FMO DATABASE

FMODB ID: 89J5Y

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2008000.563324
FMO2-HF: Nuclear repulsion	1932649.667115
FMO2-HF: Total energy	-75350.896209
FMO2-MP2: Total energy	-75563.184764

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.
-1.24	8.3	4.585	-5.959	-8.169	0.05

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 : -0.942

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	0.060	0.007	3.831	-3.076	-1.282	-0.013	-0.644	-1.137	0.003
4	C	255	VAL	0	-0.018	0.015	2.438	-6.161	-5.527	2.380	-1.320	-1.695	0.001
5	C	256	VAL	0	0.029	0.006	3.037	-6.670	-5.785	0.062	-0.287	-0.661	0.000
6	C	257	CYS	0	-0.012	0.004	5.546	-5.275	-5.275	0.000	0.000	0.000	0.000
7	C	258	GLU	-1	-0.917	-0.947	7.625	22.628	22.628	0.000	0.000	0.000	0.000
8	C	259	ALA	0	-0.029	-0.028	8.765	-2.864	-2.864	0.000	0.000	0.000	0.000
9	C	260	ALA	0	-0.017	-0.008	9.392	-1.882	-1.882	0.000	0.000	0.000	0.000
10	C	261	SER	0	0.024	0.002	11.107	-2.252	-2.252	0.000	0.000	0.000	0.000
11	C	262	ALA	0	-0.030	-0.005	13.444	-1.634	-1.634	0.000	0.000	0.000	0.000
12	C	263	GLY	0	0.056	0.035	14.307	-1.160	-1.160	0.000	0.000	0.000	0.000
13	C	264	LEU	0	0.033	0.019	15.519	-1.301	-1.301	0.000	0.000	0.000	0.000
14	C	265	LEU	0	-0.018	-0.014	17.449	-1.264	-1.264	0.000	0.000	0.000	0.000
15	C	266	LYS	1	0.896	0.954	18.348	-16.003	-16.003	0.000	0.000	0.000	0.000
16	C	267	THR	0	0.032	0.010	18.932	-0.770	-0.770	0.000	0.000	0.000	0.000
17	C	268	LEU	0	0.000	-0.011	21.276	-0.826	-0.826	0.000	0.000	0.000	0.000
18	C	269	ARG	1	0.909	0.971	23.201	-13.213	-13.213	0.000	0.000	0.000	0.000
19	C	270	PHE	0	0.001	0.002	24.062	-0.612	-0.612	0.000	0.000	0.000	0.000
20	C	271	VAL	0	0.008	0.009	25.258	-0.440	-0.440	0.000	0.000	0.000	0.000
21	C	272	LYS	1	0.884	0.947	27.386	-10.447	-10.447	0.000	0.000	0.000	0.000
22	C	273	TYR	0	-0.081	-0.046	28.044	-0.255	-0.255	0.000	0.000	0.000	0.000
23	C	274	LEU	0	0.034	0.026	29.888	-0.295	-0.295	0.000	0.000	0.000	0.000
24	C	275	PRO	0	0.041	0.021	32.410	-0.125	-0.125	0.000	0.000	0.000	0.000
25	C	276	CYS	0	-0.046	-0.030	35.362	-0.087	-0.087	0.000	0.000	0.000	0.000
26	C	277	PHE	0	0.003	-0.001	30.020	-0.047	-0.047	0.000	0.000	0.000	0.000
27	C	278	GLN	0	0.052	0.014	33.633	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	279	ILE	0	-0.091	-0.021	36.218	-0.160	-0.160	0.000	0.000	0.000	0.000
29	C	280	LEU	0	-0.009	-0.022	34.563	-0.021	-0.021	0.000	0.000	0.000	0.000
30	C	281	PRO	0	0.000	0.024	37.476	0.109	0.109	0.000	0.000	0.000	0.000
31	C	282	LEU	0	0.010	-0.007	32.826	0.015	0.015	0.000	0.000	0.000	0.000
32	C	283	ASP	-1	-0.773	-0.927	34.016	8.643	8.643	0.000	0.000	0.000	0.000
33	C	284	GLN	0	-0.011	-0.014	34.532	0.244	0.244	0.000	0.000	0.000	0.000
