FMO DATABASE

FMODB ID: V5R81

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1954404.428465
FMO2-HF: Nuclear repulsion	1880831.346437
FMO2-HF: Total energy	-73573.082028
FMO2-MP2: Total energy	-73785.945587

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.
-0.086	1.104	0.006	-0.403	-0.793	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 : -0.013 / q_NPA : -0.024

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	0.049	0.042	3.726	0.212	1.083	0.003	-0.348	-0.526	0.001
4	E	323	CYS	0	-0.066	-0.046	6.011	-0.309	-0.309	0.000	0.000	0.000	0.000
5	E	324	PRO	0	0.017	0.023	9.483	0.200	0.200	0.000	0.000	0.000	0.000
6	E	325	PHE	0	0.045	-0.014	12.037	0.031	0.031	0.000	0.000	0.000	0.000
7	E	326	GLY	0	0.037	0.022	13.953	0.034	0.034	0.000	0.000	0.000	0.000
8	E	327	GLU	-1	-0.840	-0.914	13.453	-0.449	-0.449	0.000	0.000	0.000	0.000
9	E	328	VAL	0	-0.016	0.003	16.980	0.001	0.001	0.000	0.000	0.000	0.000
10	E	329	PHE	0	0.002	-0.013	17.668	0.018	0.018	0.000	0.000	0.000	0.000
11	E	330	ASN	0	-0.018	-0.011	18.854	0.034	0.034	0.000	0.000	0.000	0.000
12	E	331	ALA	0	0.045	0.051	20.768	0.009	0.009	0.000	0.000	0.000	0.000
13	E	332	THR	0	0.009	-0.013	21.825	0.010	0.010	0.000	0.000	0.000	0.000
14	E	333	LYS	1	0.913	0.950	24.876	0.068	0.068	0.000	0.000	0.000	0.000
15	E	334	PHE	0	0.058	0.033	23.399	-0.012	-0.012	0.000	0.000	0.000	0.000
16	E	335	PRO	0	0.024	0.034	25.817	0.011	0.011	0.000	0.000	0.000	0.000
17	E	336	SER	0	0.031	-0.001	28.818	0.011	0.011	0.000	0.000	0.000	0.000
18	E	337	VAL	0	0.021	0.013	31.250	-0.010	-0.010	0.000	0.000	0.000	0.000
19	E	338	TYR	0	-0.007	-0.005	32.600	-0.006	-0.006	0.000	0.000	0.000	0.000
20	E	339	ALA	0	-0.055	-0.028	30.874	-0.006	-0.006	0.000	0.000	0.000	0.000
21	E	340	TRP	0	-0.053	0.007	25.688	-0.013	-0.013	0.000	0.000	0.000	0.000
22	E	341	GLU	-1	-0.902	-0.946	23.599	-0.182	-0.182	0.000	0.000	0.000	0.000
23	E	342	ARG	1	0.827	0.880	21.206	0.260	0.260	0.000	0.000	0.000	0.000
24	E	343	LYS	1	0.822	0.911	13.587	0.509	0.509	0.000	0.000	0.000	0.000
25	E	344	LYS	1	0.879	0.945	14.844	0.607	0.607	0.000	0.000	0.000	0.000
26	E	345	ILE	0	-0.002	0.000	11.657	-0.078	-0.078	0.000	0.000	0.000	0.000
27	E	346	SER	0	0.037	0.015	11.069	0.079	0.079	0.000	0.000	0.000	0.000
28	E	347	ASN	0	-0.044	-0.009	7.518	-0.159	-0.159	0.000	0.000	0.000	0.000
29	E	348	CYS	0	-0.003	0.008	5.029	-0.775	-0.775	0.000	0.000	0.000	0.000
30	E	349	VAL	0	0.032	0.029	4.187	0.244	0.563	0.003	-0.055	-0.267	0.000
31	E	350	ALA	0	0.015	-0.012	6.187	-0.284	-0.284	0.000	0.000	0.000	0.000
32	E	351	ASP	-1	-0.817	-0.900	8.823	0.961	0.961	0.000	0.000	0.000	0.000
33	E	352	TYR	0	-0.026	-0.032	10.552	-0.121	-0.121	0.000	0.000	0.000	0.000
34	E	353	SER	0	-0.037	-0.031	13.201	-0.082	-0.082	0.000	0.000	0.000	0.000
