FMO DATABASE

FMODB ID: JQK69

Calculation Name: 3P01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P01

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YLP5

Base Structure: X-ray

Registration Date: 2023-09-23

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1761074.620194
FMO2-HF: Nuclear repulsion	1692462.209483
FMO2-HF: Total energy	-68612.410711
FMO2-MP2: Total energy	-68812.874455

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(A:137:GLN)

Summations of interaction energy for fragment #1(A:137:GLN)

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.
-2.425	3.311	2.317	-2.805	-5.246	-0.001

Interaction energy analysis for fragmet #1(A:137:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.004

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	A	139	ALA	0	0.013	0.018	2.482	-3.062	0.619	2.029	-2.077	-3.632	0.003
4	A	140	ALA	0	-0.011	-0.008	2.707	-2.084	-0.340	0.288	-0.689	-1.342	-0.004
5	A	141	GLU	-1	-0.805	-0.864	4.164	0.783	1.094	0.000	-0.039	-0.272	0.000
6	A	142	THR	0	0.004	-0.010	6.345	0.992	0.992	0.000	0.000	0.000	0.000
7	A	143	TYR	0	0.000	0.000	7.378	0.269	0.269	0.000	0.000	0.000	0.000
8	A	144	ASP	-1	-0.808	-0.899	8.824	-0.700	-0.700	0.000	0.000	0.000	0.000
9	A	145	LEU	0	0.022	0.005	10.604	0.245	0.245	0.000	0.000	0.000	0.000
10	A	146	LEU	0	0.001	0.010	11.991	0.133	0.133	0.000	0.000	0.000	0.000
11	A	147	LYS	1	0.838	0.928	12.587	0.946	0.946	0.000	0.000	0.000	0.000
12	A	148	GLN	0	-0.004	-0.001	13.474	0.046	0.046	0.000	0.000	0.000	0.000
13	A	149	ARG	1	0.967	0.998	16.435	0.273	0.273	0.000	0.000	0.000	0.000
14	A	150	THR	0	-0.006	-0.021	17.184	0.032	0.032	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.783	-0.860	19.357	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	152	GLU	-1	-0.902	-0.967	20.149	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	153	LEU	0	-0.045	-0.018	22.200	0.028	0.028	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.886	0.946	23.555	0.307	0.307	0.000	0.000	0.000	0.000
19	A	155	ARG	1	0.862	0.902	23.049	0.292	0.292	0.000	0.000	0.000	0.000
20	A	156	ALA	0	0.042	0.022	26.792	0.017	0.017	0.000	0.000	0.000	0.000
21	A	157	ASN	0	-0.015	-0.021	27.154	0.031	0.031	0.000	0.000	0.000	0.000
22	A	158	ALA	0	-0.011	0.000	29.728	0.010	0.010	0.000	0.000	0.000	0.000
23	A	159	GLN	0	0.021	0.004	31.025	0.007	0.007	0.000	0.000	0.000	0.000
24	A	160	MET	0	0.014	0.009	32.757	0.012	0.012	0.000	0.000	0.000	0.000
25	A	161	SER	0	-0.046	0.004	34.024	0.012	0.012	0.000	0.000	0.000	0.000
26	A	162	LEU	0	0.084	0.051	35.776	0.006	0.006	0.000	0.000	0.000	0.000
27	A	163	LEU	0	-0.011	-0.020	37.346	0.009	0.009	0.000	0.000	0.000	0.000
28	A	164	THR	0	-0.051	-0.041	37.572	0.008	0.008	0.000	0.000	0.000	0.000
29	A	165	VAL	0	0.009	0.005	39.879	0.006	0.006	0.000	0.000	0.000	0.000
30	A	166	LEU	0	0.017	0.008	41.950	0.006	0.006	0.000	0.000	0.000	0.000
31	A	167	VAL	0	-0.006	0.025	43.325	0.006	0.006	0.000	0.000	0.000	0.000
32	A	168	GLN	0	-0.043	-0.031	41.832	0.001	0.001	0.000	0.000	0.000	0.000
33	A	169	VAL	0	0.025	0.016	45.783	0.003	0.003	0.000	0.000	0.000	0.000
34	A	170	THR	0	-0.021	-0.023	47.710	0.003	0.003	0.000	0.000	0.000	0.000
35	A	171	GLN	0	-0.073	-0.040	48.636	0.004	0.004	0.000	0.000	0.000	0.000
36	A	172	ALA	0	-0.024	-0.004	50.113	0.002	0.002	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.045	-0.023	51.797	0.000	0.000	0.000	0.000	0.000	0.000
38	A	174	ASN	0	-0.027	-0.023	54.165	0.004	0.004	0.000	0.000	0.000	0.000
39	A	175	SER	0	-0.001	0.003	56.940	0.002	0.002	0.000	0.000	0.000	0.000