34	C	285	GLN	0	-0.044	-0.001	31.924	0.394	0.394	0.000	0.000	0.000	0.000
35	C	286	LEU	0	0.002	0.014	28.671	0.373	0.373	0.000	0.000	0.000	0.000
36	C	287	VAL	0	-0.001	0.006	29.504	0.422	0.422	0.000	0.000	0.000	0.000
37	C	288	LEU	0	-0.008	0.004	29.756	0.247	0.247	0.000	0.000	0.000	0.000
38	C	289	VAL	0	0.055	0.015	24.878	0.413	0.413	0.000	0.000	0.000	0.000
39	C	290	ARG	1	0.808	0.910	25.046	-11.146	-11.146	0.000	0.000	0.000	0.000
40	C	291	SER	0	-0.006	-0.008	24.962	0.260	0.260	0.000	0.000	0.000	0.000
41	C	292	CYS	0	-0.039	-0.013	23.666	0.403	0.403	0.000	0.000	0.000	0.000
42	C	293	TRP	0	0.010	0.014	16.966	0.590	0.590	0.000	0.000	0.000	0.000
43	C	294	ALA	0	0.060	0.037	18.313	0.623	0.623	0.000	0.000	0.000	0.000
44	C	295	PRO	0	-0.002	-0.007	18.233	0.727	0.727	0.000	0.000	0.000	0.000
45	C	296	LEU	0	-0.019	-0.018	19.346	0.408	0.408	0.000	0.000	0.000	0.000
46	C	297	LEU	0	-0.001	0.022	14.335	0.112	0.112	0.000	0.000	0.000	0.000
47	C	298	MET	0	-0.012	-0.006	13.389	0.970	0.970	0.000	0.000	0.000	0.000
48	C	299	LEU	0	-0.006	-0.018	16.220	0.212	0.212	0.000	0.000	0.000	0.000
49	C	300	GLU	-1	-0.908	-0.952	16.807	14.773	14.773	0.000	0.000	0.000	0.000
50	C	301	LEU	0	0.000	0.009	11.293	0.254	0.254	0.000	0.000	0.000	0.000
51	C	302	ALA	0	-0.011	-0.011	13.655	0.645	0.645	0.000	0.000	0.000	0.000
52	C	303	GLN	0	-0.006	0.017	15.542	-0.461	-0.461	0.000	0.000	0.000	0.000
53	C	304	ASP	-1	-0.936	-0.957	14.159	16.614	16.614	0.000	0.000	0.000	0.000
54	C	305	HIS	0	-0.107	-0.051	13.612	0.201	0.201	0.000	0.000	0.000	0.000
55	C	306	LEU	0	0.025	0.005	7.164	0.898	0.898	0.000	0.000	0.000	0.000
56	C	307	HIS	0	-0.021	-0.006	6.304	-1.646	-1.646	0.000	0.000	0.000	0.000
57	C	308	PHE	0	-0.048	-0.035	4.215	1.498	1.638	-0.001	-0.030	-0.110	0.000
58	C	309	GLU	-1	-0.941	-0.958	3.994	30.950	31.175	0.000	-0.115	-0.110	0.001
59	C	310	MET	0	-0.061	-0.046	3.602	7.253	7.853	0.038	-0.173	-0.465	0.000
60	C	311	MET	0	0.008	0.012	3.762	-3.093	-2.717	0.007	-0.120	-0.263	0.001
61	C	312	GLU	-1	-0.930	-0.947	7.180	28.262	28.262	0.000	0.000	0.000	0.000
62	C	353	HIS	0	-0.001	-0.012	2.451	-30.704	-25.818	2.112	-3.270	-3.728	0.044
63	C	354	LEU	0	-0.038	-0.030	7.588	-4.102	-4.102	0.000	0.000	0.000	0.000
64	C	355	LEU	0	0.016	0.018	11.108	0.166	0.166	0.000	0.000	0.000	0.000
65	C	356	PRO	0	0.002	-0.007	13.617	-0.720	-0.720	0.000	0.000	0.000	0.000
66	C	357	ALA	0	0.073	0.044	13.603	1.168	1.168	0.000	0.000	0.000	0.000
67	C	358	ALA	0	-0.008	-0.011	15.039	0.447	0.447	0.000	0.000	0.000	0.000
68	C	359	ALA	0	0.013	0.005	14.640	-0.134	-0.134	0.000	0.000	0.000	0.000
69	C	360	VAL	0	0.078	0.039	10.306	0.100	0.100	0.000	0.000	0.000	0.000
70	C	361	GLN	0	-0.005	-0.014	12.559	1.593	1.593	0.000	0.000	0.000	0.000
71	C	362	ALA	0	-0.004	0.014	14.759	-0.601	-0.601	0.000	0.000	0.000	0.000
72	C	363	ILE	0	0.046	0.021	11.468	-0.668	-0.668	0.000	0.000	0.000	0.000
73	C	364	LYS	1	0.966	0.992	9.840	-28.940	-28.940	0.000	0.000	0.000	0.000
74	C	365	SER	0	-0.029	-0.038	13.238	-0.894	-0.894	0.000	0.000	0.000	0.000
75	C	366	PHE	0	-0.029	-0.011	16.051	-1.116	-1.116	0.000	0.000	0.000	0.000
76	C	367	PHE	0	0.060	0.015	12.632	-0.814	-0.814	0.000	0.000	0.000	0.000
77	C	368	PHE	0	0.009	0.011	13.244	-0.522	-0.522	0.000	0.000	0.000	0.000
78	C	369	LYS	1	0.926	0.977	17.144	-13.572	-13.572	0.000	0.000	0.000	0.000
79	C	370	CYS	0	-0.004	-0.005	18.228	-0.938	-0.938	0.000	0.000	0.000	0.000
80	C	371	TRP	0	-0.037	-0.021	11.578	-0.679	-0.679	0.000	0.000	0.000	0.000
81	C	372	SER	0	-0.070	-0.025	19.183	-0.646	-0.646	0.000	0.000	0.000	0.000
82	C	373	LEU	0	-0.062	-0.025	21.856	-0.635	-0.635	0.000	0.000	0.000	0.000
83	C	374	ASN	0	-0.004	-0.005	23.016	-0.079	-0.079	0.000	0.000	0.000	0.000
84	C	375	ILE	0	-0.016	0.011	21.754	-0.462	-0.462	0.000	0.000	0.000	0.000
85	C	376	ASP	-1	-0.774	-0.885	23.361	10.954	10.954	0.000	0.000	0.000	0.000
86	C	377	THR	0	0.027	-0.020	24.325	0.271	0.271	0.000	0.000	0.000	0.000
87	C	378	LYS	1	0.930	0.969	25.560	-9.026	-9.026	0.000	0.000	0.000	0.000
88	C	379	GLU	-1	-0.805	-0.903	26.815	10.729	10.729	0.000	0.000	0.000	0.000
89	C	380	TYR	0	0.083	0.027	19.162	0.065	0.065	0.000	0.000	0.000	0.000
90	C	381	ALA	0	-0.081	-0.025	24.482	0.177	0.177	0.000	0.000	0.000	0.000
91	C	382	TYR	0	0.016	-0.022	26.559	-0.075	-0.075	0.000	0.000	0.000	0.000
92	C	383	LEU	0	0.002	0.017	23.995	-0.169	-0.169	0.000	0.000	0.000	0.000
93	C	384	LYS	1	0.891	0.943	21.134	-13.499	-13.499	0.000	0.000	0.000	0.000
94	C	385	GLY	0	-0.005	0.003	25.453	-0.054	-0.054	0.000	0.000	0.000	0.000
95	C	386	THR	0	-0.008	-0.012	28.581	-0.267	-0.267	0.000	0.000	0.000	0.000
96	C	387	VAL	0	-0.057	-0.015	24.126	-0.090	-0.090	0.000	0.000	0.000	0.000
97	C	388	LEU	0	-0.045	-0.033	27.246	-0.049	-0.049	0.000	0.000	0.000	0.000
98	C	389	PHE	0	-0.016	-0.010	28.377	-0.200	-0.200	0.000	0.000	0.000	0.000
99	C	390	ASN	0	0.036	0.007	29.855	-0.302	-0.302	0.000	0.000	0.000	0.000
100	C	391	PRO	0	0.001	-0.026	32.981	0.076	0.076	0.000	0.000	0.000	0.000
101	C	392	ASP	-1	-0.899	-0.936	33.330	8.873	8.873	0.000	0.000	0.000	0.000
102	C	393	LEU	0	-0.060	-0.014	29.259	-0.032	-0.032	0.000	0.000	0.000	0.000
103	C	394	PRO	0	0.048	0.010	32.449	-0.289	-0.289	0.000	0.000	0.000	0.000
104	C	395	GLY	0	0.007	0.003	34.347	0.197	0.197	0.000	0.000	0.000	0.000
105	C	396	LEU	0	-0.031	-0.005	34.422	-0.115	-0.115	0.000	0.000	0.000	0.000
106	C	397	GLN	0	-0.016	-0.005	37.600	-0.353	-0.353	0.000	0.000	0.000	0.000
107	C	398	CYS	0	-0.052	-0.023	38.438	-0.173	-0.173	0.000	0.000	0.000	0.000
108	C	399	VAL	0	0.101	0.051	39.197	0.069	0.069	0.000	0.000	0.000	0.000
109	C	400	LYS	1	0.987	0.976	40.017	-6.621	-6.621	0.000	0.000	0.000	0.000
110	C	401	TYR	0	-0.083	-0.027	38.156	-0.111	-0.111	0.000	0.000	0.000	0.000
111	C	402	ILE	0	0.053	0.014	35.314	0.035	0.035	0.000	0.000	0.000	0.000
112	C	403	GLU	-1	-0.856	-0.926	36.972	7.822	7.822	0.000	0.000	0.000	0.000
113	C	404	GLY	0	0.001	0.011	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	405	LEU	0	-0.051	-0.015	35.399	-0.013	-0.013	0.000	0.000	0.000	0.000
115	C	406	GLN	0	0.001	-0.006	32.388	0.119	0.119	0.000	0.000	0.000	0.000
116	C	407	TRP	0	0.006	0.004	35.567	0.083	0.083	0.000	0.000	0.000	0.000
117	C	408	ARG	1	0.918	0.926	37.844	-7.511	-7.511	0.000	0.000	0.000	0.000
118	C	409	THR	0	-0.015	0.001	31.515	0.068	0.068	0.000	0.000	0.000	0.000
119	C	410	GLN	0	0.054	0.011	33.542	0.233	0.233	0.000	0.000	0.000	0.000
120	C	411	GLN	0	-0.033	0.009	35.261	-0.032	-0.032	0.000	0.000	0.000	0.000
121	C	412	ILE	0	-0.054	-0.038	34.400	-0.090	-0.090	0.000	0.000	0.000	0.000
122	C	413	LEU	0	0.002	0.017	31.108	0.052	0.052	0.000	0.000	0.000	0.000
123	C	414	THR	0	-0.014	-0.016	34.372	0.044	0.044	0.000	0.000	0.000	0.000
124	C	415	GLU	-1	-0.930	-0.959	37.065	7.442	7.442	0.000	0.000	0.000	0.000
125	C	416	HIS	0	-0.049	-0.027	31.001	-0.298	-0.298	0.000	0.000	0.000	0.000
126	C	417	ILE	0	0.020	0.005	33.036	-0.014	-0.014	0.000	0.000	0.000	0.000
127	C	418	ARG	1	0.932	0.964	35.658	-7.545	-7.545	0.000	0.000	0.000	0.000
128	C	419	MET	0	-0.088	-0.037	37.270	-0.192	-0.192	0.000	0.000	0.000	0.000
129	C	420	MET	0	-0.061	-0.016	33.778	0.082	0.082	0.000	0.000	0.000	0.000
130	C	421	GLN	0	-0.007	0.007	30.143	-0.110	-0.110	0.000	0.000	0.000	0.000
131	C	422	ARG	1	0.968	0.976	35.773	-7.407	-7.407	0.000	0.000	0.000	0.000
132	C	423	GLU	-1	-0.896	-0.956	37.116	7.951	7.951	0.000	0.000	0.000	0.000
133	C	424	TYR	0	0.017	-0.008	36.961	0.213	0.213	0.000	0.000	0.000	0.000
134	C	425	GLN	0	0.017	-0.013	36.171	0.209	0.209	0.000	0.000	0.000	0.000
135	C	426	ILE	0	0.009	0.024	33.801	0.195	0.195	0.000	0.000	0.000	0.000
136	C	427	ARG	1	0.889	0.962	26.948	-10.470	-10.470	0.000	0.000	0.000	0.000
137	C	428	SER	0	-0.042	-0.012	31.198	0.389	0.389	0.000	0.000	0.000	0.000
138	C	429	ALA	0	0.020	-0.006	31.675	0.286	0.286	0.000	0.000	0.000	0.000
139	C	430	GLU	-1	-0.899	-0.940	28.327	10.672	10.672	0.000	0.000	0.000	0.000
140	C	431	LEU	0	0.009	0.002	26.497	0.494	0.494	0.000	0.000	0.000	0.000
141	C	432	ASN	0	-0.054	-0.033	26.974	0.303	0.303	0.000	0.000	0.000	0.000
142	C	433	SER	0	-0.039	-0.020	26.744	0.140	0.140	0.000	0.000	0.000	0.000
143	C	434	ALA	0	0.029	0.009	22.708	0.395	0.395	0.000	0.000	0.000	0.000
144	C	435	LEU	0	0.022	0.002	22.998	0.525	0.525	0.000	0.000	0.000	0.000
145	C	436	PHE	0	-0.056	-0.024	24.915	0.100	0.100	0.000	0.000	0.000	0.000
146	C	437	LEU	0	-0.012	-0.015	20.508	0.058	0.058	0.000	0.000	0.000	0.000
147	C	438	LEU	0	0.021	0.018	19.503	0.362	0.362	0.000	0.000	0.000	0.000
148	C	439	ARG	1	0.910	0.955	21.513	-10.800	-10.800	0.000	0.000	0.000	0.000
149	C	440	PHE	0	-0.085	-0.017	20.607	-0.345	-0.345	0.000	0.000	0.000	0.000
150	C	441	ILE	0	0.102	0.036	16.780	0.769	0.769	0.000	0.000	0.000	0.000
151	C	442	ASN	0	-0.013	0.017	17.850	0.438	0.438	0.000	0.000	0.000	0.000
152	C	443	SER	0	-0.008	-0.044	17.934	-0.586	-0.586	0.000	0.000	0.000	0.000
153	C	444	ASP	-1	-0.894	-0.929	18.355	15.131	15.131	0.000	0.000	0.000	0.000
154	C	445	VAL	0	-0.003	-0.022	13.016	0.733	0.733	0.000	0.000	0.000	0.000
155	C	446	VAL	0	0.040	0.025	13.067	1.555	1.555	0.000	0.000	0.000	0.000
156	C	447	THR	0	0.005	-0.006	12.682	1.458	1.458	0.000	0.000	0.000	0.000
157	C	448	GLU	-1	-0.905	-0.988	12.999	21.218	21.218	0.000	0.000	0.000	0.000
158	C	449	LEU	0	-0.062	-0.020	7.886	1.482	1.482	0.000	0.000	0.000	0.000
159	C	450	PHE	0	-0.021	-0.006	7.954	3.982	3.982	0.000	0.000	0.000	0.000
160	C	451	PHE	0	0.033	0.006	9.898	-0.632	-0.632	0.000	0.000	0.000	0.000
161	C	452	ARG	1	0.902	0.998	12.433	-19.099	-19.099	0.000	0.000	0.000	0.000
162	C	453	PRO	0	0.010	-0.008	8.555	-1.535	-1.535	0.000	0.000	0.000	0.000
163	C	454	ILE	0	-0.006	-0.003	9.657	-0.225	-0.225	0.000	0.000	0.000	0.000
164	C	455	ILE	0	-0.081	-0.019	13.108	-1.405	-1.405	0.000	0.000	0.000	0.000
165	C	456	GLY	0	0.006	-0.005	15.782	-1.013	-1.013	0.000	0.000	0.000	0.000
166	C	457	ALA	0	-0.067	-0.054	17.571	-0.868	-0.868	0.000	0.000	0.000	0.000
167	C	458	VAL	0	0.030	0.029	20.200	-0.602	-0.602	0.000	0.000	0.000	0.000
168	C	459	SER	0	0.030	0.014	20.692	-0.495	-0.495	0.000	0.000	0.000	0.000
169	C	460	MET	0	-0.046	-0.027	17.674	0.632	0.632	0.000	0.000	0.000	0.000
170	C	461	ASP	-1	-0.838	-0.912	20.898	12.637	12.637	0.000	0.000	0.000	0.000
171	C	462	ASP	-1	-0.870	-0.960	24.494	11.905	11.905	0.000	0.000	0.000	0.000
172	C	463	MET	0	-0.051	-0.013	19.068	-0.248	-0.248	0.000	0.000	0.000	0.000
173	C	464	MET	0	0.017	-0.011	20.558	-0.391	-0.391	0.000	0.000	0.000	0.000
174	C	465	LEU	0	0.009	0.002	24.723	-0.280	-0.280	0.000	0.000	0.000	0.000
175	C	466	GLU	-1	-0.846	-0.898	25.381	10.997	10.997	0.000	0.000	0.000	0.000
176	C	467	MET	0	-0.019	-0.007	20.756	-0.297	-0.297	0.000	0.000	0.000	0.000
177	C	468	LEU	0	-0.049	-0.030	25.776	-0.244	-0.244	0.000	0.000	0.000	0.000
178	C	469	CYS	0	-0.026	-0.027	28.753	-0.422	-0.422	0.000	0.000	0.000	0.000
179	C	470	ALA	0	0.022	0.031	27.260	-0.256	-0.256	0.000	0.000	0.000	0.000
180	C	471	LYS	1	0.842	0.931	24.916	-12.081	-12.081	0.000	0.000	0.000	0.000
181	C	472	LEU	0	-0.010	0.004	29.437	-0.130	-0.130	0.000	0.000	0.000	0.000

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