FMO DATABASE

FMODB ID: 4YYZN

Calculation Name: 2QQ1-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QQ1

Chain ID: D

ChEMBL ID:

UniProt ID: O66472

Base Structure: X-ray

Registration Date: 2025-10-05

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	-1771591.179671
FMO2-HF: Nuclear repulsion	1704750.964248
FMO2-HF: Total energy	-66840.215423
FMO2-MP2: Total energy	-67032.955541

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-277.277	-275.131	22.777	-12.718	-12.206	-0.157

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.691 / q_NPA : 1.819

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	6	ALA	0	0.072	0.027	3.078	-7.824	-5.057	0.090	-1.384	-1.473	-0.009
67	A	70	SER	0	0.003	-0.009	4.688	-7.674	-7.563	-0.001	-0.003	-0.107	0.000
125	A	128	SER	0	-0.049	-0.027	4.224	3.433	3.531	-0.001	-0.014	-0.083	0.000
157	A	160	GLY	0	0.018	0.016	3.904	-2.308	-1.852	0.002	-0.249	-0.209	-0.001
158	A	161	GLY	0	0.046	0.022	1.814	-48.973	-50.267	11.679	-5.881	-4.504	-0.075
159	A	162	ALA	0	-0.079	-0.042	1.851	-46.827	-46.142	10.878	-6.210	-5.353	-0.070
160	A	163	TYR	0	-0.032	-0.020	2.948	12.032	11.355	0.130	1.023	-0.477	-0.002
4	A	7	VAL	0	0.033	0.010	5.464	4.974	4.974	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.001	0.001	8.059	-2.089	-2.089	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.051	0.031	11.241	2.266	2.266	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.058	-0.031	13.972	0.590	0.590	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.026	0.010	17.554	0.839	0.839	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.035	-0.043	20.424	0.241	0.241	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.006	0.003	22.055	0.400	0.400	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.009	-0.017	25.939	0.944	0.944	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.774	-0.853	29.699	-18.653	-18.653	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.875	0.938	32.570	16.960	16.960	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.051	0.023	28.664	0.297	0.297	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.029	0.017	29.448	0.037	0.037	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.841	0.919	30.370	17.481	17.481	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.058	0.040	31.853	0.318	0.318	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.075	-0.035	32.752	0.292	0.292	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.028	-0.025	33.935	0.476	0.476	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.805	-0.876	30.040	-20.255	-20.255	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.731	-0.817	25.106	-23.603	-23.603	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.010	-0.013	27.288	-0.599	-0.599	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.051	-0.028	26.528	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.054	0.009	22.534	-0.806	-0.806	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.829	0.894	21.829	20.726	20.726	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.028	0.020	23.182	-0.547	-0.547	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.020	-0.005	18.485	-0.525	-0.525	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.000	-0.005	18.202	-1.276	-1.276	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.868	-0.942	19.244	-26.903	-26.903	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.038	-0.043	19.131	-0.554	-0.554	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.025	-0.018	14.414	-0.779	-0.779	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.874	0.936	16.890	27.444	27.444	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.864	-0.895	18.656	-26.424	-26.424	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.000	-0.002	16.890	0.016	0.016	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.045	-0.010	12.291	-0.985	-0.985	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.020	-0.002	13.966	0.921	0.921	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.078	-0.013	8.321	-0.569	-0.569	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.010	-0.007	7.620	1.530	1.530	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.037	-0.034	8.445	-6.911	-6.911	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.880	-0.931	9.187	-41.013	-41.013	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.036	-0.031	11.071	-0.996	-0.996	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.797	-0.892	12.073	-36.911	-36.911	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.070	-0.062	14.569	0.764	0.764	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.760	0.851	15.915	33.215	33.215	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.012	-0.002	20.758	0.188	0.188	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.008	0.017	22.736	0.183	0.183	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.011	0.005	26.251	0.261	0.261	0.000	0.000	0.000	0.000
48	A	51	ASP	0	-0.096	-0.092	27.726	-0.654	-0.654	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.899	-0.954	28.591	-19.180	-19.180	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.826	0.870	26.092	21.449	21.449	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.806	-0.893	25.384	-23.015	-23.015	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.054	0.036	24.389	-1.037	-1.037	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.001	0.009	21.880	-1.186	-1.186	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.807	-0.879	20.755	-25.459	-25.459	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.869	0.919	19.518	22.103	22.103	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.010	-0.002	18.657	-1.251	-1.251	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.042	-0.030	16.338	-1.965	-1.965	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.001	0.005	14.731	-2.442	-2.442	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.852	-0.902	14.342	-34.174	-34.174	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.002	-0.012	13.232	-2.632	-2.632	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.016	0.001	10.177	-4.171	-4.171	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.813	-0.875	9.437	-44.339	-44.339	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.958	-0.975	11.137	-35.617	-35.617	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.866	0.941	10.701	34.788	34.788	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.001	0.018	7.015	-5.016	-5.016	0.000	0.000	0.000	0.000
66	A	69	CYS	0	-0.094	-0.043	6.139	-7.221	-7.221	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.029	-0.004	7.014	2.455	2.455	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.016	0.011	10.780	0.342	0.342	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.007	0.003	13.924	1.426	1.426	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.048	0.033	17.284	0.585	0.585	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.033	-0.026	20.504	0.797	0.797	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.038	0.026	24.089	0.297	0.297	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.070	0.044	26.215	-0.652	-0.652	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.002	-0.006	25.415	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.013	0.011	28.566	0.084	0.084	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.007	-0.017	32.305	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.035	-0.002	34.775	0.472	0.472	0.000	0.000	0.000	0.000
79	A	82	PRO	0	0.028	-0.006	34.334	-0.432	-0.432	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.956	0.988	33.238	16.844	16.844	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.920	-0.948	30.476	-19.563	-19.563	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.019	0.006	27.941	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.003	-0.016	22.896	-0.505	-0.505	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.019	0.006	23.439	-1.026	-1.026	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.770	-0.861	23.861	-21.517	-21.517	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.005	0.001	22.803	-0.232	-0.232	0.000	0.000	0.000	0.000
87	A	90	THR	0	0.004	-0.009	18.569	-1.433	-1.433	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.883	-0.974	19.651	-26.050	-26.050	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.045	-0.005	21.216	-0.444	-0.444	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.027	-0.002	17.147	-0.345	-0.345	0.000	0.000	0.000	0.000
91	A	94	CYS	0	-0.059	-0.011	16.091	-2.806	-2.806	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.868	-0.918	13.120	-39.214	-39.214	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.908	0.936	14.815	34.093	34.093	0.000	0.000	0.000	0.000
94	A	97	MET	0	0.028	0.050	16.875	-1.790	-1.790	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.032	-0.025	14.623	0.085	0.085	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.019	0.018	19.305	0.129	0.129	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.066	0.028	22.381	0.525	0.525	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.013	-0.005	15.532	0.238	0.238	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.030	0.015	21.503	0.569	0.569	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.945	-0.980	24.476	-21.684	-21.684	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.013	0.018	22.254	0.898	0.898	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.005	-0.003	22.016	0.479	0.479	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.855	0.939	25.887	22.332	22.332	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.000	-0.009	28.893	0.690	0.690	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.057	-0.028	26.633	0.746	0.746	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.010	-0.010	28.987	0.460	0.460	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.027	-0.019	31.361	0.628	0.628	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.912	0.966	31.646	19.635	19.635	0.000	0.000	0.000	0.000
109	A	112	GLN	0	-0.035	-0.007	31.786	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.003	-0.009	35.328	0.547	0.547	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.072	0.028	36.636	-0.373	-0.373	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.004	-0.007	37.802	-0.177	-0.177	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.005	0.023	32.704	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.009	-0.009	32.803	-0.587	-0.587	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.028	-0.012	34.339	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.054	-0.018	28.782	-0.287	-0.287	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.836	0.882	29.103	19.806	19.806	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.022	-0.016	24.359	0.377	0.377	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.015	0.017	21.692	0.290	0.290	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.002	-0.012	17.518	-0.537	-0.537	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.036	0.017	16.598	1.389	1.389	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.046	-0.017	10.681	-1.576	-1.576	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.828	0.869	11.732	39.558	39.558	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.041	0.017	9.431	-3.188	-3.188	0.000	0.000	0.000	0.000
126	A	129	CYS	0	-0.045	-0.007	6.291	-5.350	-5.350	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.016	-0.003	9.002	4.199	4.199	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.035	0.008	11.651	0.061	0.061	0.000	0.000	0.000	0.000
129	A	132	VAL	0	0.008	-0.005	15.066	1.437	1.437	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.021	-0.025	18.086	0.909	0.909	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.041	0.012	19.558	0.698	0.698	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.000	0.005	23.397	0.710	0.710	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.067	0.034	26.345	-0.494	-0.494	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.959	0.985	28.871	17.567	17.567	0.000	0.000	0.000	0.000
135	A	138	PRO	0	0.090	0.041	27.502	-0.326	-0.326	0.000	0.000	0.000	0.000
136	A	139	GLN	0	0.041	0.023	27.506	-0.960	-0.960	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.045	-0.029	28.966	0.025	0.025	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.022	-0.006	22.968	-0.409	-0.409	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.917	0.947	23.961	22.116	22.116	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.008	0.011	24.524	-0.637	-0.637	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.036	-0.015	22.819	-0.156	-0.156	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.002	-0.001	18.592	-0.912	-0.912	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.791	-0.870	20.797	-25.517	-25.517	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.042	-0.005	22.930	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.006	-0.011	18.767	-0.509	-0.509	0.000	0.000	0.000	0.000
146	A	149	MET	0	0.006	0.006	15.283	-2.698	-2.698	0.000	0.000	0.000	0.000
147	A	150	PRO	0	0.004	-0.001	16.169	-2.090	-2.090	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.010	0.010	15.949	-0.929	-0.929	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.016	-0.002	12.376	-2.208	-2.208	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.021	0.003	10.293	-3.301	-3.301	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.080	0.049	9.192	-4.997	-4.997	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.046	-0.020	10.217	-1.812	-1.812	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.055	0.023	5.886	-2.080	-2.080	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.826	-0.885	5.594	-72.333	-72.333	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.096	-0.049	6.312	-4.248	-4.248	0.000	0.000	0.000	0.000
156	A	159	ILE	0	-0.044	0.011	6.438	1.657	1.657	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.040	0.023	6.129	3.011	3.011	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.815	-0.926	9.032	-43.320	-43.320	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.006	-0.028	12.488	-0.364	-0.364	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.758	-0.871	16.076	-27.723	-27.723	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.006	0.009	19.199	1.113	1.113	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.090	-0.053	21.435	2.096	2.096	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.732	0.865	21.783	28.470	28.470	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.034	0.003	18.578	0.703	0.703	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.865	0.940	19.302	24.746	24.746	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.039	0.031	13.768	0.456	0.456	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.015	-0.013	15.877	-0.118	-0.118	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.782	0.844	8.634	52.579	52.579	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.022	0.014	14.835	0.441	0.441	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.837	0.904	11.606	43.875	43.875	0.000	0.000	0.000	0.000
175	A	178	LYS	0	0.056	0.046	15.696	6.082	6.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)