FMO DATABASE

FMODB ID: YZY62

Calculation Name: 2GHV-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHV

Chain ID: E

ChEMBL ID:

UniProt ID: P59594

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1952705.008391
FMO2-HF: Nuclear repulsion	1879132.896862
FMO2-HF: Total energy	-73572.111528
FMO2-MP2: Total energy	-73784.924019

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(E:320:THR)

Summations of interaction energy for fragment #1(E:320:THR)

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.
0.525	1.788	0.002	-0.469	-0.794	0.001

Interaction energy analysis for fragmet #1(E:320:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.018

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	E	322	LEU	0	0.051	0.041	3.833	0.139	1.059	-0.002	-0.408	-0.509	0.001
4	E	323	CYS	0	0.002	0.014	5.993	-0.402	-0.402	0.000	0.000	0.000	0.000
5	E	324	PRO	0	0.018	0.027	9.459	0.185	0.185	0.000	0.000	0.000	0.000
6	E	325	PHE	0	0.052	-0.012	12.017	0.037	0.037	0.000	0.000	0.000	0.000
7	E	326	GLY	0	0.042	0.024	13.933	0.039	0.039	0.000	0.000	0.000	0.000
8	E	327	GLU	-1	-0.952	-0.990	13.490	-0.559	-0.559	0.000	0.000	0.000	0.000
9	E	328	VAL	0	-0.030	0.001	16.811	0.005	0.005	0.000	0.000	0.000	0.000
10	E	329	PHE	0	-0.002	-0.019	17.742	0.021	0.021	0.000	0.000	0.000	0.000
11	E	330	ASN	0	-0.017	-0.007	18.652	0.037	0.037	0.000	0.000	0.000	0.000
12	E	331	ALA	0	0.058	0.057	20.749	-0.001	-0.001	0.000	0.000	0.000	0.000
13	E	332	THR	0	0.009	-0.011	21.809	0.015	0.015	0.000	0.000	0.000	0.000
14	E	333	LYS	1	0.907	0.946	24.829	0.122	0.122	0.000	0.000	0.000	0.000
15	E	334	PHE	0	0.061	0.036	23.443	-0.014	-0.014	0.000	0.000	0.000	0.000
16	E	335	PRO	0	0.040	0.038	25.875	0.009	0.009	0.000	0.000	0.000	0.000
17	E	336	SER	0	0.015	-0.005	28.956	0.016	0.016	0.000	0.000	0.000	0.000
18	E	337	VAL	0	0.027	0.013	31.431	-0.011	-0.011	0.000	0.000	0.000	0.000
19	E	338	TYR	0	-0.010	-0.005	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
20	E	339	ALA	0	-0.050	-0.034	31.056	-0.006	-0.006	0.000	0.000	0.000	0.000
21	E	340	TRP	0	-0.060	0.006	25.572	-0.016	-0.016	0.000	0.000	0.000	0.000
22	E	341	GLU	-1	-0.913	-0.947	23.718	-0.224	-0.224	0.000	0.000	0.000	0.000
23	E	342	ARG	1	0.863	0.917	20.977	0.241	0.241	0.000	0.000	0.000	0.000
24	E	343	LYS	1	0.928	0.978	13.505	0.642	0.642	0.000	0.000	0.000	0.000
25	E	344	LYS	1	0.952	0.977	14.537	0.729	0.729	0.000	0.000	0.000	0.000
26	E	345	ILE	0	0.008	-0.001	11.341	-0.108	-0.108	0.000	0.000	0.000	0.000
27	E	346	SER	0	0.021	0.003	10.905	0.118	0.118	0.000	0.000	0.000	0.000
28	E	347	ASN	0	-0.065	-0.028	7.408	-0.156	-0.156	0.000	0.000	0.000	0.000
29	E	348	CYS	0	-0.103	-0.046	4.826	-0.642	-0.642	0.000	0.000	0.000	0.000
30	E	349	VAL	0	0.065	0.034	4.053	0.340	0.683	0.004	-0.061	-0.285	0.000
31	E	350	ALA	0	0.028	-0.003	5.886	-0.387	-0.387	0.000	0.000	0.000	0.000
