FMO DATABASE

FMODB ID: NZ35Q

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	OptHSide
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	-796422.151997
FMO2-HF: Nuclear repulsion	756112.764671
FMO2-HF: Total energy	-40309.387326
FMO2-MP2: Total energy	-40427.603142

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.
-1.725	1.396	5.458	-4.405	-4.175	-0.023

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 : 0.066 / q_NPA : 0.020

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	-0.027	0.093	4.142	0.073	0.523	0.001	-0.189	-0.262	0.000
4	A	274	HIS	0	0.067	-0.115	3.152	-0.374	1.386	0.010	-0.953	-0.817	0.004
5	A	274	HIS	0	-0.094	0.108	4.172	-0.109	-0.023	-0.001	-0.020	-0.065	0.000
6	A	275	LEU	0	0.133	-0.070	5.029	-0.649	-0.632	-0.002	-0.005	-0.011	0.000
7	A	275	LEU	0	-0.113	0.091	9.310	0.047	0.047	0.000	0.000	0.000	0.000
8	A	276	TRP	0	0.113	-0.093	7.351	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	276	TRP	0	-0.043	0.095	6.735	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	277	GLU	0	0.091	-0.108	3.050	1.207	0.375	0.195	0.808	-0.171	-0.001
11	A	277	GLU	-1	-0.875	-0.805	2.340	-2.519	-1.555	5.189	-3.757	-2.396	-0.025
12	A	278	PHE	0	0.144	-0.022	4.335	-0.199	-0.147	-0.001	-0.012	-0.038	0.000
13	A	278	PHE	0	-0.116	0.064	5.625	0.102	0.102	0.000	0.000	0.000	0.000
14	A	279	ILE	0	0.017	-0.117	5.600	0.180	0.180	0.000	0.000	0.000	0.000
15	A	279	ILE	0	-0.113	0.067	9.052	0.028	0.028	0.000	0.000	0.000	0.000
16	A	280	ARG	0	0.176	-0.087	7.478	0.131	0.131	0.000	0.000	0.000	0.000
17	A	280	ARG	1	0.679	0.978	2.879	0.241	0.614	0.066	-0.192	-0.248	-0.001
18	A	281	ASP	0	0.105	-0.095	6.071	0.276	0.276	0.000	0.000	0.000	0.000
19	A	281	ASP	-1	-0.961	-0.802	3.991	-2.507	-2.256	0.001	-0.085	-0.167	0.000
20	A	282	ILE	0	0.111	-0.085	7.212	0.122	0.122	0.000	0.000	0.000	0.000
21	A	282	ILE	0	-0.114	0.066	9.234	0.028	0.028	0.000	0.000	0.000	0.000
22	A	283	LEU	0	0.014	-0.123	10.405	0.086	0.086	0.000	0.000	0.000	0.000
23	A	283	LEU	0	-0.090	0.093	11.382	0.009	0.009	0.000	0.000	0.000	0.000
24	A	284	ILE	0	0.028	-0.098	10.571	0.086	0.086	0.000	0.000	0.000	0.000
25	A	284	ILE	0	-0.106	0.091	8.129	0.005	0.005	0.000	0.000	0.000	0.000
26	A	285	HIS	0	0.049	-0.071	11.958	0.043	0.043	0.000	0.000	0.000	0.000
27	A	285	HIS	1	0.720	0.970	9.089	0.515	0.515	0.000	0.000	0.000	0.000
28	A	286	PRO	0	0.087	-0.098	12.909	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	287	GLU	0	0.048	-0.002	16.209	0.012	0.012	0.000	0.000	0.000	0.000
30	A	287	GLU	-1	-0.818	-0.759	14.275	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	288	LEU	0	0.031	-0.118	14.174	0.041	0.041	0.000	0.000	0.000	0.000
32	A	288	LEU	0	-0.074	0.096	12.223	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	289	ASN	0	0.163	-0.069	15.101	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	289	ASN	0	-0.169	0.068	14.805	0.013	0.013	0.000	0.000	0.000	0.000
35	A	290	GLU	0	0.134	-0.043	16.164	0.027	0.027	0.000	0.000	0.000	0.000
36	A	290	GLU	-1	-0.994	-0.840	17.898	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	291	GLY	0	0.050	-0.106	18.978	0.014	0.014	0.000	0.000	0.000	0.000
38	A	292	LEU	0	0.048	-0.013	16.043	0.029	0.029	0.000	0.000	0.000	0.000
39	A	292	LEU	0	-0.073	0.100	14.258	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	293	MET	0	0.058	-0.124	15.485	0.020	0.020	0.000	0.000	0.000	0.000
41	A	293	MET	0	-0.087	0.096	11.438	0.001	0.001	0.000	0.000	0.000	0.000
42	A	294	LYS	0	0.070	-0.051	16.847	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	294	LYS	1	0.820	1.017	19.611	0.180	0.180	0.000	0.000	0.000	0.000
