023	0.000	0.000	0.000	0.000
43	A	294	LYS	1	0.902	1.080	19.604	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	295	TRP	0	0.055	-0.118	17.869	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	295	TRP	0	-0.029	0.118	13.016	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	296	GLU	0	0.028	-0.101	18.529	0.009	0.009	0.000	0.000	0.000	0.000
47	A	296	GLU	-1	-0.982	-0.874	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	297	ASN	0	0.108	-0.085	20.268	0.005	0.005	0.000	0.000	0.000	0.000
49	A	297	ASN	0	-0.083	0.089	21.787	0.001	0.001	0.000	0.000	0.000	0.000
50	A	298	ARG	0	0.088	-0.125	18.064	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	298	ARG	1	0.819	1.068	14.639	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	299	HIS	0	0.135	-0.077	18.105	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	299	HIS	0	-0.031	0.121	22.157	0.003	0.003	0.000	0.000	0.000	0.000
54	A	300	GLU	0	0.026	-0.124	20.137	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	300	GLU	-1	-1.031	-0.867	21.401	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	301	GLY	0	0.028	-0.093	16.323	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	302	VAL	0	0.114	-0.017	16.403	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	302	VAL	0	-0.089	0.120	20.271	0.001	0.001	0.000	0.000	0.000	0.000
59	A	303	PHE	0	0.054	-0.095	15.904	0.019	0.019	0.000	0.000	0.000	0.000
60	A	303	PHE	0	-0.053	0.113	13.214	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	304	LYS	0	0.073	-0.096	17.395	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	304	LYS	1	0.845	1.052	20.310	0.010	0.010	0.000	0.000	0.000	0.000
63	A	305	PHE	0	0.080	-0.092	17.367	0.016	0.016	0.000	0.000	0.000	0.000
64	A	305	PHE	0	-0.120	0.063	13.813	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	306	LEU	0	0.051	-0.129	18.240	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	306	LEU	0	-0.093	0.117	19.844	0.000	0.000	0.000	0.000	0.000	0.000
67	A	307	ARG	0	0.087	-0.100	19.147	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	307	ARG	1	0.734	1.031	19.244	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	308	SER	0	0.067	-0.054	18.406	0.006	0.006	0.000	0.000	0.000	0.000
70	A	308	SER	0	-0.032	0.064	20.032	0.003	0.003	0.000	0.000	0.000	0.000
71	A	309	GLU	0	0.120	-0.133	18.011	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	309	GLU	-1	-0.908	-0.801	21.405	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	310	ALA	0	0.089	-0.082	18.724	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	310	ALA	0	-0.050	0.101	18.846	0.002	0.002	0.000	0.000	0.000	0.000
75	A	311	VAL	0	0.019	-0.109	14.754	0.027	0.027	0.000	0.000	0.000	0.000
76	A	311	VAL	0	-0.049	0.108	12.870	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	312	ALA	0	0.093	-0.094	13.884	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	312	ALA	0	-0.063	0.102	17.064	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	313	GLN	0	0.069	-0.107	15.186	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	313	GLN	0	-0.090	0.110	17.644	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	314	LEU	0	0.103	-0.113	13.361	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	314	LEU	0	-0.056	0.129	12.429	0.000	0.000	0.000	0.000	0.000	0.000
83	A	315	TRP	0	0.105	-0.070	10.734	0.057	0.057	0.000	0.000	0.000	0.000
84	A	315	TRP	0	-0.093	0.082	6.903	0.032	0.032	0.000	0.000	0.000	0.000
85	A	316	GLY	0	-0.005	-0.122	11.749	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	317	GLN	0	0.121	0.001	14.252	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	317	GLN	0	-0.106	0.095	13.823	0.047	0.047	0.000	0.000	0.000	0.000
88	A	318	LYS	0	0.055	-0.109	9.672	0.048	0.048	0.000	0.000	0.000	0.000