32	E	351	ASP	-1	-0.846	-0.934	8.692	1.270	1.270	0.000	0.000	0.000	0.000
33	E	352	TYR	0	-0.027	-0.035	10.542	-0.140	-0.140	0.000	0.000	0.000	0.000
34	E	353	SER	0	-0.021	-0.006	13.474	-0.119	-0.119	0.000	0.000	0.000	0.000
35	E	354	VAL	0	-0.018	0.013	11.380	-0.040	-0.040	0.000	0.000	0.000	0.000
36	E	355	LEU	0	-0.055	-0.013	14.302	-0.099	-0.099	0.000	0.000	0.000	0.000
37	E	356	TYR	0	-0.033	-0.018	16.938	0.025	0.025	0.000	0.000	0.000	0.000
38	E	357	ASN	0	-0.004	0.005	20.460	-0.013	-0.013	0.000	0.000	0.000	0.000
39	E	358	SER	0	-0.030	-0.047	22.762	-0.019	-0.019	0.000	0.000	0.000	0.000
40	E	359	THR	0	-0.005	0.019	22.825	-0.026	-0.026	0.000	0.000	0.000	0.000
41	E	360	PHE	0	-0.012	-0.004	24.500	0.014	0.014	0.000	0.000	0.000	0.000
42	E	361	PHE	0	0.001	-0.006	21.798	-0.015	-0.015	0.000	0.000	0.000	0.000
43	E	362	SER	0	0.028	0.013	27.681	0.007	0.007	0.000	0.000	0.000	0.000
44	E	363	THR	0	-0.114	-0.054	29.600	-0.003	-0.003	0.000	0.000	0.000	0.000
45	E	364	PHE	0	0.084	0.021	21.959	-0.005	-0.005	0.000	0.000	0.000	0.000
46	E	365	LYS	1	0.913	0.976	27.708	-0.008	-0.008	0.000	0.000	0.000	0.000
47	E	366	CYS	0	-0.071	0.001	22.907	0.019	0.019	0.000	0.000	0.000	0.000
48	E	367	TYR	0	-0.010	-0.014	27.108	0.008	0.008	0.000	0.000	0.000	0.000
49	E	368	GLY	0	0.101	0.045	27.142	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	369	VAL	0	-0.003	0.011	24.719	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	370	SER	0	0.013	0.005	26.270	0.004	0.004	0.000	0.000	0.000	0.000
52	E	371	ALA	0	0.043	0.003	26.140	0.007	0.007	0.000	0.000	0.000	0.000
53	E	372	THR	0	-0.012	-0.025	25.716	0.010	0.010	0.000	0.000	0.000	0.000
54	E	373	LYS	1	0.931	0.975	22.451	-0.009	-0.009	0.000	0.000	0.000	0.000
55	E	374	LEU	0	0.065	0.038	22.122	-0.007	-0.007	0.000	0.000	0.000	0.000
56	E	375	ASN	0	0.015	0.002	15.148	0.071	0.071	0.000	0.000	0.000	0.000
57	E	376	ASP	-1	-0.880	-0.935	17.217	0.013	0.013	0.000	0.000	0.000	0.000
58	E	377	LEU	0	-0.060	-0.042	18.225	-0.021	-0.021	0.000	0.000	0.000	0.000
59	E	378	CYS	0	-0.067	-0.027	13.834	0.040	0.040	0.000	0.000	0.000	0.000
60	E	379	PHE	0	-0.043	-0.018	13.923	0.008	0.008	0.000	0.000	0.000	0.000
61	E	380	SER	0	0.031	0.014	10.533	-0.074	-0.074	0.000	0.000	0.000	0.000
62	E	381	ASN	0	-0.054	-0.040	11.266	-0.209	-0.209	0.000	0.000	0.000	0.000
63	E	382	VAL	0	0.020	0.024	13.894	0.067	0.067	0.000	0.000	0.000	0.000
64	E	383	TYR	0	-0.017	0.004	16.216	-0.105	-0.105	0.000	0.000	0.000	0.000
65	E	384	ALA	0	0.028	0.004	18.320	0.045	0.045	0.000	0.000	0.000	0.000
66	E	385	ASP	-1	-0.765	-0.844	20.081	-0.218	-0.218	0.000	0.000	0.000	0.000
67	E	386	SER	0	0.020	0.004	22.729	0.026	0.026	0.000	0.000	0.000	0.000
68	E	387	PHE	0	-0.015	-0.019	25.157	-0.009	-0.009	0.000	0.000	0.000	0.000
69	E	388	VAL	0	0.019	0.020	28.813	0.011	0.011	0.000	0.000	0.000	0.000