44	A	295	TRP	0	0.079	-0.113	17.869	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	295	TRP	0	-0.049	0.124	12.764	0.008	0.008	0.000	0.000	0.000	0.000
46	A	296	GLU	0	0.011	-0.126	18.531	0.014	0.014	0.000	0.000	0.000	0.000
47	A	296	GLU	-1	-0.855	-0.790	20.804	-0.157	-0.157	0.000	0.000	0.000	0.000
48	A	297	ASN	0	0.131	-0.060	20.261	0.013	0.013	0.000	0.000	0.000	0.000
49	A	297	ASN	0	-0.118	0.051	21.964	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	298	ARG	0	0.080	-0.116	18.051	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	298	ARG	1	0.820	1.061	14.413	0.247	0.247	0.000	0.000	0.000	0.000
52	A	299	HIS	0	0.135	-0.074	18.098	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	299	HIS	0	-0.051	0.120	22.156	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	300	GLU	0	0.005	-0.142	20.126	0.003	0.003	0.000	0.000	0.000	0.000
55	A	300	GLU	-1	-0.963	-0.836	21.290	-0.124	-0.124	0.000	0.000	0.000	0.000
56	A	301	GLY	0	0.022	-0.076	16.312	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	302	VAL	0	0.116	-0.015	16.398	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	302	VAL	0	-0.087	0.119	20.261	0.002	0.002	0.000	0.000	0.000	0.000
59	A	303	PHE	0	0.056	-0.090	15.895	0.015	0.015	0.000	0.000	0.000	0.000
60	A	303	PHE	0	-0.058	0.110	13.255	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	304	LYS	0	0.104	-0.090	17.396	0.007	0.007	0.000	0.000	0.000	0.000
62	A	304	LYS	1	0.789	1.009	20.311	0.167	0.167	0.000	0.000	0.000	0.000
63	A	305	PHE	0	0.052	-0.090	17.403	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	305	PHE	0	-0.099	0.056	13.978	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	306	LEU	0	0.061	-0.116	18.249	0.023	0.023	0.000	0.000	0.000	0.000
66	A	306	LEU	0	-0.095	0.118	19.902	0.004	0.004	0.000	0.000	0.000	0.000
67	A	307	ARG	0	0.104	-0.084	19.160	0.024	0.024	0.000	0.000	0.000	0.000
68	A	307	ARG	1	0.721	0.990	19.457	0.190	0.190	0.000	0.000	0.000	0.000
69	A	308	SER	0	0.044	-0.058	18.425	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	308	SER	0	-0.028	0.051	20.145	0.006	0.006	0.000	0.000	0.000	0.000
71	A	309	GLU	0	0.125	-0.115	18.027	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	309	GLU	-1	-0.866	-0.776	21.003	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	310	ALA	0	0.117	-0.078	18.743	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	310	ALA	0	-0.044	0.111	18.926	0.003	0.003	0.000	0.000	0.000	0.000
75	A	311	VAL	0	0.036	-0.116	14.774	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	311	VAL	0	-0.069	0.109	12.841	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	312	ALA	0	0.086	-0.094	13.902	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	312	ALA	0	-0.065	0.103	17.067	0.008	0.008	0.000	0.000	0.000	0.000
79	A	313	GLN	0	0.052	-0.105	15.204	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	313	GLN	0	-0.118	0.086	17.799	0.015	0.015	0.000	0.000	0.000	0.000
81	A	314	LEU	0	0.129	-0.090	13.461	0.033	0.033	0.000	0.000	0.000	0.000
82	A	314	LEU	0	-0.066	0.119	12.573	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	315	TRP	0	0.098	-0.088	10.753	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	315	TRP	0	-0.052	0.097	6.879	0.048	0.048	0.000	0.000	0.000	0.000
85	A	316	GLY	0	0.005	-0.117	11.768	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	317	GLN	0	0.100	0.015	14.252	0.046	0.046	0.000	0.000	0.000	0.000
87	A	317	GLN	0	-0.088	0.095	13.796	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	318	LYS	0	0.057	-0.099	9.584	0.115	0.115	0.000	0.000	0.000	0.000
89	A	318	LYS	1	0.852	1.073	5.962	0.861	0.861	0.000	0.000	0.000	0.000
90	A	319	LYS	0	0.014	-0.101	10.429	0.094	0.094	0.000	0.000	0.000	0.000