40	A	176	LEU	0	0.063	0.020	55.734	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	177	GLU	-1	-0.891	-0.960	55.386	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	178	ALA	0	-0.058	-0.024	55.229	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	179	ILE	0	0.024	0.027	50.400	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.010	0.001	50.347	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	181	THR	0	0.044	0.019	49.806	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	182	PRO	0	0.006	0.025	47.649	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	183	ILE	0	0.045	0.029	45.760	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	184	ALA	0	0.023	0.009	44.875	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	185	THR	0	-0.028	-0.048	43.862	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	186	ALA	0	-0.018	0.001	41.751	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	187	PHE	0	-0.014	-0.027	40.277	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	188	ALA	0	0.010	-0.016	39.579	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.926	-0.960	38.187	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	190	SER	0	-0.059	-0.037	35.759	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	191	PHE	0	-0.058	-0.025	34.684	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	192	ALA	0	-0.001	0.012	34.639	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	193	VAL	0	-0.050	0.021	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	194	ASN	0	0.008	-0.002	39.656	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	195	ALA	0	-0.017	-0.017	42.175	0.002	0.002	0.000	0.000	0.000	0.000
60	A	196	CYS	0	-0.050	-0.002	43.682	0.000	0.000	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.010	0.005	45.518	0.002	0.002	0.000	0.000	0.000	0.000
62	A	198	LEU	0	0.005	0.008	48.260	0.001	0.001	0.000	0.000	0.000	0.000
63	A	199	GLN	0	0.021	-0.004	50.116	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	200	MET	0	-0.028	-0.009	52.805	0.002	0.002	0.000	0.000	0.000	0.000
65	A	201	LEU	0	0.016	0.012	54.518	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.880	-0.913	57.780	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	203	GLY	0	-0.015	-0.014	61.415	0.000	0.000	0.000	0.000	0.000	0.000
68	A	204	GLN	0	-0.024	-0.021	58.445	0.000	0.000	0.000	0.000	0.000	0.000
69	A	205	THR	0	-0.006	0.009	59.090	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.023	-0.006	54.389	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	SER	0	-0.031	-0.032	58.242	0.001	0.001	0.000	0.000	0.000	0.000
72	A	208	THR	0	0.018	-0.002	58.770	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	209	ILE	0	-0.015	-0.005	57.375	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	210	GLN	0	0.012	-0.005	54.154	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	211	GLY	0	0.015	0.016	52.254	0.001	0.001	0.000	0.000	0.000	0.000
76	A	212	PHE	0	-0.044	-0.030	49.347	0.000	0.000	0.000	0.000	0.000	0.000
77	A	213	TYR	0	0.037	0.015	43.084	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	SER	0	0.014	-0.005	45.914	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	215	GLN	0	-0.006	0.006	39.693	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.082	-0.033	44.869	0.002	0.002	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.007	0.005	47.945	0.001	0.001	0.000	0.000	0.000	0.000
82	A	218	THR	0	-0.049	-0.038	51.219	0.005	0.005	0.000	0.000	0.000	0.000
83	A	219	VAL	0	0.013	0.016	50.287	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	220	ASN	0	-0.029	-0.021	51.497	0.006	0.006	0.000	0.000	0.000	0.000
