FMO DATABASE

FMODB ID: JQML9

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	OptAll
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	-2014263.330002
FMO2-HF: Nuclear repulsion	1938910.078775
FMO2-HF: Total energy	-75353.251227
FMO2-MP2: Total energy	-75565.267662

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.
-19.635	-16.243	11.617	-6.9	-8.108	0.087

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 : -0.825 / q_NPA : -0.920

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	0.070	0.021	3.681	-4.219	-2.737	0.031	-0.529	-0.984	0.005
4	C	255	VAL	0	-0.006	0.004	3.182	-5.611	-4.874	0.094	-0.215	-0.615	0.000
5	C	256	VAL	0	0.025	0.009	3.294	-6.617	-5.667	0.040	-0.320	-0.669	0.001
6	C	257	CYS	0	-0.023	-0.004	5.848	-5.460	-5.460	0.000	0.000	0.000	0.000
7	C	258	GLU	-1	-0.907	-0.938	8.255	20.901	20.901	0.000	0.000	0.000	0.000
8	C	259	ALA	0	-0.012	-0.010	9.069	-2.787	-2.787	0.000	0.000	0.000	0.000
9	C	260	ALA	0	0.025	0.012	9.862	-2.355	-2.355	0.000	0.000	0.000	0.000
10	C	261	SER	0	0.008	-0.010	11.671	-2.629	-2.629	0.000	0.000	0.000	0.000
11	C	262	ALA	0	-0.039	-0.009	13.778	-1.804	-1.804	0.000	0.000	0.000	0.000
12	C	263	GLY	0	0.053	0.025	14.379	-1.399	-1.399	0.000	0.000	0.000	0.000
13	C	264	LEU	0	0.000	0.015	15.873	-1.378	-1.378	0.000	0.000	0.000	0.000
14	C	265	LEU	0	-0.010	-0.011	17.706	-1.295	-1.295	0.000	0.000	0.000	0.000
15	C	266	LYS	1	0.749	0.852	17.734	-17.048	-17.048	0.000	0.000	0.000	0.000
16	C	267	THR	0	0.010	-0.014	19.038	-0.817	-0.817	0.000	0.000	0.000	0.000
17	C	268	LEU	0	0.012	-0.008	21.579	-0.798	-0.798	0.000	0.000	0.000	0.000
18	C	269	ARG	1	0.907	0.965	22.878	-13.360	-13.360	0.000	0.000	0.000	0.000
19	C	270	PHE	0	-0.008	-0.009	24.225	-0.633	-0.633	0.000	0.000	0.000	0.000
20	C	271	VAL	0	-0.003	-0.003	25.287	-0.470	-0.470	0.000	0.000	0.000	0.000
21	C	272	LYS	1	0.824	0.915	27.599	-10.475	-10.475	0.000	0.000	0.000	0.000
22	C	273	TYR	0	-0.009	-0.020	28.635	-0.293	-0.293	0.000	0.000	0.000	0.000
23	C	274	LEU	0	0.011	0.028	30.683	-0.386	-0.386	0.000	0.000	0.000	0.000
24	C	275	PRO	0	0.030	0.004	32.503	-0.113	-0.113	0.000	0.000	0.000	0.000
25	C	276	CYS	0	-0.020	-0.012	34.778	-0.105	-0.105	0.000	0.000	0.000	0.000
26	C	277	PHE	0	0.025	0.023	29.566	-0.105	-0.105	0.000	0.000	0.000	0.000
27	C	278	GLN	0	0.041	0.015	34.158	0.048	0.048	0.000	0.000	0.000	0.000
28	C	279	ILE	0	-0.082	-0.016	36.105	-0.169	-0.169	0.000	0.000	0.000	0.000
29	C	280	LEU	0	0.004	-0.007	34.112	-0.069	-0.069	0.000	0.000	0.000	0.000
30	C	281	PRO	0	0.005	0.011	37.369	0.087	0.087	0.000	0.000	0.000	0.000
31	C	282	LEU	0	0.006	0.011	32.107	0.002	0.002	0.000	0.000	0.000	0.000
32	C	283	ASP	-1	-0.787	-0.899	33.452	8.863	8.863	0.000	0.000	0.000	0.000
33	C	284	GLN	0	-0.003	-0.026	33.508	0.256	0.256	0.000	0.000	0.000	0.000