91	A	319	LYS	1	0.778	1.031	7.718	0.478	0.478	0.000	0.000	0.000	0.000
92	A	320	LYS	0	0.041	-0.089	11.977	0.043	0.043	0.000	0.000	0.000	0.000
93	A	320	LYS	1	0.858	1.060	13.684	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	321	ASN	0	0.202	-0.080	15.303	0.037	0.037	0.000	0.000	0.000	0.000
95	A	321	ASN	0	-0.145	0.063	15.894	0.008	0.008	0.000	0.000	0.000	0.000
96	A	322	SER	0	0.079	-0.087	17.354	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	322	SER	0	-0.018	0.099	20.718	0.006	0.006	0.000	0.000	0.000	0.000
98	A	323	ASN	0	0.061	-0.041	19.811	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	323	ASN	0	-0.123	0.057	21.248	0.003	0.003	0.000	0.000	0.000	0.000
100	A	324	MET	0	0.118	-0.102	16.847	0.019	0.019	0.000	0.000	0.000	0.000
101	A	324	MET	0	-0.098	0.112	14.195	0.001	0.001	0.000	0.000	0.000	0.000
102	A	325	THR	0	-0.001	-0.057	18.309	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	325	THR	0	-0.012	0.065	21.268	0.000	0.000	0.000	0.000	0.000	0.000
104	A	326	TYR	0	0.180	-0.089	18.052	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	326	TYR	0	-0.037	0.127	17.267	0.011	0.011	0.000	0.000	0.000	0.000
106	A	327	GLU	0	0.068	-0.098	18.853	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	327	GLU	-1	-0.931	-0.820	22.604	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	328	LYS	0	0.091	-0.105	19.099	0.001	0.001	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.796	1.038	18.550	0.138	0.138	0.000	0.000	0.000	0.000
110	A	329	LEU	0	0.100	-0.090	15.120	0.000	0.000	0.000	0.000	0.000	0.000
111	A	329	LEU	0	-0.078	0.112	12.794	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	330	SER	0	0.008	-0.112	15.361	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	330	SER	0	-0.052	0.085	18.996	0.012	0.012	0.000	0.000	0.000	0.000
114	A	331	ARG	0	0.060	-0.110	17.755	0.001	0.001	0.000	0.000	0.000	0.000
115	A	331	ARG	1	0.818	1.061	18.950	0.133	0.133	0.000	0.000	0.000	0.000
116	A	332	ALA	0	0.097	-0.107	14.279	0.040	0.040	0.000	0.000	0.000	0.000
117	A	332	ALA	0	-0.059	0.115	13.327	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	333	MET	0	0.072	-0.105	14.087	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	333	MET	0	-0.088	0.105	12.792	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	334	ARG	0	0.097	-0.066	15.074	0.002	0.002	0.000	0.000	0.000	0.000
121	A	334	ARG	1	0.802	0.999	19.589	0.161	0.161	0.000	0.000	0.000	0.000
122	A	335	TYR	0	-0.011	-0.121	16.476	0.022	0.022	0.000	0.000	0.000	0.000
123	A	335	TYR	0	-0.064	0.093	15.735	0.004	0.004	0.000	0.000	0.000	0.000
124	A	336	TYR	0	0.008	-0.117	14.050	0.032	0.032	0.000	0.000	0.000	0.000
125	A	336	TYR	0	-0.034	0.109	9.337	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	337	TYR	0	0.119	-0.050	15.103	0.001	0.001	0.000	0.000	0.000	0.000
127	A	337	TYR	0	-0.059	0.083	18.340	0.008	0.008	0.000	0.000	0.000	0.000
128	A	338	LYS	0	0.131	-0.055	18.476	0.007	0.007	0.000	0.000	0.000	0.000
129	A	338	LYS	1	0.863	1.061	18.929	0.061	0.061	0.000	0.000	0.000	0.000
130	A	339	ARG	0	0.116	-0.071	15.126	0.019	0.019	0.000	0.000	0.000	0.000
131	A	339	ARG	1	0.853	1.040	10.321	0.130	0.130	0.000	0.000	0.000	0.000
132	A	340	GLU	0	0.055	-0.065	15.755	0.002	0.002	0.000	0.000	0.000	0.000
133	A	340	GLU	-1	-0.884	-0.778	17.662	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	341	ILE	0	0.188	-0.056	12.317	0.015	0.015	0.000	0.000	0.000	0.000
135	A	341	ILE	0	-0.142	0.061	10.024	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	342	LEU	0	-0.006	-0.127	13.164	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	342	LEU	0	-0.085	0.069	12.441	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	343	GLU	0	0.074	-0.124	15.416	0.018	0.018	0.000	0.000	0.000	0.000
139	A	343	GLU	-1	-0.876	-0.757	18.521	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	344	ARG	0	0.093	-0.113	19.069	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	344	ARG	1	0.833	1.047	21.628	0.119	0.119	0.000	0.000	0.000	0.000
142	A	345	VAL	0	0.063	-0.096	21.162	0.011	0.011	0.000	0.000	0.000	0.000
143	A	345	VAL	0	-0.105	0.112	20.409	0.000	0.000	0.000	0.000	0.000	0.000
144	A	346	ASP	0	0.041	-0.141	22.963	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	346	ASP	-1	-0.940	-0.824	26.489	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	347	GLY	0	0.010	-0.095	26.328	0.002	0.002	0.000	0.000	0.000	0.000
147	A	348	ARG	0	-0.016	-0.034	25.077	0.007	0.007	0.000	0.000	0.000	0.000
148	A	348	ARG	1	0.859	1.069	24.345	0.134	0.134	0.000	0.000	0.000	0.000
149	A	349	ARG	0	0.207	-0.059	23.680	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	349	ARG	1	0.889	1.060	25.360	0.115	0.115	0.000	0.000	0.000	0.000
151	A	350	LEU	0	-0.016	-0.097	20.535	0.001	0.001	0.000	0.000	0.000	0.000
152	A	350	LEU	0	-0.062	0.095	20.391	0.000	0.000	0.000	0.000	0.000	0.000
153	A	351	VAL	0	0.155	-0.107	19.520	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	351	VAL	0	-0.095	0.104	20.748	0.004	0.004	0.000	0.000	0.000	0.000
155	A	352	TYR	0	0.032	-0.070	16.754	0.021	0.021	0.000	0.000	0.000	0.000
156	A	352	TYR	0	-0.125	0.044	16.130	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	353	LYS	0	0.168	-0.097	16.947	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	353	LYS	1	0.783	1.033	18.042	0.147	0.147	0.000	0.000	0.000	0.000
159	A	354	PHE	0	0.033	-0.095	13.771	0.006	0.006	0.000	0.000	0.000	0.000
160	A	354	PHE	0	-0.102	0.097	9.703	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	355	GLY	0	0.034	-0.092	14.231	0.025	0.025	0.000	0.000	0.000	0.000
162	A	356	LYS	0	0.123	0.043	14.691	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	356	LYS	1	0.799	1.006	17.864	0.076	0.076	0.000	0.000	0.000	0.000
164	A	357	ASN	0	0.107	-0.049	13.963	0.011	0.011	0.000	0.000	0.000	0.000
165	A	357	ASN	0	-0.202	0.015	13.446	0.014	0.014	0.000	0.000	0.000	0.000
166	A	358	SER	0	-0.007	-0.102	10.358	0.018	0.018	0.000	0.000	0.000	0.000
167	A	358	SER	0	-0.066	0.044	10.265	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	359	SER	0	-0.003	-0.098	9.307	0.022	0.022	0.000	0.000	0.000	0.000
169	A	359	SER	0	-0.020	0.079	9.428	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	360	GLY	0	0.056	-0.081	8.663	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	361	TRP	0	0.107	0.025	9.669	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	361	TRP	0	-0.087	0.088	10.567	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	362	LYS	0	0.082	-0.085	11.787	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	362	LYS	1	0.814	1.032	14.982	0.153	0.153	0.000	0.000	0.000	0.000
175	A	363	GLU	0	0.038	-0.133	15.254	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.943	-0.836	18.283	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	364	GLU	0	0.004	-0.133	17.610	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.972	-0.832	19.515	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	365	GLU	0	0.133	-0.095	14.497	0.023	0.023	0.000	0.000	0.000	0.000
180	A	365	GLU	-1	-0.939	-0.816	12.697	-0.189	-0.189	0.000	0.000	0.000	0.000
181	A	366	VAL	0	-0.114	-0.145	12.036	0.004	0.004	0.000	0.000	0.000	0.000
182	A	366	VAL	0	0.029	0.025	11.137	-0.010	-0.010	0.000	0.000	0.000	0.000

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