89	A	318	LYS	1	0.868	1.096	7.112	-1.165	-1.165	0.000	0.000	0.000	0.000
90	A	319	LYS	0	0.019	-0.109	10.622	0.027	0.027	0.000	0.000	0.000	0.000
91	A	319	LYS	1	0.837	1.066	8.848	0.560	0.560	0.000	0.000	0.000	0.000
92	A	320	LYS	0	0.037	-0.107	11.977	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	320	LYS	1	0.862	1.069	14.203	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	321	ASN	0	0.193	-0.081	15.376	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	321	ASN	0	-0.142	0.066	15.893	0.014	0.014	0.000	0.000	0.000	0.000
96	A	322	SER	0	0.070	-0.078	17.354	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	322	SER	0	-0.025	0.108	20.781	0.008	0.008	0.000	0.000	0.000	0.000
98	A	323	ASN	0	0.103	-0.054	19.829	0.008	0.008	0.000	0.000	0.000	0.000
99	A	323	ASN	0	-0.127	0.060	21.281	0.005	0.005	0.000	0.000	0.000	0.000
100	A	324	MET	0	0.103	-0.092	16.824	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	324	MET	0	-0.105	0.115	14.159	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	325	THR	0	0.021	-0.062	18.299	0.018	0.018	0.000	0.000	0.000	0.000
103	A	325	THR	0	0.017	0.073	21.209	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	326	TYR	0	0.163	-0.079	18.044	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	326	TYR	0	0.006	0.141	17.664	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	327	GLU	0	0.105	-0.098	18.843	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	327	GLU	-1	-1.013	-0.844	22.383	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	328	LYS	0	0.075	-0.115	19.089	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.774	1.031	18.510	0.105	0.105	0.000	0.000	0.000	0.000
110	A	329	LEU	0	0.119	-0.098	15.103	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	329	LEU	0	-0.082	0.124	12.977	0.002	0.002	0.000	0.000	0.000	0.000
112	A	330	SER	0	0.030	-0.108	15.355	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	330	SER	0	-0.052	0.078	19.013	0.007	0.007	0.000	0.000	0.000	0.000
114	A	331	ARG	0	0.042	-0.140	17.749	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	331	ARG	1	0.846	1.085	18.757	0.178	0.178	0.000	0.000	0.000	0.000
116	A	332	ALA	0	0.080	-0.111	14.261	0.016	0.016	0.000	0.000	0.000	0.000
117	A	332	ALA	0	-0.045	0.126	13.327	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	333	MET	0	0.044	-0.114	14.079	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	333	MET	0	-0.078	0.103	12.825	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	334	ARG	0	0.109	-0.049	15.074	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	334	ARG	1	0.839	1.037	19.655	0.138	0.138	0.000	0.000	0.000	0.000
122	A	335	TYR	0	-0.006	-0.135	16.474	0.025	0.025	0.000	0.000	0.000	0.000
123	A	335	TYR	0	-0.081	0.093	15.730	0.004	0.004	0.000	0.000	0.000	0.000
124	A	336	TYR	0	0.034	-0.149	14.191	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	336	TYR	0	-0.020	0.131	9.264	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	337	TYR	0	0.090	-0.045	15.123	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	337	TYR	0	-0.068	0.088	18.021	0.009	0.009	0.000	0.000	0.000	0.000
128	A	338	LYS	0	0.110	-0.068	18.494	0.010	0.010	0.000	0.000	0.000	0.000
129	A	338	LYS	1	0.861	1.069	18.946	0.143	0.143	0.000	0.000	0.000	0.000
130	A	339	ARG	0	0.108	-0.075	15.155	0.022	0.022	0.000	0.000	0.000	0.000
131	A	339	ARG	1	0.850	1.050	10.083	0.491	0.491	0.000	0.000	0.000	0.000
132	A	340	GLU	0	0.104	-0.070	15.767	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	340	GLU	-1	-0.937	-0.842	17.551	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	341	ILE	0	0.121	-0.065	12.388	0.021	0.021	0.000	0.000	0.000	0.000