34	C	285	GLN	0	-0.023	-0.009	31.134	0.288	0.288	0.000	0.000	0.000	0.000
35	C	286	LEU	0	0.014	0.003	27.786	0.423	0.423	0.000	0.000	0.000	0.000
36	C	287	VAL	0	-0.019	-0.006	28.817	0.426	0.426	0.000	0.000	0.000	0.000
37	C	288	LEU	0	0.002	0.008	29.383	0.248	0.248	0.000	0.000	0.000	0.000
38	C	289	VAL	0	0.017	0.008	24.414	0.426	0.426	0.000	0.000	0.000	0.000
39	C	290	ARG	1	0.826	0.885	24.463	-11.583	-11.583	0.000	0.000	0.000	0.000
40	C	291	SER	0	0.001	0.007	24.378	0.375	0.375	0.000	0.000	0.000	0.000
41	C	292	CYS	0	-0.051	-0.023	23.811	0.302	0.302	0.000	0.000	0.000	0.000
42	C	293	TRP	0	0.009	0.005	16.231	0.696	0.696	0.000	0.000	0.000	0.000
43	C	294	ALA	0	0.057	0.040	17.681	0.536	0.536	0.000	0.000	0.000	0.000
44	C	295	PRO	0	0.014	-0.012	17.810	0.712	0.712	0.000	0.000	0.000	0.000
45	C	296	LEU	0	-0.014	-0.004	19.730	0.189	0.189	0.000	0.000	0.000	0.000
46	C	297	LEU	0	0.000	0.012	14.333	0.096	0.096	0.000	0.000	0.000	0.000
47	C	298	MET	0	-0.015	-0.002	12.801	1.269	1.269	0.000	0.000	0.000	0.000
48	C	299	LEU	0	0.003	-0.004	16.277	0.115	0.115	0.000	0.000	0.000	0.000
49	C	300	GLU	-1	-0.864	-0.903	17.147	14.330	14.330	0.000	0.000	0.000	0.000
50	C	301	LEU	0	-0.002	-0.002	11.133	0.169	0.169	0.000	0.000	0.000	0.000
51	C	302	ALA	0	0.004	0.013	13.759	0.682	0.682	0.000	0.000	0.000	0.000
52	C	303	GLN	0	0.011	0.011	15.937	-0.278	-0.278	0.000	0.000	0.000	0.000
53	C	304	ASP	-1	-0.859	-0.918	14.462	16.729	16.729	0.000	0.000	0.000	0.000
54	C	305	HIS	0	-0.086	-0.040	14.108	-0.017	-0.017	0.000	0.000	0.000	0.000
55	C	306	LEU	0	0.019	0.009	7.551	0.703	0.703	0.000	0.000	0.000	0.000
56	C	307	HIS	0	-0.047	-0.037	7.644	-0.771	-0.771	0.000	0.000	0.000	0.000
57	C	308	PHE	0	-0.050	-0.024	4.844	2.171	2.171	0.000	0.000	0.000	0.000
58	C	309	GLU	-1	-0.920	-0.941	4.462	28.321	28.412	-0.001	-0.012	-0.078	0.000
59	C	310	MET	0	-0.041	-0.035	4.188	7.865	8.181	0.001	-0.043	-0.274	0.000
60	C	311	MET	0	0.026	0.033	4.138	-4.841	-4.645	-0.001	-0.030	-0.166	0.000
61	C	312	GLU	-1	-0.969	-0.980	6.689	27.990	27.990	0.000	0.000	0.000	0.000
62	C	353	HIS	0	-0.014	-0.030	1.884	-41.218	-41.598	11.453	-5.751	-5.322	0.081
63	C	354	LEU	0	-0.033	-0.025	7.331	-4.505	-4.505	0.000	0.000	0.000	0.000
64	C	355	LEU	0	0.029	0.021	10.875	-0.022	-0.022	0.000	0.000	0.000	0.000
65	C	356	PRO	0	0.017	0.006	13.014	-1.047	-1.047	0.000	0.000	0.000	0.000
66	C	357	ALA	0	0.046	0.013	13.899	0.283	0.283	0.000	0.000	0.000	0.000
67	C	358	ALA	0	-0.011	-0.004	14.946	0.182	0.182	0.000	0.000	0.000	0.000
68	C	359	ALA	0	0.048	0.025	15.303	-0.241	-0.241	0.000	0.000	0.000	0.000
69	C	360	VAL	0	0.042	0.027	10.253	0.051	0.051	0.000	0.000	0.000	0.000
70	C	361	GLN	0	0.014	0.003	12.619	1.451	1.451	0.000	0.000	0.000	0.000
71	C	362	ALA	0	-0.006	0.017	14.988	-0.688	-0.688	0.000	0.000	0.000	0.000
72	C	363	ILE	0	0.035	0.012	11.772	-0.682	-0.682	0.000	0.000	0.000	0.000
73	C	364	LYS	1	0.971	0.989	10.721	-27.579	-27.579	0.000	0.000	0.000	0.000
74	C	365	SER	0	-0.033	-0.045	13.563	-0.888	-0.888	0.000	0.000	0.000	0.000
75	C	366	PHE	0	-0.018	-0.012	16.461	-1.068	-1.068	0.000	0.000	0.000	0.000
76	C	367	PHE	0	0.022	0.015	11.668	-0.828	-0.828	0.000	0.000	0.000	0.000
77	C	368	PHE	0	0.020	0.006	12.819	-0.726	-0.726	0.000	0.000	0.000	0.000
78	C	369	LYS	1	0.907	0.969	17.176	-13.601	-13.601	0.000	0.000	0.000	0.000
79	C	370	CYS	0	-0.015	-0.020	18.476	-0.916	-0.916	0.000	0.000	0.000	0.000
80	C	371	TRP	0	-0.049	-0.032	11.568	-0.585	-0.585	0.000	0.000	0.000	0.000
81	C	372	SER	0	-0.057	-0.029	19.373	-0.615	-0.615	0.000	0.000	0.000	0.000
82	C	373	LEU	0	-0.059	-0.018	22.039	-0.632	-0.632	0.000	0.000	0.000	0.000
83	C	374	ASN	0	-0.049	-0.018	23.234	-0.188	-0.188	0.000	0.000	0.000	0.000
84	C	375	ILE	0	0.001	0.021	22.409	-0.433	-0.433	0.000	0.000	0.000	0.000
85	C	376	ASP	-1	-0.723	-0.842	23.684	10.873	10.873	0.000	0.000	0.000	0.000
86	C	377	THR	0	0.000	-0.030	24.781	0.327	0.327	0.000	0.000	0.000	0.000
87	C	378	LYS	1	0.883	0.955	25.821	-9.017	-9.017	0.000	0.000	0.000	0.000
88	C	379	GLU	-1	-0.778	-0.872	27.079	10.699	10.699	0.000	0.000	0.000	0.000
89	C	380	TYR	0	0.076	0.029	19.397	0.077	0.077	0.000	0.000	0.000	0.000
90	C	381	ALA	0	-0.033	-0.003	24.731	0.143	0.143	0.000	0.000	0.000	0.000
91	C	382	TYR	0	0.018	-0.012	26.849	-0.163	-0.163	0.000	0.000	0.000	0.000
92	C	383	LEU	0	0.014	0.024	24.873	-0.162	-0.162	0.000	0.000	0.000	0.000
93	C	384	LYS	1	0.840	0.911	21.284	-13.890	-13.890	0.000	0.000	0.000	0.000
94	C	385	GLY	0	0.005	0.001	25.845	-0.086	-0.086	0.000	0.000	0.000	0.000
95	C	386	THR	0	-0.047	-0.043	28.959	-0.297	-0.297	0.000	0.000	0.000	0.000
96	C	387	VAL	0	-0.007	0.006	23.947	-0.177	-0.177	0.000	0.000	0.000	0.000
97	C	388	LEU	0	-0.024	-0.011	27.266	-0.042	-0.042	0.000	0.000	0.000	0.000
98	C	389	PHE	0	-0.011	-0.010	28.496	-0.206	-0.206	0.000	0.000	0.000	0.000
99	C	390	ASN	0	-0.002	0.004	28.813	-0.386	-0.386	0.000	0.000	0.000	0.000
100	C	391	PRO	0	0.010	-0.008	32.329	0.034	0.034	0.000	0.000	0.000	0.000
101	C	392	ASP	-1	-0.882	-0.951	32.684	9.152	9.152	0.000	0.000	0.000	0.000
102	C	393	LEU	0	-0.031	0.000	29.119	-0.013	-0.013	0.000	0.000	0.000	0.000
103	C	394	PRO	0	0.009	-0.010	32.281	-0.288	-0.288	0.000	0.000	0.000	0.000
104	C	395	GLY	0	0.016	0.013	33.771	0.230	0.230	0.000	0.000	0.000	0.000
105	C	396	LEU	0	-0.023	0.005	34.289	-0.127	-0.127	0.000	0.000	0.000	0.000
106	C	397	GLN	0	-0.054	-0.027	37.078	-0.383	-0.383	0.000	0.000	0.000	0.000
107	C	398	CYS	0	-0.031	-0.012	37.738	-0.155	-0.155	0.000	0.000	0.000	0.000
108	C	399	VAL	0	0.039	0.025	38.658	0.047	0.047	0.000	0.000	0.000	0.000
109	C	400	LYS	1	1.005	0.985	39.449	-6.753	-6.753	0.000	0.000	0.000	0.000
110	C	401	TYR	0	-0.081	-0.034	37.860	-0.141	-0.141	0.000	0.000	0.000	0.000
111	C	402	ILE	0	0.032	0.005	34.258	0.033	0.033	0.000	0.000	0.000	0.000
112	C	403	GLU	-1	-0.851	-0.928	36.804	7.798	7.798	0.000	0.000	0.000	0.000
113	C	404	GLY	0	-0.001	0.004	39.023	0.005	0.005	0.000	0.000	0.000	0.000
114	C	405	LEU	0	-0.055	-0.030	35.668	-0.029	-0.029	0.000	0.000	0.000	0.000
115	C	406	GLN	0	0.002	0.009	31.876	0.131	0.131	0.000	0.000	0.000	0.000
116	C	407	TRP	0	0.015	0.009	35.649	0.068	0.068	0.000	0.000	0.000	0.000
117	C	408	ARG	1	0.937	0.958	38.307	-7.624	-7.624	0.000	0.000	0.000	0.000
118	C	409	THR	0	-0.021	-0.010	31.650	0.053	0.053	0.000	0.000	0.000	0.000
119	C	410	GLN	0	0.013	-0.006	33.901	-0.031	-0.031	0.000	0.000	0.000	0.000
120	C	411	GLN	0	-0.025	0.018	35.617	-0.081	-0.081	0.000	0.000	0.000	0.000
121	C	412	ILE	0	-0.016	-0.020	34.610	-0.092	-0.092	0.000	0.000	0.000	0.000
122	C	413	LEU	0	0.018	0.015	30.951	0.040	0.040	0.000	0.000	0.000	0.000
123	C	414	THR	0	-0.049	-0.035	34.358	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	415	GLU	-1	-0.936	-0.972	37.358	7.388	7.388	0.000	0.000	0.000	0.000
125	C	416	HIS	0	-0.076	-0.068	31.224	-0.347	-0.347	0.000	0.000	0.000	0.000
126	C	417	ILE	0	0.014	0.009	32.826	-0.018	-0.018	0.000	0.000	0.000	0.000
127	C	418	ARG	1	0.929	0.962	35.843	-7.661	-7.661	0.000	0.000	0.000	0.000
128	C	419	MET	0	-0.055	-0.017	37.943	-0.216	-0.216	0.000	0.000	0.000	0.000
129	C	420	MET	0	-0.063	-0.017	33.487	0.091	0.091	0.000	0.000	0.000	0.000
130	C	421	GLN	0	-0.041	-0.010	30.820	0.012	0.012	0.000	0.000	0.000	0.000
131	C	422	ARG	1	0.961	0.963	36.131	-7.412	-7.412	0.000	0.000	0.000	0.000
132	C	423	GLU	-1	-0.875	-0.938	37.326	7.834	7.834	0.000	0.000	0.000	0.000
133	C	424	TYR	0	-0.007	-0.018	36.644	0.194	0.194	0.000	0.000	0.000	0.000
134	C	425	GLN	0	0.037	0.001	36.341	0.251	0.251	0.000	0.000	0.000	0.000
135	C	426	ILE	0	0.010	0.021	33.580	0.182	0.182	0.000	0.000	0.000	0.000
136	C	427	ARG	1	0.836	0.889	27.589	-10.394	-10.394	0.000	0.000	0.000	0.000
137	C	428	SER	0	0.014	0.012	31.434	0.429	0.429	0.000	0.000	0.000	0.000
138	C	429	ALA	0	0.021	0.013	31.950	0.282	0.282	0.000	0.000	0.000	0.000
139	C	430	GLU	-1	-0.868	-0.915	28.287	10.828	10.828	0.000	0.000	0.000	0.000
140	C	431	LEU	0	0.020	0.005	26.781	0.508	0.508	0.000	0.000	0.000	0.000
141	C	432	ASN	0	-0.059	-0.047	27.046	0.492	0.492	0.000	0.000	0.000	0.000
142	C	433	SER	0	-0.056	-0.033	26.737	0.212	0.212	0.000	0.000	0.000	0.000
143	C	434	ALA	0	0.011	0.007	22.682	0.455	0.455	0.000	0.000	0.000	0.000
144	C	435	LEU	0	0.034	0.000	22.982	0.525	0.525	0.000	0.000	0.000	0.000
145	C	436	PHE	0	-0.055	-0.020	25.293	-0.010	-0.010	0.000	0.000	0.000	0.000
146	C	437	LEU	0	-0.004	-0.012	19.819	0.093	0.093	0.000	0.000	0.000	0.000
147	C	438	LEU	0	-0.004	0.003	19.535	0.481	0.481	0.000	0.000	0.000	0.000
148	C	439	ARG	1	0.894	0.958	21.559	-10.973	-10.973	0.000	0.000	0.000	0.000
149	C	440	PHE	0	-0.050	-0.013	20.620	-0.300	-0.300	0.000	0.000	0.000	0.000
150	C	441	ILE	0	0.054	0.027	16.086	0.782	0.782	0.000	0.000	0.000	0.000
151	C	442	ASN	0	-0.095	-0.044	17.448	0.742	0.742	0.000	0.000	0.000	0.000
152	C	443	SER	0	0.033	0.010	17.917	-0.758	-0.758	0.000	0.000	0.000	0.000
153	C	444	ASP	-1	-0.847	-0.920	17.208	16.106	16.106	0.000	0.000	0.000	0.000
154	C	445	VAL	0	0.016	-0.005	12.760	0.989	0.989	0.000	0.000	0.000	0.000
155	C	446	VAL	0	0.027	0.016	12.438	1.952	1.952	0.000	0.000	0.000	0.000
156	C	447	THR	0	0.015	0.010	12.215	1.314	1.314	0.000	0.000	0.000	0.000
157	C	448	GLU	-1	-0.842	-0.910	12.263	21.811	21.811	0.000	0.000	0.000	0.000
158	C	449	LEU	0	-0.036	-0.017	7.286	1.641	1.641	0.000	0.000	0.000	0.000
159	C	450	PHE	0	-0.022	-0.005	7.175	4.502	4.502	0.000	0.000	0.000	0.000
160	C	451	PHE	0	0.027	0.000	9.178	-0.727	-0.727	0.000	0.000	0.000	0.000
161	C	452	ARG	1	0.840	0.902	11.565	-20.203	-20.203	0.000	0.000	0.000	0.000
162	C	453	PRO	0	-0.028	-0.020	7.472	-1.444	-1.444	0.000	0.000	0.000	0.000
163	C	454	ILE	0	-0.019	-0.002	9.664	-0.238	-0.238	0.000	0.000	0.000	0.000
164	C	455	ILE	0	0.009	0.001	12.928	-1.497	-1.497	0.000	0.000	0.000	0.000
165	C	456	GLY	0	0.035	0.023	15.050	-1.433	-1.433	0.000	0.000	0.000	0.000
166	C	457	ALA	0	-0.074	-0.059	16.743	0.021	0.021	0.000	0.000	0.000	0.000
167	C	458	VAL	0	-0.043	0.003	19.611	-0.645	-0.645	0.000	0.000	0.000	0.000
168	C	459	SER	0	-0.048	-0.049	20.564	-0.114	-0.114	0.000	0.000	0.000	0.000
169	C	460	MET	0	-0.034	-0.013	16.029	0.938	0.938	0.000	0.000	0.000	0.000
170	C	461	ASP	-1	-0.816	-0.883	19.998	13.340	13.340	0.000	0.000	0.000	0.000
171	C	462	ASP	-1	-0.827	-0.911	23.793	12.245	12.245	0.000	0.000	0.000	0.000
172	C	463	MET	0	0.008	0.002	17.819	-0.427	-0.427	0.000	0.000	0.000	0.000
173	C	464	MET	0	-0.020	-0.003	19.665	-0.277	-0.277	0.000	0.000	0.000	0.000
174	C	465	LEU	0	0.006	0.000	24.393	-0.368	-0.368	0.000	0.000	0.000	0.000
175	C	466	GLU	-1	-0.835	-0.908	25.303	11.024	11.024	0.000	0.000	0.000	0.000
176	C	467	MET	0	-0.055	-0.022	20.019	-0.382	-0.382	0.000	0.000	0.000	0.000
177	C	468	LEU	0	-0.014	-0.003	25.309	-0.159	-0.159	0.000	0.000	0.000	0.000
178	C	469	CYS	0	-0.044	-0.022	28.533	-0.474	-0.474	0.000	0.000	0.000	0.000
179	C	470	ALA	0	0.042	0.027	27.522	-0.287	-0.287	0.000	0.000	0.000	0.000
180	C	471	LYS	1	0.818	0.913	24.400	-12.736	-12.736	0.000	0.000	0.000	0.000
181	C	472	LEU	0	0.015	0.024	29.678	-0.201	-0.201	0.000	0.000	0.000	0.000

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