FMO DATABASE

FMODB ID: KK4V3

Calculation Name: 1WKC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WKC

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHW9

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1822666.58285
FMO2-HF: Nuclear repulsion	1755924.671719
FMO2-HF: Total energy	-66741.911132
FMO2-MP2: Total energy	-66942.238463

3D Structure Molmil

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:1:MET)

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

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.
96.608	103.014	13.68	-6.111	-13.974	-0.045

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / 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	A	3	LYS	1	0.863	0.892	3.032	27.479	29.887	0.131	-1.236	-1.304	-0.008
5	A	5	GLU	-1	-0.832	-0.905	2.300	-72.966	-70.566	5.312	-3.017	-4.695	-0.030
6	A	6	LEU	0	0.011	0.009	2.297	2.659	3.865	3.688	-0.797	-4.097	-0.007
7	A	7	ARG	1	1.006	1.009	3.482	32.302	32.394	0.018	0.092	-0.201	0.000
8	A	8	ARG	1	0.929	0.972	4.428	34.809	34.919	-0.001	-0.005	-0.104	0.000
9	A	9	ARG	1	0.964	0.978	2.714	32.675	32.628	4.533	-1.101	-3.384	0.000
152	A	152	PRO	0	-0.075	-0.053	4.168	0.236	0.473	-0.001	-0.047	-0.189	0.000
4	A	4	ALA	0	-0.017	-0.005	5.621	4.718	4.718	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.054	0.030	5.847	2.110	2.110	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.956	0.974	8.800	23.043	23.043	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.041	-0.019	8.891	1.431	1.431	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	-0.004	10.234	1.085	1.085	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.038	-0.012	11.840	1.363	1.363	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.895	0.957	12.870	17.534	17.534	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.901	0.965	10.876	17.849	17.849	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.006	0.012	16.175	0.275	0.275	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.787	-0.887	19.080	-10.604	-10.604	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.044	0.010	19.430	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.961	1.001	22.077	9.327	9.327	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.026	-0.018	24.846	0.240	0.240	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.025	0.006	19.936	0.146	0.146	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.036	-0.029	23.288	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.941	0.970	24.923	9.241	9.241	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.007	0.014	24.853	0.192	0.192	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.041	0.016	21.743	0.115	0.115	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.010	0.008	25.177	0.098	0.098	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.024	-0.023	28.333	0.228	0.228	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.008	0.008	26.612	0.232	0.232	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.012	25.761	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.036	0.001	28.954	0.177	0.177	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.000	-0.011	31.597	0.238	0.238	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.071	0.036	27.791	0.096	0.096	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.026	30.523	0.077	0.077	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.913	0.957	33.568	8.185	8.185	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.947	-0.961	34.941	-8.526	-8.526	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.861	0.936	31.453	9.608	9.608	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.032	0.036	35.632	0.067	0.067	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.045	-0.016	30.934	0.052	0.052	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.949	0.968	36.014	7.821	7.821	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.018	35.972	0.307	0.307	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.050	0.032	30.598	-0.270	-0.270	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.007	27.162	0.119	0.119	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.005	0.005	27.169	-0.343	-0.343	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.027	-0.053	22.694	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.044	0.013	25.931	0.267	0.267	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.053	-0.012	23.281	-0.381	-0.381	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.022	0.014	20.228	0.238	0.238	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.001	-0.024	18.490	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.097	-0.058	13.996	-1.257	-1.257	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.774	-0.864	16.473	-14.830	-14.830	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.032	0.020	19.241	0.444	0.444	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.034	0.009	22.034	0.110	0.110	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.035	0.002	23.899	0.228	0.228	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.049	0.029	27.369	0.200	0.200	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.001	-0.007	29.669	0.212	0.212	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.010	0.002	28.321	0.167	0.167	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.063	-0.030	32.152	0.239	0.239	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.952	-0.961	35.254	-7.812	-7.812	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.024	-0.008	34.314	0.156	0.156	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.066	-0.061	34.699	0.137	0.137	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.046	0.037	36.456	-0.153	-0.153	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.025	0.022	36.199	0.047	0.047	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.898	0.949	38.272	7.658	7.658	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.018	-0.001	32.040	-0.325	-0.325	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.042	-0.029	32.649	0.191	0.191	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	-0.002	28.796	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.020	0.004	26.110	0.215	0.215	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.886	0.946	28.757	8.804	8.804	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	-0.005	25.468	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.010	28.376	0.390	0.390	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.038	0.027	29.563	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.969	0.971	24.788	11.897	11.897	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.039	0.026	25.312	-0.569	-0.569	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.015	23.709	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.034	0.018	27.936	0.269	0.269	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.062	0.030	30.936	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.831	0.911	32.770	9.040	9.040	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.030	0.027	34.357	-0.213	-0.213	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.009	0.010	33.381	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.014	-0.005	35.865	0.245	0.245	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.003	0.011	37.358	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.001	0.018	33.543	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.032	0.006	37.773	0.167	0.167	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.015	-0.002	38.500	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.002	