FMO DATABASE

FMODB ID: 8Q1RY

Calculation Name: 6J4J-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6J4J

Chain ID: A

ChEMBL ID:

UniProt ID: Q94IC4

Base Structure: X-ray

Registration Date: 2025-10-06

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	-1850915.678775
FMO2-HF: Nuclear repulsion	1781398.614253
FMO2-HF: Total energy	-69517.064522
FMO2-MP2: Total energy	-69724.995704

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:33:ASN)

Summations of interaction energy for fragment #1(A:33:ASN)

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.
-72.621	-70.883	-0.007	-0.862	-0.869	-0.001

Interaction energy analysis for fragmet #1(A:33:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.922

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	35	SER	0	-0.051	-0.019	3.699	-9.888	-8.424	-0.006	-0.754	-0.704	-0.001
76	A	108	ARG	1	0.809	0.886	4.070	42.773	43.047	-0.001	-0.108	-0.165	0.000
4	A	36	LEU	0	-0.002	-0.016	5.792	2.566	2.566	0.000	0.000	0.000	0.000
5	A	37	ALA	0	0.035	0.024	8.165	2.779	2.779	0.000	0.000	0.000	0.000
6	A	38	ARG	1	0.737	0.867	10.278	26.451	26.451	0.000	0.000	0.000	0.000
7	A	39	GLN	0	0.010	-0.001	12.028	0.158	0.158	0.000	0.000	0.000	0.000
8	A	40	ASN	0	-0.046	-0.032	15.635	0.474	0.474	0.000	0.000	0.000	0.000
9	A	41	TYR	0	0.029	0.005	14.186	1.093	1.093	0.000	0.000	0.000	0.000
10	A	42	ALA	0	0.061	0.034	15.384	-1.429	-1.429	0.000	0.000	0.000	0.000
11	A	43	ASP	-1	-0.817	-0.911	13.054	-21.578	-21.578	0.000	0.000	0.000	0.000
12	A	44	ASP	-1	-0.809	-0.846	15.670	-13.195	-13.195	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.046	0.011	18.444	0.541	0.541	0.000	0.000	0.000	0.000
14	A	46	GLU	-1	-0.805	-0.871	11.470	-24.975	-24.975	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.053	-0.039	16.267	0.038	0.038	0.000	0.000	0.000	0.000
16	A	48	ALA	0	-0.005	0.000	17.915	0.464	0.464	0.000	0.000	0.000	0.000
17	A	49	ILE	0	0.043	0.025	17.969	0.577	0.577	0.000	0.000	0.000	0.000
18	A	50	ASN	0	0.023	-0.001	14.164	0.232	0.232	0.000	0.000	0.000	0.000
19	A	51	GLU	-1	-0.879	-0.909	18.613	-11.790	-11.790	0.000	0.000	0.000	0.000
20	A	52	GLN	0	-0.026	-0.033	22.034	0.378	0.378	0.000	0.000	0.000	0.000
21	A	53	ILE	0	-0.012	-0.007	18.025	0.316	0.316	0.000	0.000	0.000	0.000
22	A	54	ASN	0	-0.049	-0.034	22.088	0.678	0.678	0.000	0.000	0.000	0.000
23	A	55	VAL	0	0.000	0.014	23.708	0.520	0.520	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.787	-0.894	25.514	-10.765	-10.765	0.000	0.000	0.000	0.000
25	A	57	TYR	0	0.021	-0.001	21.147	0.394	0.394	0.000	0.000	0.000	0.000
26	A	58	ASN	0	-0.033	-0.027	26.611	0.639	0.639	0.000	0.000	0.000	0.000
27	A	59	VAL	0	0.004	0.010	29.251	0.383	0.383	0.000	0.000	0.000	0.000
28	A	60	SER	0	-0.026	-0.011	29.115	0.272	0.272	0.000	0.000	0.000	0.000
29	A	61	TYR	0	0.001	-0.013	29.847	0.327	0.327	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.007	-0.014	31.831	0.322	0.322	0.000	0.000	0.000	0.000
31	A	63	TYR	0	-0.025	-0.042	34.207	0.467	0.467	0.000	0.000	0.000	0.000
32	A	64	HIS	0	-0.011	0.005	33.573	0.271	0.271	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.028	-0.012	35.724	0.200	0.200	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.014	0.001	37.931	0.252	0.252	0.000	0.000	0.000	0.000
35	A	67	PHE	0	0.022	0.004	38.182	0.190	0.190	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.010	-0.010	39.203	0.198	0.198	0.000	0.000	0.000	0.000
37	A	69	TYR	0	-0.047	-0.035	41.147	0.132	0.132	0.000	0.000	0.000	0.000
38	A	70	PHE	0	-0.016	-0.036	43.838	0.193	0.193	0.000	0.000	0.000	0.000