135	A	341	ILE	0	-0.132	0.063	9.943	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	342	LEU	0	0.021	-0.135	13.176	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	342	LEU	0	-0.079	0.075	12.480	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	343	GLU	0	0.063	-0.124	15.426	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	343	GLU	-1	-0.926	-0.796	18.620	-0.100	-0.100	0.000	0.000	0.000	0.000
140	A	344	ARG	0	0.102	-0.091	19.079	0.002	0.002	0.000	0.000	0.000	0.000
141	A	344	ARG	1	0.828	1.040	21.523	0.110	0.110	0.000	0.000	0.000	0.000
142	A	345	VAL	0	0.077	-0.112	21.168	0.003	0.003	0.000	0.000	0.000	0.000
143	A	345	VAL	0	-0.096	0.114	20.474	0.002	0.002	0.000	0.000	0.000	0.000
144	A	346	ASP	0	0.019	-0.172	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	346	ASP	-1	-0.930	-0.772	26.675	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	347	GLY	0	0.007	-0.107	26.331	0.005	0.005	0.000	0.000	0.000	0.000
147	A	348	ARG	0	-0.028	-0.045	25.012	0.007	0.007	0.000	0.000	0.000	0.000
148	A	348	ARG	1	0.926	1.099	24.294	0.032	0.032	0.000	0.000	0.000	0.000
149	A	349	ARG	0	0.195	-0.059	23.678	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	349	ARG	1	0.887	1.067	25.324	0.037	0.037	0.000	0.000	0.000	0.000
151	A	350	LEU	0	0.008	-0.112	20.521	0.003	0.003	0.000	0.000	0.000	0.000
152	A	350	LEU	0	-0.078	0.104	20.520	0.000	0.000	0.000	0.000	0.000	0.000
153	A	351	VAL	0	0.119	-0.096	19.515	0.001	0.001	0.000	0.000	0.000	0.000
154	A	351	VAL	0	-0.089	0.094	20.773	0.002	0.002	0.000	0.000	0.000	0.000
155	A	352	TYR	0	0.042	-0.086	16.732	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	352	TYR	0	-0.128	0.049	16.097	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	353	LYS	0	0.170	-0.105	16.969	0.015	0.015	0.000	0.000	0.000	0.000
158	A	353	LYS	1	0.822	1.093	18.195	0.076	0.076	0.000	0.000	0.000	0.000
159	A	354	PHE	0	0.033	-0.107	13.786	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	354	PHE	0	-0.086	0.111	9.714	0.000	0.000	0.000	0.000	0.000	0.000
161	A	355	GLY	0	0.043	-0.077	14.233	0.021	0.021	0.000	0.000	0.000	0.000
162	A	356	LYS	0	0.148	0.043	14.707	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	356	LYS	1	0.871	1.065	17.763	0.132	0.132	0.000	0.000	0.000	0.000
164	A	357	ASN	0	0.086	-0.070	13.964	0.014	0.014	0.000	0.000	0.000	0.000
165	A	357	ASN	0	-0.212	0.026	13.222	0.005	0.005	0.000	0.000	0.000	0.000
166	A	358	SER	0	-0.014	-0.077	10.359	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	358	SER	0	-0.078	0.027	10.310	0.012	0.012	0.000	0.000	0.000	0.000
168	A	359	SER	0	0.002	-0.110	9.325	0.028	0.028	0.000	0.000	0.000	0.000
169	A	359	SER	0	-0.006	0.093	9.360	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	360	GLY	0	0.064	-0.073	8.680	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	361	TRP	0	0.110	0.012	9.679	0.062	0.062	0.000	0.000	0.000	0.000
172	A	361	TRP	0	-0.062	0.108	10.634	0.008	0.008	0.000	0.000	0.000	0.000
173	A	362	LYS	0	0.088	-0.096	11.796	0.015	0.015	0.000	0.000	0.000	0.000
174	A	362	LYS	1	0.915	1.104	15.130	0.058	0.058	0.000	0.000	0.000	0.000
175	A	363	GLU	0	0.010	-0.144	15.263	0.018	0.018	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.941	-0.832	18.643	0.027	0.027	0.000	0.000	0.000	0.000
177	A	364	GLU	0	0.018	-0.122	17.632	0.015	0.015	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.973	-0.831	19.496	0.019	0.019	0.000	0.000	0.000	0.000
179	A	365	GLU	0	0.105	-0.100	14.418	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	365	GLU	-1	-1.056	-0.878	12.384	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	366	VAL	0	-0.117	-0.147	11.905	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	366	VAL	0	0.036	0.032	11.056	0.008	0.008	0.000	0.000	0.000	0.000

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