35	E	354	VAL	0	-0.030	0.002	11.295	-0.016	-0.016	0.000	0.000	0.000	0.000
36	E	355	LEU	0	-0.055	-0.011	14.314	-0.073	-0.073	0.000	0.000	0.000	0.000
37	E	356	TYR	0	-0.024	-0.014	16.953	0.032	0.032	0.000	0.000	0.000	0.000
38	E	357	ASN	0	-0.001	0.003	20.475	-0.020	-0.020	0.000	0.000	0.000	0.000
39	E	358	SER	0	-0.028	-0.037	22.775	-0.015	-0.015	0.000	0.000	0.000	0.000
40	E	359	THR	0	-0.008	0.017	22.826	-0.018	-0.018	0.000	0.000	0.000	0.000
41	E	360	PHE	0	-0.009	-0.008	24.514	0.005	0.005	0.000	0.000	0.000	0.000
42	E	361	PHE	0	0.006	-0.003	21.779	-0.010	-0.010	0.000	0.000	0.000	0.000
43	E	362	SER	0	0.027	0.012	27.704	0.005	0.005	0.000	0.000	0.000	0.000
44	E	363	THR	0	-0.107	-0.058	29.756	-0.002	-0.002	0.000	0.000	0.000	0.000
45	E	364	PHE	0	0.082	0.028	22.137	-0.004	-0.004	0.000	0.000	0.000	0.000
46	E	365	LYS	1	0.916	0.981	28.002	0.041	0.041	0.000	0.000	0.000	0.000
47	E	366	CYS	0	-0.062	-0.006	23.161	0.016	0.016	0.000	0.000	0.000	0.000
48	E	367	TYR	0	-0.004	-0.014	27.347	0.013	0.013	0.000	0.000	0.000	0.000
49	E	368	GLY	0	0.101	0.048	27.366	-0.010	-0.010	0.000	0.000	0.000	0.000
50	E	369	VAL	0	-0.013	0.007	24.610	-0.008	-0.008	0.000	0.000	0.000	0.000
51	E	370	SER	0	0.016	0.004	26.466	0.010	0.010	0.000	0.000	0.000	0.000
52	E	371	ALA	0	0.061	0.008	26.328	-0.001	-0.001	0.000	0.000	0.000	0.000
53	E	372	THR	0	-0.011	-0.015	25.887	-0.002	-0.002	0.000	0.000	0.000	0.000
54	E	373	LYS	1	0.909	0.955	22.617	0.137	0.137	0.000	0.000	0.000	0.000
55	E	374	LEU	0	0.054	0.038	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
56	E	375	ASN	0	0.015	0.001	15.463	0.048	0.048	0.000	0.000	0.000	0.000
57	E	376	ASP	-1	-0.869	-0.934	17.423	-0.191	-0.191	0.000	0.000	0.000	0.000
58	E	377	LEU	0	-0.054	-0.037	18.458	-0.013	-0.013	0.000	0.000	0.000	0.000
59	E	378	CYS	0	-0.062	-0.021	14.104	0.047	0.047	0.000	0.000	0.000	0.000
60	E	379	PHE	0	-0.060	-0.029	14.187	0.007	0.007	0.000	0.000	0.000	0.000
61	E	380	SER	0	0.047	0.023	10.809	-0.036	-0.036	0.000	0.000	0.000	0.000
62	E	381	ASN	0	-0.034	-0.027	11.469	-0.236	-0.236	0.000	0.000	0.000	0.000
63	E	382	VAL	0	-0.003	0.007	14.080	0.080	0.080	0.000	0.000	0.000	0.000
64	E	383	TYR	0	-0.001	0.016	16.421	-0.080	-0.080	0.000	0.000	0.000	0.000
65	E	384	ALA	0	0.033	0.004	18.540	0.038	0.038	0.000	0.000	0.000	0.000
66	E	385	ASP	-1	-0.754	-0.821	20.325	-0.234	-0.234	0.000	0.000	0.000	0.000
67	E	386	SER	0	0.013	0.000	22.702	0.021	0.021	0.000	0.000	0.000	0.000
68	E	387	PHE	0	-0.004	-0.014	25.243	-0.003	-0.003	0.000	0.000	0.000	0.000
69	E	388	VAL	0	0.009	0.018	28.818	0.007	0.007	0.000	0.000	0.000	0.000
70	E	389	VAL	0	-0.022	-0.011	31.623	-0.004	-0.004	0.000	0.000	0.000	0.000
71	E	390	LYS	1	0.859	0.931	34.756	0.038	0.038	0.000	0.000	0.000	0.000
72	E	391	GLY	0	0.036	0.013	36.505	-0.003	-0.003	0.000	0.000	0.000	0.000
73	E	392	ASP	-1	-0.891	-0.961	37.554	-0.028	-0.028	0.000	0.000	0.000	0.000
74	E	393	ASP	-1	-0.842	-0.909	37.554	-0.052	-0.052	0.000	0.000	0.000	0.000
75	E	394	VAL	0	-0.008	0.008	32.577	-0.006	-0.006	0.000	0.000	0.000	0.000
76	E	395	ARG	1	0.861	0.923	34.366	0.045	0.045	0.000	0.000	0.000	0.000
77	E	396	GLN	0	-0.020	-0.015	36.651	-0.005	-0.005	0.000	0.000	0.000	0.000
78	E	397	ILE	0	-0.032	0.003	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
79	E	398	ALA	0	0.013	-0.010	31.860	0.001	0.001	0.000	0.000	0.000	0.000
80	E	399	PRO	0	0.031	0.023	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
81	E	400	GLY	0	0.041	0.024	34.217	0.007	0.007	0.000	0.000	0.000	0.000
82	E	401	GLN	0	-0.086	-0.005	36.670	0.010	0.010	0.000	0.000	0.000	0.000
83	E	402	THR	0	-0.021	-0.025	38.951	-0.003	-0.003	0.000	0.000	0.000	0.000
84	E	403	GLY	0	0.002	0.004	41.365	0.004	0.004	0.000	0.000	0.000	0.000
85	E	404	VAL	0	0.031	0.013	41.125	-0.004	-0.004	0.000	0.000	0.000	0.000
86	E	405	ILE	0	-0.007	0.005	35.347	-0.005	-0.005	0.000	0.000	0.000	0.000
87	E	406	ALA	0	0.032	0.017	36.221	-0.007	-0.007	0.000	0.000	0.000	0.000
88	E	407	ASP	-1	-0.803	-0.897	37.301	-0.075	-0.075	0.000	0.000	0.000	0.000
89	E	408	TYR	0	-0.015	-0.020	39.396	-0.005	-0.005	0.000	0.000	0.000	0.000
90	E	409	ASN	0	-0.045	-0.024	35.311	-0.002	-0.002	0.000	0.000	0.000	0.000
91	E	410	TYR	0	0.029	-0.030	26.604	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	411	LYS	1	0.933	0.996	32.834	0.098	0.098	0.000	0.000	0.000	0.000
93	E	412	LEU	0	0.000	0.010	28.274	-0.011	-0.011	0.000	0.000	0.000	0.000
94	E	413	PRO	0	-0.010	-0.011	29.658	0.009	0.009	0.000	0.000	0.000	0.000
95	E	414	ASP	-1	-0.877	-0.965	32.491	-0.087	-0.087	0.000	0.000	0.000	0.000
96	E	415	ASP	-1	-0.957	-0.972	31.523	-0.131	-0.131	0.000	0.000	0.000	0.000
97	E	416	PHE	0	-0.068	-0.026	25.355	-0.008	-0.008	0.000	0.000	0.000	0.000
98	E	417	MET	0	0.020	0.010	23.824	0.015	0.015	0.000	0.000	0.000	0.000
99	E	418	GLY	0	0.048	0.013	23.338	-0.024	-0.024	0.000	0.000	0.000	0.000
100	E	420	VAL	0	-0.005	0.000	24.685	-0.014	-0.014	0.000	0.000	0.000	0.000
101	E	421	LEU	0	-0.016	0.001	22.005	0.015	0.015	0.000	0.000	0.000	0.000
102	E	422	ALA	0	0.003	-0.009	26.277	-0.009	-0.009	0.000	0.000	0.000	0.000
103	E	423	TRP	0	0.029	0.006	23.651	0.010	0.010	0.000	0.000	0.000	0.000
104	E	424	ASN	0	-0.026	-0.008	29.488	-0.005	-0.005	0.000	0.000	0.000	0.000
105	E	425	THR	0	0.014	-0.037	28.851	0.006	0.006	0.000	0.000	0.000	0.000
106	E	426	ARG	1	0.933	0.974	31.949	-0.007	-0.007	0.000	0.000	0.000	0.000
107	E	427	ASN	0	-0.028	-0.037	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
108	E	428	ILE	0	0.000	0.007	28.333	0.003	0.003	0.000	0.000	0.000	0.000
109	E	429	ASP	-1	-0.733	-0.781	30.952	-0.045	-0.045	0.000	0.000	0.000	0.000
110	E	430	ALA	0	-0.021	0.004	33.950	-0.005	-0.005	0.000	0.000	0.000	0.000
111	E	431	THR	0	-0.009	-0.003	37.584	0.002	0.002	0.000	0.000	0.000	0.000
112	E	432	SER	0	0.007	-0.007	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	433	THR	0	0.042	0.009	42.915	0.000	0.000	0.000	0.000	0.000	0.000
114	E	434	GLY	0	-0.020	0.002	42.662	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	435	ASN	0	-0.061	-0.036	35.125	-0.003	-0.003	0.000	0.000	0.000	0.000
116	E	436	TYR	0	0.046	0.001	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
117	E	437	ASN	0	-0.065	-0.035	35.030	-0.006	-0.006	0.000	0.000	0.000	0.000
118	E	438	TYR	0	-0.081	-0.047	30.812	-0.008	-0.008	0.000	0.000	0.000	0.000
119	E	439	LYS	1	0.914	0.948	35.847	0.064	0.064	0.000	0.000	0.000	0.000
120	E	440	TYR	0	-0.020	0.002	36.409	-0.005	-0.005	0.000	0.000	0.000	0.000
121	E	441	ARG	1	0.824	0.892	37.259	0.095	0.095	0.000	0.000	0.000	0.000
122	E	442	TYR	0	-0.038	-0.041	40.414	0.001	0.001	0.000	0.000	0.000	0.000
123	E	443	LEU	0	-0.033	0.005	43.771	0.002	0.002	0.000	0.000	0.000	0.000
124	E	444	ARG	1	0.810	0.869	38.359	0.098	0.098	0.000	0.000	0.000	0.000
125	E	445	HIS	0	-0.023	0.016	44.484	0.002	0.002	0.000	0.000	0.000	0.000
126	E	446	GLY	0	0.016	0.012	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
127	E	447	LYS	1	0.803	0.885	40.601	0.069	0.069	0.000	0.000	0.000	0.000
128	E	448	LEU	0	-0.079	-0.013	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	449	ARG	1	0.935	0.957	35.357	0.109	0.109	0.000	0.000	0.000	0.000
130	E	450	PRO	0	0.018	-0.019	31.855	-0.002	-0.002	0.000	0.000	0.000	0.000
131	E	451	PHE	0	-0.027	-0.009	26.613	-0.010	-0.010	0.000	0.000	0.000	0.000
132	E	452	GLU	-1	-0.797	-0.864	29.821	-0.131	-0.131	0.000	0.000	0.000	0.000
133	E	453	ARG	1	0.852	0.904	27.828	0.175	0.175	0.000	0.000	0.000	0.000
134	E	454	ASP	-1	-0.772	-0.856	32.759	-0.103	-0.103	0.000	0.000	0.000	0.000
135	E	455	ILE	0	0.014	0.009	31.151	0.005	0.005	0.000	0.000	0.000	0.000
136	E	456	SER	0	-0.036	-0.013	35.172	0.006	0.006	0.000	0.000	0.000	0.000
137	E	457	ASN	0	0.030	-0.010	38.632	0.003	0.003	0.000	0.000	0.000	0.000
138	E	458	VAL	0	0.010	0.011	41.213	0.002	0.002	0.000	0.000	0.000	0.000
139	E	459	PRO	0	-0.011	-0.005	44.385	0.000	0.000	0.000	0.000	0.000	0.000
140	E	460	PHE	0	0.012	0.000	46.761	-0.002	-0.002	0.000	0.000	0.000	0.000
141	E	461	SER	0	0.085	0.010	48.712	0.004	0.004	0.000	0.000	0.000	0.000
142	E	462	PRO	0	0.002	-0.014	51.472	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	463	ASP	-1	-0.819	-0.881	53.013	-0.051	-0.051	0.000	0.000	0.000	0.000
144	E	464	GLY	0	0.000	0.008	51.038	0.000	0.000	0.000	0.000	0.000	0.000
145	E	465	LYS	1	0.823	0.911	51.299	0.045	0.045	0.000	0.000	0.000	0.000
146	E	466	PRO	0	0.022	-0.004	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	467	CYS	0	-0.051	0.014	50.801	0.000	0.000	0.000	0.000	0.000	0.000
148	E	468	THR	0	0.005	-0.002	51.320	-0.002	-0.002	0.000	0.000	0.000	0.000
149	E	469	PRO	0	0.013	0.027	50.197	0.002	0.002	0.000	0.000	0.000	0.000
150	E	470	PRO	0	-0.010	-0.009	53.495	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	471	ALA	0	-0.001	-0.007	56.016	0.002	0.002	0.000	0.000	0.000	0.000
152	E	472	LEU	0	0.031	-0.003	56.393	-0.001	-0.001	0.000	0.000	0.000	0.000
153	E	473	ASN	0	-0.028	-0.013	56.254	-0.002	-0.002	0.000	0.000	0.000	0.000
154	E	475	TYR	0	-0.007	-0.015	50.093	0.002	0.002	0.000	0.000	0.000	0.000
155	E	476	TRP	0	0.057	0.029	45.051	-0.004	-0.004	0.000	0.000	0.000	0.000
156	E	477	PRO	0	0.020	0.015	42.799	0.002	0.002	0.000	0.000	0.000	0.000
157	E	478	LEU	0	-0.016	-0.002	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
158	E	479	ASN	0	-0.011	-0.014	41.786	0.005	0.005	0.000	0.000	0.000	0.000
159	E	480	ASP	-1	-0.845	-0.910	40.428	-0.056	-0.056	0.000	0.000	0.000	0.000
160	E	481	TYR	0	-0.064	-0.071	36.390	0.001	0.001	0.000	0.000	0.000	0.000
161	E	482	GLY	0	0.059	0.023	40.700	0.000	0.000	0.000	0.000	0.000	0.000
162	E	483	PHE	0	-0.059	-0.027	36.206	0.003	0.003	0.000	0.000	0.000	0.000
163	E	484	TYR	0	0.051	0.042	40.279	0.001	0.001	0.000	0.000	0.000	0.000
164	E	485	THR	0	-0.031	-0.026	40.484	-0.001	-0.001	0.000	0.000	0.000	0.000
165	E	486	THR	0	-0.020	-0.013	41.843	0.002	0.002	0.000	0.000	0.000	0.000
166	E	487	THR	0	0.021	0.023	42.927	-0.002	-0.002	0.000	0.000	0.000	0.000
167	E	488	GLY	0	0.058	0.029	43.170	0.002	0.002	0.000	0.000	0.000	0.000
168	E	489	ILE	0	0.055	0.007	38.303	-0.003	-0.003	0.000	0.000	0.000	0.000
169	E	490	GLY	0	0.065	0.041	39.357	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	491	TYR	0	-0.003	-0.006	40.942	-0.005	-0.005	0.000	0.000	0.000	0.000
171	E	492	GLN	0	-0.026	-0.001	37.384	0.000	0.000	0.000	0.000	0.000	0.000
172	E	493	PRO	0	0.020	0.018	33.894	-0.003	-0.003	0.000	0.000	0.000	0.000
173	E	494	TYR	0	-0.003	0.010	31.974	0.009	0.009	0.000	0.000	0.000	0.000
174	E	495	ARG	1	0.805	0.899	25.875	0.041	0.041	0.000	0.000	0.000	0.000
175	E	496	VAL	0	-0.010	-0.018	27.832	0.009	0.009	0.000	0.000	0.000	0.000
176	E	497	VAL	0	0.017	0.003	21.218	-0.011	-0.011	0.000	0.000	0.000	0.000
177	E	498	VAL	0	-0.021	-0.006	24.538	0.015	0.015	0.000	0.000	0.000	0.000
178	E	499	LEU	0	-0.002	0.008	18.795	-0.027	-0.027	0.000	0.000	0.000	0.000
179	E	500	SER	0	0.007	0.003	21.283	0.027	0.027	0.000	0.000	0.000	0.000
180	E	501	PHE	0	-0.003	-0.016	19.583	-0.031	-0.031	0.000	0.000	0.000	0.000
181	E	502	GLU	-1	-0.898	-0.953	17.844	-0.449	-0.449	0.000	0.000	0.000	0.000

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