39	A	71	ASP	-1	-0.927	-0.970	43.663	-7.002	-7.002	0.000	0.000	0.000	0.000
40	A	72	ARG	1	0.795	0.891	43.639	7.022	7.022	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.911	-0.959	47.720	-6.101	-6.101	0.000	0.000	0.000	0.000
42	A	74	ASN	0	-0.030	-0.023	50.650	0.019	0.019	0.000	0.000	0.000	0.000
43	A	75	ILE	0	-0.064	-0.018	48.555	0.071	0.071	0.000	0.000	0.000	0.000
44	A	76	ALA	0	-0.026	-0.019	50.417	0.071	0.071	0.000	0.000	0.000	0.000
45	A	77	LEU	0	-0.047	-0.001	49.009	0.074	0.074	0.000	0.000	0.000	0.000
46	A	78	LYS	1	0.964	0.966	46.848	6.542	6.542	0.000	0.000	0.000	0.000
47	A	79	GLY	0	0.046	0.025	46.121	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	80	LEU	0	-0.027	-0.022	45.150	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	81	ALA	0	-0.027	-0.003	43.110	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	82	LYS	1	0.762	0.880	41.580	7.147	7.147	0.000	0.000	0.000	0.000
51	A	83	PHE	0	0.092	0.036	40.324	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	84	PHE	0	0.008	-0.004	39.148	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	85	LYS	1	0.865	0.944	36.919	7.963	7.963	0.000	0.000	0.000	0.000
54	A	86	GLU	-1	-0.829	-0.916	35.762	-8.059	-8.059	0.000	0.000	0.000	0.000
55	A	87	SER	0	0.000	-0.009	35.160	-0.203	-0.203	0.000	0.000	0.000	0.000
56	A	88	SER	0	-0.065	-0.045	33.265	-0.387	-0.387	0.000	0.000	0.000	0.000
57	A	89	GLU	-1	-0.943	-0.952	31.327	-9.881	-9.881	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.837	-0.919	30.230	-9.679	-9.679	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.833	-0.917	29.693	-10.341	-10.341	0.000	0.000	0.000	0.000
60	A	92	ARG	1	0.758	0.869	26.261	10.481	10.481	0.000	0.000	0.000	0.000
61	A	93	GLU	-1	-0.876	-0.937	25.489	-11.134	-11.134	0.000	0.000	0.000	0.000
62	A	94	HIS	1	0.809	0.902	25.212	9.831	9.831	0.000	0.000	0.000	0.000
63	A	95	ALA	0	0.032	0.013	23.242	-0.570	-0.570	0.000	0.000	0.000	0.000
64	A	96	GLU	-1	-0.908	-0.950	21.057	-13.567	-13.567	0.000	0.000	0.000	0.000
65	A	97	GLN	0	-0.058	-0.015	20.439	-0.756	-0.756	0.000	0.000	0.000	0.000
66	A	98	LEU	0	0.014	0.008	20.582	-0.773	-0.773	0.000	0.000	0.000	0.000
67	A	99	ILE	0	-0.033	-0.020	16.191	-1.159	-1.159	0.000	0.000	0.000	0.000
68	A	100	LYS	1	0.901	0.949	15.763	13.791	13.791	0.000	0.000	0.000	0.000
69	A	101	TYR	0	0.026	0.005	15.970	-1.340	-1.340	0.000	0.000	0.000	0.000
70	A	102	GLN	0	0.021	0.009	13.456	-0.919	-0.919	0.000	0.000	0.000	0.000
71	A	103	ASN	0	-0.035	-0.020	11.410	-2.399	-2.399	0.000	0.000	0.000	0.000
72	A	104	ILE	0	-0.034	-0.005	11.938	-1.577	-1.577	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.772	0.880	14.404	16.646	16.646	0.000	0.000	0.000	0.000
74	A	106	GLY	0	-0.049	-0.022	10.219	-0.700	-0.700	0.000	0.000	0.000	0.000
75	A	107	GLY	0	0.058	0.020	9.562	-3.240	-3.240	0.000	0.000	0.000	0.000
77	A	109	VAL	0	0.039	0.024	10.555	1.574	1.574	0.000	0.000	0.000	0.000
78	A	110	VAL	0	-0.051	-0.022	12.732	-0.897	-0.897	0.000	0.000	0.000	0.000
79	A	111	LEU	0	-0.009	-0.001	15.006	0.850	0.850	0.000	0.000	0.000	0.000
80	A	112	HIS	0	0.017	0.013	17.623	0.279	0.279	0.000	0.000	0.000	0.000
81	A	113	PRO	0	-0.012	-0.007	20.283	0.211	0.211	0.000	0.000	0.000	0.000
82	A	114	ILE	0	0.019	0.021	23.439	0.134	0.134	0.000	0.000	0.000	0.000
83	A	115	THR	0	-0.040	-0.021	26.618	0.135	0.135	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.025	-0.014	29.916	0.036	0.036	0.000	0.000	0.000	0.000
85	A	117	PRO	0	-0.002	0.014	33.039	0.119	0.119	0.000	0.000	0.000	0.000
86	A	118	PRO	0	-0.012	-0.017	35.605	0.092	0.092	0.000	0.000	0.000	0.000