85	A	221	ASN	0	-0.027	-0.018	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	222	TRP	0	0.022	0.010	48.393	0.004	0.004	0.000	0.000	0.000	0.000
87	A	223	LEU	0	0.038	0.011	49.714	0.001	0.001	0.000	0.000	0.000	0.000
88	A	224	ASN	0	0.013	0.005	53.505	0.000	0.000	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.063	-0.034	55.884	0.001	0.001	0.000	0.000	0.000	0.000
90	A	226	ASP	-1	-0.696	-0.786	49.911	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	227	PRO	0	-0.017	-0.012	51.147	0.002	0.002	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.021	0.005	44.605	0.003	0.003	0.000	0.000	0.000	0.000
93	A	229	THR	0	0.013	-0.040	49.160	0.001	0.001	0.000	0.000	0.000	0.000
94	A	230	ASN	0	-0.034	-0.015	50.874	0.003	0.003	0.000	0.000	0.000	0.000
95	A	231	GLU	-1	-0.924	-0.956	48.879	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	232	ALA	0	-0.010	-0.004	48.477	0.002	0.002	0.000	0.000	0.000	0.000
97	A	233	ILE	0	-0.007	-0.019	49.967	0.002	0.002	0.000	0.000	0.000	0.000
98	A	234	ALA	0	-0.026	0.002	53.440	0.002	0.002	0.000	0.000	0.000	0.000
99	A	235	THR	0	-0.054	-0.038	49.604	0.002	0.002	0.000	0.000	0.000	0.000
100	A	236	GLY	0	-0.003	-0.001	50.445	0.002	0.002	0.000	0.000	0.000	0.000
101	A	237	GLN	0	-0.026	-0.006	45.035	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	238	ILE	0	-0.021	-0.025	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	239	GLN	0	-0.019	0.009	44.037	0.001	0.001	0.000	0.000	0.000	0.000
104	A	240	VAL	0	-0.009	-0.012	37.695	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.040	0.037	41.147	0.003	0.003	0.000	0.000	0.000	0.000
106	A	242	ALA	0	0.008	-0.011	36.126	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	243	ASN	0	0.003	-0.029	36.801	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	244	ILE	0	0.064	0.047	39.588	0.005	0.005	0.000	0.000	0.000	0.000
109	A	245	ALA	0	-0.018	-0.004	41.901	0.004	0.004	0.000	0.000	0.000	0.000
110	A	246	LYS	1	0.875	0.927	36.534	0.104	0.104	0.000	0.000	0.000	0.000
111	A	247	ASP	-1	-0.795	-0.890	43.000	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	248	PRO	0	0.007	0.007	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	249	LYS	1	0.866	0.946	47.980	0.055	0.055	0.000	0.000	0.000	0.000
114	A	250	LEU	0	-0.033	-0.030	45.581	0.000	0.000	0.000	0.000	0.000	0.000
115	A	251	ALA	0	-0.030	-0.014	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	SER	0	-0.044	-0.024	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	253	ILE	0	-0.030	0.010	51.178	0.002	0.002	0.000	0.000	0.000	0.000
118	A	254	SER	0	0.022	-0.002	51.712	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	255	GLN	0	0.049	0.031	52.621	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	256	TYR	0	-0.020	-0.035	46.106	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	257	GLN	0	-0.031	-0.017	47.963	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	258	ASP	-1	-0.867	-0.933	48.981	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	259	ASN	0	-0.073	-0.044	48.397	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	260	GLY	0	-0.013	0.005	45.644	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	261	ILE	0	-0.053	-0.026	43.697	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	262	GLN	0	0.024	-0.010	39.792	0.000	0.000	0.000	0.000	0.000	0.000
127	A	263	SER	0	-0.055	-0.024	38.344	0.001	0.001	0.000	0.000	0.000	0.000
128	A	264	HIS	0	-0.006	0.003	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	265	VAL	0	0.006	0.010	38.864	0.003	0.003	0.000	0.000	0.000	0.000
130	A	266	VAL	0	0.006	0.005	42.214	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	267	ILE	0	-0.010	-0.008	42.456	0.003	0.003	0.000	0.000	0.000	0.000
132	A	268	PRO	0	0.013	0.014	45.516	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	269	ILE	0	-0.013	-0.014	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.024	0.002	49.074	0.001	0.001	0.000	0.000	0.000	0.000
135	A	271	TYR	0	0.009	0.009	49.927	0.001	0.001	0.000	0.000	0.000	0.000
136	A	272	ARG	1	0.907	0.946	51.598	0.027	0.027	0.000	0.000	0.000	0.000
137	A	273	ASN	0	0.013	-0.013	52.256	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	274	GLU	-1	-0.951	-0.955	54.533	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	275	MET	0	-0.031	0.010	52.164	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	276	LEU	0	-0.008	-0.001	53.136	0.000	0.000	0.000	0.000	0.000	0.000
141	A	277	GLY	0	0.037	0.004	52.991	0.000	0.000	0.000	0.000	0.000	0.000
142	A	278	VAL	0	-0.011	0.014	49.743	0.001	0.001	0.000	0.000	0.000	0.000
143	A	279	LEU	0	0.010	0.004	43.583	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	280	SER	0	-0.045	-0.028	45.850	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	281	LEU	0	0.009	-0.007	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	282	GLN	0	0.059	0.019	42.603	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	283	TRP	0	0.039	0.017	36.696	0.000	0.000	0.000	0.000	0.000	0.000
148	A	284	GLN	0	0.015	-0.002	39.952	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	285	GLN	0	-0.028	-0.005	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	286	PRO	0	-0.021	-0.006	35.025	0.004	0.004	0.000	0.000	0.000	0.000
151	A	287	ILE	0	0.001	0.023	33.689	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	288	SER	0	-0.034	-0.042	29.846	0.012	0.012	0.000	0.000	0.000	0.000
153	A	289	LEU	0	-0.036	-0.001	30.555	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	290	ARG	1	0.800	0.877	25.825	0.200	0.200	0.000	0.000	0.000	0.000
155	A	291	GLU	-1	-0.906	-0.961	28.943	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	292	ASP	-1	-0.817	-0.894	28.026	-0.163	-0.163	0.000	0.000	0.000	0.000
157	A	293	GLU	-1	-0.819	-0.915	30.355	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	294	LEU	0	0.025	0.013	32.698	0.007	0.007	0.000	0.000	0.000	0.000
159	A	295	THR	0	-0.026	-0.007	33.198	0.011	0.011	0.000	0.000	0.000	0.000
160	A	296	LEU	0	-0.014	0.003	34.277	0.006	0.006	0.000	0.000	0.000	0.000
161	A	297	ILE	0	0.025	0.026	36.069	0.004	0.004	0.000	0.000	0.000	0.000
162	A	298	HIS	0	0.034	0.009	38.295	0.006	0.006	0.000	0.000	0.000	0.000
163	A	299	LEU	0	0.008	0.005	37.838	0.005	0.005	0.000	0.000	0.000	0.000
164	A	300	SER	0	-0.048	-0.036	38.972	0.002	0.002	0.000	0.000	0.000	0.000
165	A	301	ALA	0	0.036	0.024	41.450	0.002	0.002	0.000	0.000	0.000	0.000
166	A	302	GLN	0	-0.015	-0.008	43.272	0.002	0.002	0.000	0.000	0.000	0.000
167	A	303	LEU	0	-0.034	-0.011	42.331	0.004	0.004	0.000	0.000	0.000	0.000
168	A	304	VAL	0	0.038	0.012	45.063	0.002	0.002	0.000	0.000	0.000	0.000
169	A	305	ALA	0	0.057	0.035	47.367	0.002	0.002	0.000	0.000	0.000	0.000
170	A	306	ILE	0	-0.072	-0.023	47.598	0.004	0.004	0.000	0.000	0.000	0.000
171	A	307	ALA	0	0.007	0.007	48.543	0.002	0.002	0.000	0.000	0.000	0.000
172	A	308	LEU	0	0.015	0.002	50.536	0.002	0.002	0.000	0.000	0.000	0.000
173	A	309	THR	0	-0.038	-0.044	53.290	0.002	0.002	0.000	0.000	0.000	0.000
174	A	310	SER	0	-0.071	-0.028	53.092	0.002	0.002	0.000	0.000	0.000	0.000
175	A	311	SER	0	0.029	-0.003	53.788	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	ARG	1	0.886	0.964	56.287	0.040	0.040	0.000	0.000	0.000	0.000
177	A	313	CYS	0	-0.045	-0.023	58.939	0.003	0.003	0.000	0.000	0.000	0.000
178	A	314	SER	0	0.004	0.015	60.794	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLN)