FMO DATABASE

FMODB ID: ZGRYN

Calculation Name: 2HQV-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CX01

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1688310.122359
FMO2-HF: Nuclear repulsion	1620787.000036
FMO2-HF: Total energy	-67523.122324
FMO2-MP2: Total energy	-67718.838156

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-101.475	-98.523	0.419	-1.831	-1.538	-0.015

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.919

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	13	PRO	0	0.003	-0.007	2.841	-20.756	-17.893	0.420	-1.824	-1.458	-0.015
4	A	14	MET	0	0.049	0.045	5.181	-0.179	-0.090	-0.001	-0.007	-0.080	0.000
5	A	15	SER	0	-0.007	-0.002	7.061	2.905	2.905	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.060	0.014	10.814	-0.363	-0.363	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.001	0.003	13.642	0.446	0.446	0.000	0.000	0.000	0.000
8	A	18	ALA	0	-0.012	-0.005	9.289	0.515	0.515	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.033	-0.026	9.508	-3.222	-3.222	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.841	0.907	11.700	17.115	17.115	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.028	-0.032	13.506	1.823	1.823	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.850	-0.914	11.056	-26.138	-26.138	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.870	-0.933	13.186	-20.637	-20.637	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.840	-0.918	15.912	-14.781	-14.781	0.000	0.000	0.000	0.000
15	A	25	ARG	0	-0.077	0.010	12.035	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	26	GLN	0	0.060	0.019	14.071	0.755	0.755	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.016	0.003	17.759	0.963	0.963	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.840	0.900	18.386	16.761	16.761	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.013	0.009	19.318	0.705	0.705	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.003	-0.017	20.319	0.665	0.665	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.039	-0.013	23.376	0.630	0.630	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.023	-0.016	24.435	0.575	0.575	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.035	-0.015	24.664	0.432	0.432	0.000	0.000	0.000	0.000
24	A	34	ALA	0	-0.003	0.007	26.734	0.350	0.350	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.929	-0.966	29.842	-9.159	-9.159	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.815	0.890	31.235	9.064	9.064	0.000	0.000	0.000	0.000
27	A	37	PRO	0	-0.046	-0.018	31.306	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.864	-0.941	33.376	-8.607	-8.607	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.100	0.083	34.132	0.257	0.257	0.000	0.000	0.000	0.000
30	A	40	ILE	0	-0.034	-0.021	28.553	0.096	0.096	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.007	0.000	31.309	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.792	-0.888	27.548	-11.517	-11.517	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.066	0.026	24.554	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.003	-0.008	24.123	-0.462	-0.462	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.048	-0.032	25.633	0.029	0.029	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.007	0.020	24.780	0.066	0.066	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.889	0.952	22.500	11.316	11.316	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.028	-0.020	23.510	0.090	0.090	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.806	-0.896	18.010	-17.316	-17.316	0.000	0.000	0.000	0.000
40	A	50	VAL	0	0.000	0.000	14.851	-0.462	-0.462	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.004	0.017	15.942	0.998	0.998	0.000	0.000	0.000	0.000
42	A	52	PRO	0	0.013	-0.007	17.959	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.009	0.003	16.196	0.299	0.299	0.000	0.000	0.000	0.000
44	A	54	GLU	0	-0.044	-0.055	13.511	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.035	0.024	16.892	0.278	0.278	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.019	-0.019	20.376	0.494	0.494	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.025	-0.009	16.919	0.405	0.405	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.019	-0.004	17.982	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.054	-0.013	21.069	0.809	0.809	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.004	-0.004	23.853	-0.210	-0.210	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.040	0.016	24.224	0.144	0.144	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.019	-0.014	25.219	0.488	0.488	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.013	-0.001	26.890	0.282	0.282	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.001	-0.005	22.744	0.117	0.117	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.020	0.016	23.246	-0.454	-0.454	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.012	-0.006	19.866	0.261	0.261	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.040	0.045	21.623	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.021	0.004	18.827	-0.546	-0.546	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.062	0.021	18.759	0.746	0.746	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.856	-0.909	20.437	-13.159	-13.159	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.821	0.892	22.393	12.663	12.663	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.030	0.008	24.093	0.458	0.458	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.830	-0.911	25.901	-10.499	-10.499	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.027	-0.006	28.689	0.389	0.389	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.036	0.015	25.832	0.298	0.298	0.000	0.000	0.000	0.000
66	A	76	TRP	0	-0.005	-0.015	29.762	0.148	0.148	0.000	0.000	0.000	0.000
67	A	77	ASN	0	-0.027	-0.030	31.500	0.435	0.435	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.917	-0.958	33.139	-8.622	-8.622	0.000	0.000	0.000	0.000
69	A	79	MET	0	-0.044	-0.018	30.277	0.167	0.167	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.822	0.918	34.977	8.328	8.328	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.013	0.027	37.686	0.267	0.267	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.031	-0.022	32.314	0.119	0.119	0.000	0.000	0.000	0.000
73	A	83	GLY	0	-0.005	0.018	39.301	0.150	0.150	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.842	-0.900	40.290	-7.354	-7.354	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.048	0.035	35.855	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.023	-0.015	36.755	0.235	0.235	0.000	0.000	0.000	0.000
77	A	87	MET	0	-0.016	0.006	30.918	-0.352	-0.352	0.000	0.000	0.000	0.000
78	A	88	ILE	0	0.008	0.006	32.181	0.182	0.182	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.023	0.010	29.422	-0.435	-0.435	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.010	-0.006	29.029	0.150	0.150	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.046	-0.022	28.263	-0.381	-0.381	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.019	-0.016	29.299	0.005	0.005	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.918	-0.953	30.298	-9.532	-9.532	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.031	-0.016	33.048	0.337	0.337	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.001	0.003	32.876	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.013	-0.007	34.192	0.306	0.306	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.910	-0.964	35.129	-8.727	-8.727	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.019	-0.018	37.329	0.249	0.249	0.000	0.000	0.000	0.000
89	A	99	PRO	0	-0.005	0.008	38.520	-0.169	-0.169	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.059	0.006	40.553	0.141	0.141	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.045	0.031	39.909	-0.230	-0.230	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.034	0.030	33.673	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	103	PRO	0	-0.001	0.016	36.598	0.135	0.135	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.865	-0.928	36.698	-7.942	-7.942	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.019	-0.002	33.536	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.039	-0.015	34.087	0.064	0.064	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.841	-0.913	26.321	-11.409	-11.409	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.014	-0.009	29.952	0.148	0.148	0.000	0.000	0.000	0.000
99	A	109	HIS	0	-0.046	-0.033	26.942	-0.174	-0.174	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.052	0.033	24.287	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	111	TRP	0	-0.028	-0.013	25.027	-0.288	-0.288	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.037	0.018	27.928	0.259	0.259	0.000	0.000	0.000	0.000
103	A	113	ASN	0	-0.021	-0.008	29.807	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.014	-0.002	32.763	0.147	0.147	0.000	0.000	0.000	0.000
105	A	115	HIS	0	0.026	0.008	35.296	0.225	0.225	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.012	-0.007	39.124	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.951	-0.959	42.147	-6.712	-6.712	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.016	-0.035	40.265	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.031	0.001	41.794	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.051	-0.014	35.820	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.047	0.009	36.854	0.068	0.068	0.000	0.000	0.000	0.000
112	A	122	GLY	0	-0.024	-0.002	35.195	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.063	-0.055	31.229	0.205	0.205	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.032	0.026	26.467	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.800	0.883	21.062	13.726	13.726	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.843	0.899	23.293	10.894	10.894	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.836	-0.902	20.509	-14.058	-14.058	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.011	0.003	18.586	-0.941	-0.941	0.000	0.000	0.000	0.000
119	A	129	CYS	0	-0.070	-0.028	18.323	-0.599	-0.599	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.022	-0.010	14.741	-0.401	-0.401	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.026	-0.013	16.712	-0.351	-0.351	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.011	0.010	18.961	0.408	0.408	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.026	-0.014	21.031	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	134	PHE	0	0.032	0.010	23.587	0.434	0.434	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.011	0.000	25.071	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.769	-0.853	27.553	-9.169	-9.169	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.904	0.949	28.273	10.499	10.499	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.020	-0.008	31.586	0.293	0.293	0.000	0.000	0.000	0.000
129	A	139	PHE	0	-0.005	-0.022	32.287	-0.307	-0.307	0.000	0.000	0.000	0.000
130	A	140	HIS	0	0.049	0.019	34.795	0.245	0.245	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.010	0.016	37.166	0.262	0.262	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.900	0.961	38.913	7.521	7.521	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.742	0.824	34.368	8.729	8.729	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.009	-0.001	33.737	0.276	0.276	0.000	0.000	0.000	0.000
135	A	145	CYS	0	0.003	0.008	32.565	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	146	SER	0	0.008	0.011	30.115	0.132	0.132	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.034	0.020	27.203	-0.308	-0.308	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.005	-0.007	23.932	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	149	PHE	0	0.069	0.027	23.590	-0.461	-0.461	0.000	0.000	0.000	0.000
140	A	150	MET	0	-0.005	0.010	19.017	0.364	0.364	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.069	0.019	18.108	-0.931	-0.931	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.032	0.006	13.246	-0.572	-0.572	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.047	-0.011	13.100	-1.657	-1.657	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.031	0.014	15.137	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.006	0.001	16.596	0.732	0.732	0.000	0.000	0.000	0.000
146	A	156	ALA	0	-0.002	-0.012	20.141	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	157	MET	0	-0.100	-0.042	21.931	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.005	-0.003	24.353	0.417	0.417	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.802	0.907	26.619	11.128	11.128	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.049	0.026	29.446	0.346	0.346	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.017	-0.018	31.221	-0.233	-0.233	0.000	0.000	0.000	0.000
152	A	162	VAL	0	0.007	0.004	34.413	0.216	0.216	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.752	0.864	37.055	7.615	7.615	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.838	0.903	38.295	8.070	8.070	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.796	-0.902	43.060	-6.760	-6.760	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.843	-0.931	46.805	-6.409	-6.409	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.032	-0.003	49.060	0.141	0.141	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.767	0.890	45.179	6.501	6.501	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.967	-0.992	43.801	-7.014	-7.014	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.022	-0.014	37.796	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	171	LEU	0	0.041	0.014	41.809	0.116	0.116	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.048	0.032	42.278	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.001	-0.004	42.481	-0.118	-0.118	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.048	-0.038	38.671	-0.201	-0.201	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.013	-0.012	36.825	-0.238	-0.238	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.031	0.015	37.505	-0.221	-0.221	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.943	0.971	37.582	7.550	7.550	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.027	-0.013	30.460	-0.263	-0.263	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.855	-0.926	33.105	-8.855	-8.855	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.922	-0.954	33.552	-8.576	-8.576	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.026	-0.014	30.222	-0.237	-0.237	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.804	0.898	28.460	9.590	9.590	0.000	0.000	0.000	0.000
173	A	183	ASP	-1	-0.887	-0.962	28.850	-10.062	-10.062	0.000	0.000	0.000	0.000
174	A	184	GLY	0	-0.029	0.000	30.180	-0.125	-0.125	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.066	-0.050	25.054	-0.280	-0.280	0.000	0.000	0.000	0.000
176	A	186	ARG	0	0.015	0.024	24.984	-1.684	-1.684	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)