87	A	119	SER	0	-0.010	-0.035	39.365	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	120	GLU	-1	-0.808	-0.845	41.148	-6.888	-6.888	0.000	0.000	0.000	0.000
89	A	121	PHE	0	-0.008	-0.021	39.550	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.923	-0.945	45.702	-5.983	-5.983	0.000	0.000	0.000	0.000
91	A	123	HIS	0	-0.033	-0.042	48.461	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	124	SER	0	-0.017	-0.003	51.216	0.098	0.098	0.000	0.000	0.000	0.000
93	A	125	GLU	-1	-0.825	-0.903	53.824	-5.783	-5.783	0.000	0.000	0.000	0.000
94	A	126	LYS	1	0.824	0.902	49.423	6.413	6.413	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.002	0.006	53.228	0.065	0.065	0.000	0.000	0.000	0.000
96	A	128	ASP	-1	-0.748	-0.865	48.574	-6.352	-6.352	0.000	0.000	0.000	0.000
97	A	129	ALA	0	0.026	0.013	47.855	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	130	LEU	0	-0.038	-0.006	47.689	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	131	TYR	0	-0.027	-0.010	44.319	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	132	ALA	0	0.058	0.027	43.878	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	133	MET	0	0.009	0.026	43.004	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	134	GLU	-1	-0.767	-0.870	43.893	-6.528	-6.528	0.000	0.000	0.000	0.000
103	A	135	LEU	0	-0.012	0.011	39.375	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.046	0.022	39.337	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	137	LEU	0	-0.023	-0.015	39.124	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	138	SER	0	-0.072	-0.052	39.974	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	139	LEU	0	-0.001	0.009	34.892	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	140	GLU	-1	-0.765	-0.822	34.852	-9.081	-9.081	0.000	0.000	0.000	0.000
109	A	141	LYS	1	0.911	0.949	35.265	7.359	7.359	0.000	0.000	0.000	0.000
110	A	142	LEU	0	0.013	0.016	32.640	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	143	THR	0	0.037	0.010	29.970	-0.347	-0.347	0.000	0.000	0.000	0.000
112	A	144	ASN	0	0.002	-0.016	31.013	-0.426	-0.426	0.000	0.000	0.000	0.000
113	A	145	GLU	-1	-0.990	-0.983	32.715	-9.062	-9.062	0.000	0.000	0.000	0.000
114	A	146	LYS	1	0.828	0.909	27.313	10.710	10.710	0.000	0.000	0.000	0.000
115	A	147	LEU	0	0.059	0.030	27.176	-0.334	-0.334	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.017	-0.013	28.890	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	149	HIS	0	-0.032	-0.006	25.089	0.221	0.221	0.000	0.000	0.000	0.000
118	A	150	VAL	0	0.016	0.000	23.420	-0.305	-0.305	0.000	0.000	0.000	0.000
119	A	151	HIS	1	0.782	0.870	25.751	10.265	10.265	0.000	0.000	0.000	0.000
120	A	152	SER	0	-0.019	-0.003	28.343	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	153	VAL	0	-0.048	-0.026	22.213	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	154	ALA	0	0.021	0.018	24.196	-0.393	-0.393	0.000	0.000	0.000	0.000
123	A	155	ASP	-1	-0.842	-0.916	25.251	-10.830	-10.830	0.000	0.000	0.000	0.000
124	A	156	ARG	1	0.779	0.872	23.872	12.191	12.191	0.000	0.000	0.000	0.000
125	A	157	ASN	0	-0.105	-0.076	21.717	-0.438	-0.438	0.000	0.000	0.000	0.000
126	A	158	ASN	0	-0.056	-0.021	23.478	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	159	ASP	-1	-0.783	-0.876	20.568	-15.607	-15.607	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.036	0.002	23.837	0.170	0.170	0.000	0.000	0.000	0.000
129	A	161	GLN	0	0.029	0.033	21.480	-0.439	-0.439	0.000	0.000	0.000	0.000
130	A	162	LEU	0	0.015	0.006	21.162	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	163	ALA	0	-0.021	-0.009	23.288	0.293	0.293	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.836	-0.919	26.737	-11.118	-11.118	0.000	0.000	0.000	0.000