70	E	389	VAL	0	-0.023	-0.008	31.604	-0.005	-0.005	0.000	0.000	0.000	0.000
71	E	390	LYS	1	0.965	0.987	34.700	0.031	0.031	0.000	0.000	0.000	0.000
72	E	391	GLY	0	0.034	0.010	36.434	-0.001	-0.001	0.000	0.000	0.000	0.000
73	E	392	ASP	-1	-0.924	-0.981	37.491	-0.007	-0.007	0.000	0.000	0.000	0.000
74	E	393	ASP	-1	-0.880	-0.918	37.255	-0.037	-0.037	0.000	0.000	0.000	0.000
75	E	394	VAL	0	-0.006	0.006	32.306	-0.005	-0.005	0.000	0.000	0.000	0.000
76	E	395	ARG	1	0.904	0.954	34.088	0.018	0.018	0.000	0.000	0.000	0.000
77	E	396	GLN	0	0.013	0.001	36.383	-0.004	-0.004	0.000	0.000	0.000	0.000
78	E	397	ILE	0	-0.033	0.004	29.684	-0.007	-0.007	0.000	0.000	0.000	0.000
79	E	398	ALA	0	0.020	-0.010	31.595	0.006	0.006	0.000	0.000	0.000	0.000
80	E	399	PRO	0	0.026	0.018	31.399	-0.005	-0.005	0.000	0.000	0.000	0.000
81	E	400	GLY	0	0.026	0.014	33.984	0.006	0.006	0.000	0.000	0.000	0.000
82	E	401	GLN	0	-0.104	-0.022	36.466	0.006	0.006	0.000	0.000	0.000	0.000
83	E	402	THR	0	-0.027	-0.027	38.708	-0.004	-0.004	0.000	0.000	0.000	0.000
84	E	403	GLY	0	-0.020	-0.006	41.113	0.004	0.004	0.000	0.000	0.000	0.000
85	E	404	VAL	0	0.029	0.015	40.800	-0.003	-0.003	0.000	0.000	0.000	0.000
86	E	405	ILE	0	-0.004	0.008	35.131	-0.006	-0.006	0.000	0.000	0.000	0.000
87	E	406	ALA	0	0.029	0.013	35.984	-0.007	-0.007	0.000	0.000	0.000	0.000
88	E	407	ASP	-1	-0.883	-0.950	37.064	-0.056	-0.056	0.000	0.000	0.000	0.000
89	E	408	TYR	0	-0.029	-0.032	39.178	-0.006	-0.006	0.000	0.000	0.000	0.000
90	E	409	ASN	0	-0.051	-0.028	35.077	-0.007	-0.007	0.000	0.000	0.000	0.000
91	E	410	TYR	0	0.024	-0.032	26.300	-0.002	-0.002	0.000	0.000	0.000	0.000
92	E	411	LYS	1	0.942	1.004	32.621	0.070	0.070	0.000	0.000	0.000	0.000
93	E	412	LEU	0	-0.002	0.010	28.176	-0.011	-0.011	0.000	0.000	0.000	0.000
94	E	413	PRO	0	-0.010	-0.010	29.451	0.006	0.006	0.000	0.000	0.000	0.000
95	E	414	ASP	-1	-0.901	-0.968	32.281	-0.043	-0.043	0.000	0.000	0.000	0.000
96	E	415	ASP	-1	-0.964	-0.977	31.105	-0.068	-0.068	0.000	0.000	0.000	0.000
97	E	416	PHE	0	-0.054	-0.021	25.146	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	417	MET	0	0.028	0.012	24.299	0.019	0.019	0.000	0.000	0.000	0.000
99	E	418	GLY	0	0.050	0.015	23.097	-0.021	-0.021	0.000	0.000	0.000	0.000
100	E	420	VAL	0	-0.001	-0.001	24.419	-0.018	-0.018	0.000	0.000	0.000	0.000
101	E	421	LEU	0	-0.015	-0.004	21.697	0.018	0.018	0.000	0.000	0.000	0.000
102	E	422	ALA	0	0.010	-0.002	25.983	-0.016	-0.016	0.000	0.000	0.000	0.000
103	E	423	TRP	0	0.030	0.004	23.717	0.017	0.017	0.000	0.000	0.000	0.000
104	E	424	ASN	0	-0.024	-0.006	29.472	-0.011	-0.011	0.000	0.000	0.000	0.000
105	E	425	THR	0	0.009	-0.042	28.854	0.007	0.007	0.000	0.000	0.000	0.000
106	E	426	ARG	1	0.968	0.989	31.932	-0.017	-0.017	0.000	0.000	0.000	0.000
107	E	427	ASN	0	-0.049	-0.041	32.821	-0.005	-0.005	0.000	0.000	0.000	0.000
108	E	428	ILE	0	-0.010	-0.001	28.348	0.000	0.000	0.000	0.000	0.000	0.000
109	E	429	ASP	-1	-0.737	-0.804	31.036	-0.057	-0.057	0.000	0.000	0.000	0.000
110	E	430	ALA	0	-0.022	0.004	33.930	-0.005	-0.005	0.000	0.000	0.000	0.000
111	E	431	THR	0	-0.008	0.004	37.565	0.000	0.000	0.000	0.000	0.000	0.000
112	E	432	SER	0	-0.027	-0.029	40.237	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	433	THR	0	0.052	0.007	42.728	0.001	0.001	0.000	0.000	0.000	0.000
114	E	434	GLY	0	-0.016	0.009	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	435	ASN	0	-0.075	-0.048	35.115	-0.007	-0.007	0.000	0.000	0.000	0.000
116	E	436	TYR	0	0.035	-0.029	39.601	0.002	0.002	0.000	0.000	0.000	0.000
117	E	437	ASN	0	-0.020	-0.002	35.041	-0.005	-0.005	0.000	0.000	0.000	0.000
118	E	438	TYR	0	-0.103	-0.057	30.847	-0.010	-0.010	0.000	0.000	0.000	0.000
119	E	439	LYS	1	0.983	0.996	35.984	0.091	0.091	0.000	0.000	0.000	0.000
120	E	440	TYR	0	-0.015	-0.005	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
121	E	441	ARG	1	0.833	0.899	37.633	0.097	0.097	0.000	0.000	0.000	0.000
122	E	442	TYR	0	-0.022	-0.029	40.521	0.004	0.004	0.000	0.000	0.000	0.000
123	E	443	LEU	0	-0.031	0.008	43.665	0.003	0.003	0.000	0.000	0.000	0.000
124	E	444	ARG	1	0.860	0.896	38.907	0.089	0.089	0.000	0.000	0.000	0.000
125	E	445	HIS	0	-0.003	0.031	44.357	0.004	0.004	0.000	0.000	0.000	0.000
126	E	446	GLY	0	0.021	0.015	43.435	-0.004	-0.004	0.000	0.000	0.000	0.000
127	E	447	LYS	1	0.921	0.960	40.314	0.050	0.050	0.000	0.000	0.000	0.000
128	E	448	LEU	0	-0.057	-0.007	34.610	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	449	ARG	1	0.938	0.966	35.173	0.091	0.091	0.000	0.000	0.000	0.000
130	E	450	PRO	0	0.017	-0.021	31.670	-0.003	-0.003	0.000	0.000	0.000	0.000
131	E	451	PHE	0	-0.031	-0.009	26.548	-0.010	-0.010	0.000	0.000	0.000	0.000
132	E	452	GLU	-1	-0.873	-0.918	29.646	-0.128	-0.128	0.000	0.000	0.000	0.000
133	E	453	ARG	1	0.859	0.910	28.589	0.189	0.189	0.000	0.000	0.000	0.000
134	E	454	ASP	-1	-0.776	-0.866	32.672	-0.110	-0.110	0.000	0.000	0.000	0.000
135	E	455	ILE	0	0.014	0.008	31.424	0.005	0.005	0.000	0.000	0.000	0.000
136	E	456	SER	0	-0.048	-0.013	35.466	0.003	0.003	0.000	0.000	0.000	0.000
137	E	457	ASN	0	0.011	-0.016	38.938	0.006	0.006	0.000	0.000	0.000	0.000
138	E	458	VAL	0	0.024	0.019	41.486	0.000	0.000	0.000	0.000	0.000	0.000
139	E	459	PRO	0	-0.016	-0.010	44.682	0.002	0.002	0.000	0.000	0.000	0.000
140	E	460	PHE	0	0.009	-0.002	46.828	-0.001	-0.001	0.000	0.000	0.000	0.000
141	E	461	SER	0	0.073	-0.004	49.001	0.004	0.004	0.000	0.000	0.000	0.000
142	E	462	PRO	0	-0.003	-0.012	51.620	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	463	ASP	-1	-0.868	-0.919	52.978	-0.052	-0.052	0.000	0.000	0.000	0.000
144	E	464	GLY	0	-0.007	0.000	51.129	0.000	0.000	0.000	0.000	0.000	0.000
145	E	465	LYS	1	0.875	0.955	51.481	0.045	0.045	0.000	0.000	0.000	0.000
146	E	466	PRO	0	0.025	0.000	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	467	CYS	0	-0.020	0.035	51.117	0.001	0.001	0.000	0.000	0.000	0.000
148	E	468	THR	0	-0.008	-0.012	51.628	-0.003	-0.003	0.000	0.000	0.000	0.000
149	E	469	PRO	0	0.006	0.026	50.459	0.003	0.003	0.000	0.000	0.000	0.000
150	E	470	PRO	0	0.003	-0.003	53.754	-0.002	-0.002	0.000	0.000	0.000	0.000
151	E	471	ALA	0	-0.004	-0.009	56.259	0.002	0.002	0.000	0.000	0.000	0.000
152	E	472	LEU	0	0.026	-0.006	56.650	0.000	0.000	0.000	0.000	0.000	0.000
153	E	473	ASN	0	-0.039	-0.029	56.561	-0.001	-0.001	0.000	0.000	0.000	0.000
154	E	475	TYR	0	-0.002	-0.005	50.325	0.002	0.002	0.000	0.000	0.000	0.000
155	E	476	TRP	0	0.052	0.024	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
156	E	477	PRO	0	0.018	0.013	43.121	0.003	0.003	0.000	0.000	0.000	0.000
157	E	478	LEU	0	-0.034	-0.017	38.910	0.000	0.000	0.000	0.000	0.000	0.000
158	E	479	ASN	0	-0.015	-0.010	41.955	0.002	0.002	0.000	0.000	0.000	0.000
159	E	480	ASP	-1	-0.862	-0.925	40.550	-0.065	-0.065	0.000	0.000	0.000	0.000
160	E	481	TYR	0	-0.109	-0.105	36.465	0.003	0.003	0.000	0.000	0.000	0.000
161	E	482	GLY	0	0.059	0.027	40.781	-0.002	-0.002	0.000	0.000	0.000	0.000
162	E	483	PHE	0	-0.058	-0.025	36.226	0.005	0.005	0.000	0.000	0.000	0.000
163	E	484	TYR	0	0.057	0.067	40.260	-0.001	-0.001	0.000	0.000	0.000	0.000
164	E	485	THR	0	-0.044	-0.032	40.322	0.002	0.002	0.000	0.000	0.000	0.000
165	E	486	THR	0	-0.009	-0.010	41.825	0.004	0.004	0.000	0.000	0.000	0.000
166	E	487	THR	0	0.023	0.025	43.020	-0.002	-0.002	0.000	0.000	0.000	0.000
167	E	488	GLY	0	0.047	0.023	43.153	0.003	0.003	0.000	0.000	0.000	0.000
168	E	489	ILE	0	0.055	0.009	38.520	-0.003	-0.003	0.000	0.000	0.000	0.000
169	E	490	GLY	0	0.061	0.040	39.341	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	491	TYR	0	-0.030	-0.017	40.924	-0.005	-0.005	0.000	0.000	0.000	0.000
171	E	492	GLN	0	-0.030	-0.005	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
172	E	493	PRO	0	0.019	0.021	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
173	E	494	TYR	0	0.001	0.010	31.922	0.010	0.010	0.000	0.000	0.000	0.000
174	E	495	ARG	1	0.803	0.909	25.795	0.050	0.050	0.000	0.000	0.000	0.000
175	E	496	VAL	0	-0.002	-0.013	27.634	0.016	0.016	0.000	0.000	0.000	0.000
176	E	497	VAL	0	0.017	0.003	20.903	-0.017	-0.017	0.000	0.000	0.000	0.000
177	E	498	VAL	0	-0.017	-0.003	24.266	0.024	0.024	0.000	0.000	0.000	0.000
178	E	499	LEU	0	-0.012	-0.004	18.335	-0.031	-0.031	0.000	0.000	0.000	0.000
179	E	500	SER	0	0.014	0.007	21.038	0.030	0.030	0.000	0.000	0.000	0.000
180	E	501	PHE	0	-0.012	-0.021	19.368	-0.022	-0.022	0.000	0.000	0.000	0.000
181	E	502	GLU	-1	-0.934	-0.960	17.352	-0.255	-0.255	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:320:THR)