0.012	39.560	0.176	0.176	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.022	0.015	37.945	0.136	0.136	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.028	0.004	38.738	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.031	-0.028	35.091	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.051	-0.015	33.589	-0.316	-0.316	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.025	0.001	32.908	0.174	0.174	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.866	-0.919	34.139	-8.517	-8.517	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.029	-0.017	33.501	0.194	0.194	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.017	-0.029	36.371	0.073	0.073	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.022	-0.007	37.406	0.142	0.142	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.075	0.034	38.880	-0.184	-0.184	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.062	-0.026	36.876	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.844	-0.934	36.483	-7.755	-7.755	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.839	-0.924	35.603	-9.057	-9.057	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.010	-0.013	30.914	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.872	0.919	32.651	9.254	9.254	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.054	-0.007	35.250	0.122	0.122	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.044	-0.013	30.319	0.049	0.049	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.791	-0.891	33.447	-8.806	-8.806	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.040	-0.011	27.683	-0.239	-0.239	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.015	-0.011	24.734	0.092	0.092	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.011	0.007	24.052	-0.383	-0.383	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.040	-0.024	19.022	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.063	0.064	18.939	-0.385	-0.385	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.023	-0.013	15.045	-0.541	-0.541	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.045	-0.014	10.785	0.156	0.156	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.047	0.016	9.429	-0.270	-0.270	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.014	0.020	11.480	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.786	-0.863	10.464	-24.573	-24.573	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.932	0.946	12.385	20.008	20.008	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.915	-0.959	13.402	-19.615	-19.615	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.052	0.032	15.667	0.532	0.532	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.030	-0.015	12.498	0.358	0.358	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.895	0.938	13.021	16.534	16.534	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.049	-0.023	7.074	-1.237	-1.237	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.015	0.001	10.903	1.369	1.369	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.059	-0.052	12.729	-2.235	-2.235	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.038	-0.024	14.031	0.585	0.585	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.007	0.008	14.798	0.459	0.459	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.041	0.027	17.221	0.756	0.756	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.011	-0.016	18.575	0.294	0.294	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.049	0.012	19.122	0.250	0.250	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.823	-0.909	16.911	-17.989	-17.989	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.770	0.879	20.007	14.435	14.435	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.055	0.020	23.599	0.255	0.255	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.018	-0.026	20.388	0.456	0.456	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.874	0.955	21.027	14.754	14.754	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.897	-0.935	26.274	-10.548	-10.548	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.006	0.011	27.114	0.479	0.479	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.875	0.923	28.514	10.415	10.415	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.043	0.046	29.193	0.296	0.296	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.026	-0.002	28.584	-0.291	-0.291	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.040	-0.039	23.665	-0.254	-0.254	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.024	0.000	23.273	0.055	0.055	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.013	0.013	19.273	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.038	-0.010	20.208	0.122	0.122	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.031	-0.033	14.625	-0.504	-0.504	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.023	0.013	16.319	0.303	0.303	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.060	0.018	16.243	-0.633	-0.633	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.037	-0.016	14.109	-0.785	-0.785	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.075	-0.044	10.883	-1.286	-1.286	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.039	0.039	12.281	-1.079	-1.079	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.056	-0.036	6.161	-0.580	-0.580	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.009	-0.016	7.400	1.150	1.150	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.033	0.017	8.361	-1.128	-1.128	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.058	-0.027	6.758	-5.225	-5.225	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.956	0.999	6.841	25.816	25.816	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.815	-0.893	10.479	-30.031	-30.031	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.025	-0.030	12.617	1.239	1.239	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.018	-0.003	13.332	1.665	1.665	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.831	-0.893	12.383	-24.422	-24.422	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.053	-0.035	15.985	0.569	0.569	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.058	-0.007	17.054	-0.296	-0.296	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.017	-0.013	18.188	0.835	0.835	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.761	-0.887	20.270	-12.316	-12.316	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.806	0.900	22.678	12.218	12.218	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.020	0.025	17.277	-0.521	-0.521	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.004	0.002	21.166	0.636	0.636	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.005	0.003	19.480	-0.398	-0.398	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.788	-0.921	20.021	-12.988	-12.988	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.030	-0.005	23.376	0.444	0.444	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.014	0.011	25.091	0.382	0.382	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.050	-0.021	24.537	-0.528	-0.528	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.920	-0.956	19.847	-14.064	-14.064	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.038	-0.038	23.843	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.030	0.011	18.929	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.936	0.962	20.438	14.575	14.575	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.935	0.962	21.017	10.974	10.974	0.000	0.000	0.000	0.000
175	A	175	PRO	-1	-0.905	-0.939	19.747	-13.986	-13.986	0.000	0.000	0.000	0.000

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