FMO DATABASE

FMODB ID: NN39Q

Calculation Name: 3F5C-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5C

Chain ID: C

ChEMBL ID:

UniProt ID: Q61066

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2007322.571592
FMO2-HF: Nuclear repulsion	1931970.283608
FMO2-HF: Total energy	-75352.287984
FMO2-MP2: Total energy	-75564.419203

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(C:252:ASP)

Summations of interaction energy for fragment #1(C:252:ASP)

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.
-12.736	-5.379	6.984	-6.257	-8.085	0.067

Interaction energy analysis for fragmet #1(C:252:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.934

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	C	254	GLN	0	0.059	0.010	3.831	-3.790	-1.922	0.003	-0.751	-1.120	0.004
4	C	255	VAL	0	-0.020	0.002	2.596	-6.449	-5.412	1.194	-0.859	-1.372	0.001
5	C	256	VAL	0	0.031	0.008	3.090	-6.958	-6.094	0.053	-0.275	-0.642	0.000
6	C	257	CYS	0	-0.020	-0.005	5.682	-5.360	-5.360	0.000	0.000	0.000	0.000
7	C	258	GLU	-1	-0.917	-0.943	7.643	21.369	21.369	0.000	0.000	0.000	0.000
8	C	259	ALA	0	-0.037	-0.029	8.793	-2.967	-2.967	0.000	0.000	0.000	0.000
9	C	260	ALA	0	-0.014	-0.010	9.495	-2.010	-2.010	0.000	0.000	0.000	0.000
10	C	261	SER	0	0.041	0.009	11.235	-2.344	-2.344	0.000	0.000	0.000	0.000
11	C	262	ALA	0	-0.033	-0.007	13.488	-1.667	-1.667	0.000	0.000	0.000	0.000
12	C	263	GLY	0	0.053	0.033	14.455	-1.172	-1.172	0.000	0.000	0.000	0.000
13	C	264	LEU	0	0.023	0.027	15.652	-1.346	-1.346	0.000	0.000	0.000	0.000
14	C	265	LEU	0	0.000	-0.009	17.575	-1.248	-1.248	0.000	0.000	0.000	0.000
15	C	266	LYS	1	0.769	0.870	17.603	-16.755	-16.755	0.000	0.000	0.000	0.000
16	C	267	THR	0	-0.009	-0.018	18.928	-0.706	-0.706	0.000	0.000	0.000	0.000
17	C	268	LEU	0	0.004	-0.011	21.404	-0.820	-0.820	0.000	0.000	0.000	0.000
18	C	269	ARG	1	0.921	0.978	22.723	-13.263	-13.263	0.000	0.000	0.000	0.000
19	C	270	PHE	0	-0.003	-0.001	24.068	-0.617	-0.617	0.000	0.000	0.000	0.000
20	C	271	VAL	0	-0.005	0.000	25.312	-0.452	-0.452	0.000	0.000	0.000	0.000
21	C	272	LYS	1	0.862	0.927	27.514	-10.425	-10.425	0.000	0.000	0.000	0.000
22	C	273	TYR	0	-0.077	-0.046	28.458	-0.276	-0.276	0.000	0.000	0.000	0.000
23	C	274	LEU	0	0.040	0.029	30.502	-0.291	-0.291	0.000	0.000	0.000	0.000
24	C	275	PRO	0	0.056	0.029	32.538	-0.121	-0.121	0.000	0.000	0.000	0.000
25	C	276	CYS	0	-0.067	-0.030	35.366	-0.079	-0.079	0.000	0.000	0.000	0.000
26	C	277	PHE	0	0.044	0.011	30.030	-0.050	-0.050	0.000	0.000	0.000	0.000
27	C	278	GLN	0	0.018	0.002	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	279	ILE	0	-0.079	-0.017	36.344	-0.154	-0.154	0.000	0.000	0.000	0.000
29	C	280	LEU	0	0.025	-0.004	34.475	-0.029	-0.029	0.000	0.000	0.000	0.000
30	C	281	PRO	0	0.000	0.017	37.594	0.116	0.116	0.000	0.000	0.000	0.000
31	C	282	LEU	0	-0.005	0.001	32.409	0.010	0.010	0.000	0.000	0.000	0.000
32	C	283	ASP	-1	-0.786	-0.912	33.870	8.705	8.705	0.000	0.000	0.000	0.000
33	C	284	GLN	0	-0.021	-0.022	34.307	0.201	0.201	0.000	0.000	0.000	0.000
34	C	285	GLN	0	-0.057	-0.027	31.923	0.318	0.318	0.000	0.000	0.000	0.000
35	C	286	LEU	0	0.007	0.017	28.180	0.378	0.378	0.000	0.000	0.000	0.000
36	C	287	VAL	0	0.006	0.007	29.308	0.424	0.424	0.000	0.000	0.000	0.000
37	C	288	LEU	0	-0.009	0.006	29.659	0.255	0.255	0.000	0.000	0.000	0.000
38	C	289	VAL	0	0.062	0.020	24.809	0.413	0.413	0.000	0.000	0.000	0.000
39	C	290	ARG	1	0.778	0.869	24.881	-11.285	-11.285	0.000	0.000	0.000	0.000
40	C	291	SER	0	-0.011	-0.013	24.856	0.250	0.250	0.000	0.000	0.000	0.000
41	C	292	CYS	0	-0.051	-0.023	23.603	0.416	0.416	0.000	0.000	0.000	0.000
42	C	293	TRP	0	0.018	0.017	16.614	0.582	0.582	0.000	0.000	0.000	0.000
43	C	294	ALA	0	0.058	0.035	18.259	0.625	0.625	0.000	0.000	0.000	0.000
44	C	295	PRO	0	0.002	-0.010	18.235	0.700	0.700	0.000	0.000	0.000	0.000
45	C	296	LEU	0	-0.012	-0.011	19.440	0.406	0.406	0.000	0.000	0.000	0.000
46	C	297	LEU	0	-0.002	0.019	14.454	0.103	0.103	0.000	0.000	0.000	0.000
47	C	298	MET	0	-0.015	-0.003	13.400	1.042	1.042	0.000	0.000	0.000	0.000
48	C	299	LEU	0	-0.014	-0.012	16.314	0.187	0.187	0.000	0.000	0.000	0.000
49	C	300	GLU	-1	-0.834	-0.888	17.018	14.400	14.400	0.000	0.000	0.000	0.000
50	C	301	LEU	0	0.005	0.004	11.091	0.209	0.209	0.000	0.000	0.000	0.000
51	C	302	ALA	0	0.006	0.006	13.757	0.560	0.560	0.000	0.000	0.000	0.000
52	C	303	GLN	0	-0.005	0.007	15.632	-0.548	-0.548	0.000	0.000	0.000	0.000
53	C	304	ASP	-1	-0.864	-0.914	14.292	16.436	16.436	0.000	0.000	0.000	0.000
54	C	305	HIS	0	-0.090	-0.039	13.716	0.140	0.140	0.000	0.000	0.000	0.000
55	C	306	LEU	0	0.024	0.006	7.504	0.811	0.811	0.000	0.000	0.000	0.000
56	C	307	HIS	0	-0.050	-0.034	7.045	-1.234	-1.234	0.000	0.000	0.000	0.000
57	C	308	PHE	0	-0.039	-0.024	4.246	1.905	2.006	-0.001	-0.018	-0.082	0.000
58	C	309	GLU	-1	-0.905	-0.931	4.072	30.019	30.166	-0.001	-0.023	-0.123	0.000
59	C	310	MET	0	-0.059	-0.049	4.129	6.465	6.718	0.001	-0.038	-0.217	0.000
60	C	311	MET	0	0.026	0.025	3.738	-2.882	-2.509	0.005	-0.115	-0.263	0.001
61	C	312	GLU	-1	-0.952	-0.959	7.051	27.337	27.337	0.000	0.000	0.000	0.000
62	C	353	HIS	0	-0.018	-0.029	2.037	-36.702	-33.988	5.730	-4.178	-4.266	0.061
63	C	354	LEU	0	-0.038	-0.028	7.532	-4.047	-4.047	0.000	0.000	0.000	0.000
64	C	355	LEU	0	0.014	0.012	11.053	0.065	0.065	0.000	0.000	0.000	0.000
65	C	356	PRO	0	0.004	-0.005	13.688	-0.686	-0.686	0.000	0.000	0.000	0.000
66	C	357	ALA	0	0.071	0.044	13.750	1.160	1.160	0.000	0.000	0.000	0.000
67	C	358	ALA	0	-0.011	-0.011	15.319	0.426	0.426	0.000	0.000	0.000	0.000
68	C	359	ALA	0	0.010	0.004	14.994	-0.110	-0.110	0.000	0.000	0.000	0.000
69	C	360	VAL	0	0.079	0.038	10.434	0.058	0.058	0.000	0.000	0.000	0.000
70	C	361	GLN	0	-0.004	-0.015	12.817	1.436	1.436	0.000	0.000	0.000	0.000
71	C	362	ALA	0	0.001	0.023	15.141	-0.617	-0.617	0.000	0.000	0.000	0.000
72	C	363	ILE	0	0.048	0.017	11.725	-0.681	-0.681	0.000	0.000	0.000	0.000
73	C	364	LYS	1	0.971	0.997	10.576	-27.596	-27.596	0.000	0.000	0.000	0.000
74	C	365	SER	0	-0.035	-0.046	13.669	-0.886	-0.886	0.000	0.000	0.000	0.000
75	C	366	PHE	0	-0.026	-0.008	16.350	-1.018	-1.018	0.000	0.000	0.000	0.000
76	C	367	PHE	0	0.063	0.022	12.035	-0.795	-0.795	0.000	0.000	0.000	0.000
77	C	368	PHE	0	0.008	0.010	13.075	-0.518	-0.518	0.000	0.000	0.000	0.000
78	C	369	LYS	1	0.920	0.975	17.173	-13.372	-13.372	0.000	0.000	0.000	0.000
79	C	370	CYS	0	-0.013	-0.014	18.290	-0.920	-0.920	0.000	0.000	0.000	0.000
80	C	371	TRP	0	-0.030	-0.018	11.429	-0.645	-0.645	0.000	0.000	0.000	0.000
81	C	372	SER	0	-0.057	-0.023	19.236	-0.604	-0.604	0.000	0.000	0.000	0.000
82	C	373	LEU	0	-0.080	-0.029	21.893	-0.601	-0.601	0.000	0.000	0.000	0.000
83	C	374	ASN	0	-0.030	-0.008	23.052	-0.099	-0.099	0.000	0.000	0.000	0.000
84	C	375	ILE	0	-0.012	0.012	22.038	-0.478	-0.478	0.000	0.000	0.000	0.000
85	C	376	ASP	-1	-0.740	-0.857	23.447	10.849	10.849	0.000	0.000	0.000	0.000
86	C	377	THR	0	0.026	-0.015	24.622	0.327	0.327	0.000	0.000	0.000	0.000
87	C	378	LYS	1	0.935	0.977	25.665	-8.972	-8.972	0.000	0.000	0.000	0.000
88	C	379	GLU	-1	-0.803	-0.892	26.876	10.688	10.688	0.000	0.000	0.000	0.000
89	C	380	TYR	0	0.053	0.008	18.692	-0.052	-0.052	0.000	0.000	0.000	0.000
90	C	381	ALA	0	-0.056	-0.014	24.583	0.161	0.161	0.000	0.000	0.000	0.000
91	C	382	TYR	0	0.006	-0.022	26.670	-0.059	-0.059	0.000	0.000	0.000	0.000
92	C	383	LEU	0	0.008	0.020	24.160	-0.166	-0.166	0.000	0.000	0.000	0.000
93	C	384	LYS	1	0.859	0.919	21.035	-13.773	-13.773	0.000	0.000	0.000	0.000
94	C	385	GLY	0	-0.006	0.003	25.558	-0.059	-0.059	0.000	0.000	0.000	0.000
95	C	386	THR	0	-0.036	-0.028	28.747	-0.275	-0.275	0.000	0.000	0.000	0.000
96	C	387	VAL	0	-0.026	-0.008	24.306	-0.104	-0.104	0.000	0.000	0.000	0.000
97	C	388	LEU	0	-0.029	-0.013	27.339	-0.047	-0.047	0.000	0.000	0.000	0.000
98	C	389	PHE	0	-0.005	-0.015	28.480	-0.190	-0.190	0.000	0.000	0.000	0.000
99	C	390	ASN	0	0.023	0.011	29.463	-0.263	-0.263	0.000	0.000	0.000	0.000
100	C	391	PRO	0	0.006	-0.013	33.016	0.067	0.067	0.000	0.000	0.000	0.000
101	C	392	ASP	-1	-0.896	-0.948	33.305	8.954	8.954	0.000	0.000	0.000	0.000
102	C	393	LEU	0	-0.042	-0.006	29.231	-0.038	-0.038	0.000	0.000	0.000	0.000
103	C	394	PRO	0	0.043	0.006	32.428	-0.283	-0.283	0.000	0.000	0.000	0.000
104	C	395	GLY	0	0.008	0.005	34.224	0.202	0.202	0.000	0.000	0.000	0.000
105	C	396	LEU	0	-0.019	0.003	34.290	-0.115	-0.115	0.000	0.000	0.000	0.000
106	C	397	GLN	0	-0.027	-0.013	37.488	-0.352	-0.352	0.000	0.000	0.000	0.000
107	C	398	CYS	0	-0.050	-0.028	38.497	-0.168	-0.168	0.000	0.000	0.000	0.000
108	C	399	VAL	0	0.079	0.047	39.163	0.073	0.073	0.000	0.000	0.000	0.000
109	C	400	LYS	1	0.991	0.981	40.032	-6.651	-6.651	0.000	0.000	0.000	0.000
110	C	401	TYR	0	-0.093	-0.039	37.899	-0.132	-0.132	0.000	0.000	0.000	0.000
111	C	402	ILE	0	0.049	0.013	34.947	0.038	0.038	0.000	0.000	0.000	0.000
112	C	403	GLU	-1	-0.849	-0.920	37.073	7.766	7.766	0.000	0.000	0.000	0.000
113	C	404	GLY	0	0.005	0.010	39.065	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	405	LEU	0	-0.051	-0.016	35.698	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	406	GLN	0	0.016	0.007	32.011	0.045	0.045	0.000	0.000	0.000	0.000
116	C	407	TRP	0	0.014	0.007	35.665	0.065	0.065	0.000	0.000	0.000	0.000
117	C	408	ARG	1	0.928	0.932	37.942	-7.516	-7.516	0.000	0.000	0.000	0.000
118	C	409	THR	0	-0.042	-0.011	31.592	0.069	0.069	0.000	0.000	0.000	0.000
119	C	410	GLN	0	0.034	-0.007	33.618	0.017	0.017	0.000	0.000	0.000	0.000
120	C	411	GLN	0	-0.039	0.011	35.354	-0.062	-0.062	0.000	0.000	0.000	0.000
121	C	412	ILE	0	-0.054	-0.039	34.528	-0.086	-0.086	0.000	0.000	0.000	0.000
122	C	413	LEU	0	0.006	0.018	30.990	0.054	0.054	0.000	0.000	0.000	0.000
123	C	414	THR	0	-0.029	-0.031	34.468	0.042	0.042	0.000	0.000	0.000	0.000
124	C	415	GLU	-1	-0.927	-0.958	37.154	7.401	7.401	0.000	0.000	0.000	0.000
125	C	416	HIS	0	-0.080	-0.059	30.862	-0.341	-0.341	0.000	0.000	0.000	0.000
126	C	417	ILE	0	0.018	0.005	32.836	-0.022	-0.022	0.000	0.000	0.000	0.000
127	C	418	ARG	1	0.929	0.968	35.742	-7.589	-7.589	0.000	0.000	0.000	0.000
128	C	419	MET	0	-0.077	-0.034	37.515	-0.200	-0.200	0.000	0.000	0.000	0.000
129	C	420	MET	0	-0.061	-0.019	33.625	0.072	0.072	0.000	0.000	0.000	0.000
130	C	421	GLN	0	-0.009	0.009	30.362	-0.084	-0.084	0.000	0.000	0.000	0.000
131	C	422	ARG	1	0.974	0.976	35.844	-7.401	-7.401	0.000	0.000	0.000	0.000
132	C	423	GLU	-1	-0.904	-0.955	37.179	7.866	7.866	0.000	0.000	0.000	0.000
133	C	424	TYR	0	0.011	-0.007	36.500	0.217	0.217	0.000	0.000	0.000	0.000
134	C	425	GLN	0	0.028	-0.006	36.234	0.229	0.229	0.000	0.000	0.000	0.000
135	C	426	ILE	0	0.004	0.014	33.717	0.199	0.199	0.000	0.000	0.000	0.000
136	C	427	ARG	1	0.818	0.876	27.262	-10.403	-10.403	0.000	0.000	0.000	0.000
137	C	428	SER	0	-0.004	0.004	31.263	0.388	0.388	0.000	0.000	0.000	0.000
138	C	429	ALA	0	0.007	0.001	31.738	0.288	0.288	0.000	0.000	0.000	0.000
139	C	430	GLU	-1	-0.847	-0.902	28.214	10.734	10.734	0.000	0.000	0.000	0.000
140	C	431	LEU	0	0.031	0.010	26.466	0.494	0.494	0.000	0.000	0.000	0.000
141	C	432	ASN	0	-0.070	-0.048	27.038	0.384	0.384	0.000	0.000	0.000	0.000
142	C	433	SER	0	-0.053	-0.021	26.852	0.161	0.161	0.000	0.000	0.000	0.000
143	C	434	ALA	0	0.038	0.013	22.750	0.382	0.382	0.000	0.000	0.000	0.000
144	C	435	LEU	0	0.032	0.004	23.196	0.526	0.526	0.000	0.000	0.000	0.000
145	C	436	PHE	0	-0.062	-0.026	25.148	0.091	0.091	0.000	0.000	0.000	0.000
146	C	437	LEU	0	-0.019	-0.016	20.566	0.058	0.058	0.000	0.000	0.000	0.000
147	C	438	LEU	0	0.012	0.014	19.779	0.371	0.371	0.000	0.000	0.000	0.000
148	C	439	ARG	1	0.908	0.953	21.666	-10.721	-10.721	0.000	0.000	0.000	0.000
149	C	440	PHE	0	-0.071	-0.012	20.997	-0.328	-0.328	0.000	0.000	0.000	0.000
150	C	441	ILE	0	0.091	0.036	16.787	0.803	0.803	0.000	0.000	0.000	0.000
151	C	442	ASN	0	-0.066	-0.017	17.879	0.863	0.863	0.000	0.000	0.000	0.000
152	C	443	SER	0	-0.013	-0.023	17.817	-0.519	-0.519	0.000	0.000	0.000	0.000
153	C	444	ASP	-1	-0.851	-0.919	18.190	15.185	15.185	0.000	0.000	0.000	0.000
154	C	445	VAL	0	0.014	-0.009	13.073	0.814	0.814	0.000	0.000	0.000	0.000
155	C	446	VAL	0	0.030	0.014	12.976	1.616	1.616	0.000	0.000	0.000	0.000
156	C	447	THR	0	0.014	0.005	12.490	1.501	1.501	0.000	0.000	0.000	0.000
157	C	448	GLU	-1	-0.823	-0.906	12.673	21.017	21.017	0.000	0.000	0.000	0.000
158	C	449	LEU	0	-0.052	-0.016	7.725	1.660	1.660	0.000	0.000	0.000	0.000
159	C	450	PHE	0	-0.010	-0.003	7.453	3.809	3.809	0.000	0.000	0.000	0.000
160	C	451	PHE	0	0.030	0.000	9.589	-0.559	-0.559	0.000	0.000	0.000	0.000
161	C	452	ARG	1	0.828	0.919	12.102	-19.218	-19.218	0.000	0.000	0.000	0.000
162	C	453	PRO	0	0.001	-0.010	7.928	-1.581	-1.581	0.000	0.000	0.000	0.000
163	C	454	ILE	0	-0.022	-0.013	9.302	-0.171	-0.171	0.000	0.000	0.000	0.000
164	C	455	ILE	0	-0.055	-0.023	12.970	-1.496	-1.496	0.000	0.000	0.000	0.000
165	C	456	GLY	0	-0.002	-0.001	15.238	-1.041	-1.041	0.000	0.000	0.000	0.000
166	C	457	ALA	0	-0.062	-0.049	17.011	-0.897	-0.897	0.000	0.000	0.000	0.000
167	C	458	VAL	0	0.014	0.022	19.661	-0.644	-0.644	0.000	0.000	0.000	0.000
168	C	459	SER	0	0.006	0.009	20.242	-0.451	-0.451	0.000	0.000	0.000	0.000
169	C	460	MET	0	-0.061	-0.027	16.695	0.525	0.525	0.000	0.000	0.000	0.000
170	C	461	ASP	-1	-0.828	-0.894	20.540	12.876	12.876	0.000	0.000	0.000	0.000
171	C	462	ASP	-1	-0.834	-0.940	24.087	12.086	12.086	0.000	0.000	0.000	0.000
172	C	463	MET	0	-0.037	-0.006	18.188	-0.301	-0.301	0.000	0.000	0.000	0.000
173	C	464	MET	0	0.005	-0.001	20.001	-0.445	-0.445	0.000	0.000	0.000	0.000
174	C	465	LEU	0	0.012	0.000	24.466	-0.299	-0.299	0.000	0.000	0.000	0.000
175	C	466	GLU	-1	-0.858	-0.910	25.349	10.967	10.967	0.000	0.000	0.000	0.000
176	C	467	MET	0	-0.022	-0.016	20.406	-0.407	-0.407	0.000	0.000	0.000	0.000
177	C	468	LEU	0	-0.030	-0.022	25.897	-0.253	-0.253	0.000	0.000	0.000	0.000
178	C	469	CYS	0	-0.008	-0.006	28.875	-0.457	-0.457	0.000	0.000	0.000	0.000
179	C	470	ALA	0	0.033	0.029	27.244	-0.243	-0.243	0.000	0.000	0.000	0.000
180	C	471	LYS	1	0.836	0.934	24.868	-12.406	-12.406	0.000	0.000	0.000	0.000
181	C	472	LEU	0	0.007	0.018	29.462	-0.136	-0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:252:ASP)