133	A	165	PHE	0	-0.027	-0.007	22.157	0.117	0.117	0.000	0.000	0.000	0.000
134	A	166	ILE	0	0.002	-0.004	24.520	0.210	0.210	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.870	-0.924	27.361	-9.879	-9.879	0.000	0.000	0.000	0.000
136	A	168	SER	0	-0.066	-0.041	28.958	0.469	0.469	0.000	0.000	0.000	0.000
137	A	169	GLU	-1	-0.939	-0.967	25.808	-11.122	-11.122	0.000	0.000	0.000	0.000
138	A	170	PHE	0	-0.017	-0.004	24.516	0.060	0.060	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.029	-0.013	29.972	0.407	0.407	0.000	0.000	0.000	0.000
140	A	172	TYR	0	0.016	-0.004	32.829	0.421	0.421	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.769	-0.869	32.555	-8.592	-8.592	0.000	0.000	0.000	0.000
142	A	174	GLN	0	0.063	0.033	32.265	0.516	0.516	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.028	-0.022	35.009	0.295	0.295	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.781	0.878	36.674	8.819	8.819	0.000	0.000	0.000	0.000
145	A	177	SER	0	-0.009	-0.011	36.794	0.336	0.336	0.000	0.000	0.000	0.000
146	A	178	ILE	0	0.007	-0.008	37.196	0.262	0.262	0.000	0.000	0.000	0.000
147	A	179	LYS	1	0.801	0.889	40.448	7.004	7.004	0.000	0.000	0.000	0.000
148	A	180	LYS	1	0.992	1.008	39.179	8.117	8.117	0.000	0.000	0.000	0.000
149	A	181	ILE	0	0.023	0.016	39.480	0.212	0.212	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.018	-0.012	43.603	0.161	0.161	0.000	0.000	0.000	0.000
151	A	183	GLU	-1	-0.837	-0.908	46.100	-6.532	-6.532	0.000	0.000	0.000	0.000
152	A	184	TYR	0	0.008	0.011	43.277	0.156	0.156	0.000	0.000	0.000	0.000
153	A	185	VAL	0	-0.016	0.000	46.114	0.147	0.147	0.000	0.000	0.000	0.000
154	A	186	ALA	0	-0.043	-0.025	48.820	0.152	0.152	0.000	0.000	0.000	0.000
155	A	187	GLN	0	-0.014	-0.030	49.607	0.194	0.194	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.000	0.000	48.529	0.140	0.140	0.000	0.000	0.000	0.000
157	A	189	ARG	1	0.787	0.881	50.263	6.338	6.338	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.055	-0.007	54.670	0.117	0.117	0.000	0.000	0.000	0.000
159	A	191	VAL	0	-0.039	-0.010	55.026	0.119	0.119	0.000	0.000	0.000	0.000
160	A	192	GLY	0	0.027	0.027	57.217	0.103	0.103	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.834	0.882	55.923	5.535	5.535	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.008	0.008	57.092	0.101	0.101	0.000	0.000	0.000	0.000
163	A	195	HIS	0	0.028	0.004	57.409	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.043	0.030	58.094	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	197	VAL	0	0.011	-0.006	52.153	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	198	TRP	0	0.035	0.020	53.302	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	199	HIS	0	-0.003	-0.003	54.492	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	200	PHE	0	0.006	-0.003	48.160	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	201	ASP	-1	-0.793	-0.890	49.221	-6.582	-6.582	0.000	0.000	0.000	0.000
170	A	202	GLN	0	0.014	-0.004	50.262	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	203	LYS	1	0.802	0.897	48.791	6.462	6.462	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.028	-0.012	45.168	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	205	LEU	0	-0.009	-0.012	46.474	-0.163	-0.163	0.000	0.000	0.000	0.000
174	A	206	HIS	0	-0.185	-0.089	47.544	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	207	ASP	-2	-1.718	-1.820	44.801	-13.872	-13.872	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASN)